KEGG   COMPOUND: C05122
Entry
C05122                      Compound                               

Name
Taurocholate;
Taurocholic acid;
Cholyltaurine
Formula
C26H45NO7S
Exact mass
515.2917
Mol weight
515.703
Structure
Reaction
Pathway
map00120  Primary bile acid biosynthesis
map00121  Secondary bile acid biosynthesis
map00430  Taurine and hypotaurine metabolism
map01100  Metabolic pathways
map04976  Bile secretion
map04979  Cholesterol metabolism
Module
M00106  Conjugated bile acid biosynthesis, cholate => taurocholate/glycocholate
Enzyme
2.3.1.65        3.5.1.24
Brite
Compounds with biological roles [BR:br08001]
 Steroids
  24-Carbon atoms
   Cholane derivatives
    C05122  Taurocholate
Lipids [BR:br08002]
 ST  Sterol lipids
  ST04 Bile acids and derivatives
   ST0402 C26 bile acids, alcohols, and derivatives
    C05122  Taurocholic acid
  ST05 Steroid conjugates
   ST0504 Taurine conjugates
    C05122  Taurocholate
Other DBs
CAS: 81-24-3
PubChem: 7544
ChEBI: 28865
ChEMBL: CHEMBL2220197 CHEMBL224867
LIPIDMAPS: LMST05040001
PDB-CCD: TCH[PDBj]
3DMET: B04981
NIKKAJI: J8.603G
LinkDB
KCF data

ATOM        35
            1   C1y C    14.9886  -18.2170
            2   C1y C    16.0967  -17.5276
            3   C1y C    13.7484  -17.5398
            4   C1y C    14.9257  -19.5710
            5   C1z C    16.1028  -16.1674
            6   C1x C    18.4512  -17.5404
            7   C1z C    12.5834  -18.2229
            8   C1x C    13.8049  -16.1857
            9   C1x C    13.7545  -20.2357
            10  O1a O    16.0784  -20.2357
            11  C1y C    17.2800  -15.4904
            12  C1y C    14.9135  -15.4963
            13  C1a C    16.1286  -14.7519
            14  C1x C    18.4512  -16.1796
            15  C1y C    12.5834  -19.5648
            16  C1x C    11.4183  -17.5580
            17  C1a C    12.5773  -16.8993
            18  C1c C    17.2863  -13.6137
            19  O1a O    14.7932  -14.2052
            20  C1x C    11.4183  -20.2419
            21  C1x C    10.2716  -18.2229
            22  C1b C    18.4329  -12.9487
            23  C1a C    16.0709  -12.6685
            24  C1y C    10.2716  -19.5648
            25  C1b C    19.5796  -13.6197
            26  O1a O     9.1189  -20.2236
            27  C5a C    20.7324  -12.9610
            28  N1b N    21.8791  -13.6258
            29  O5a O    20.7391  -11.6312
            30  C1b C    23.0651  -12.9500
            31  C1b C    24.2626  -13.6413
            32  S4a S    25.6626  -13.6413
            33  O1d O    25.6626  -15.0413
            34  O1d O    25.6626  -12.2413
            35  O1d O    27.0626  -13.6413
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1 #Up
            17   11  18 1
            18   12  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1 #Down
            23   20  24 1
            24   22  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   27  28 1
            28   27  29 2
            29    8  12 1
            30    9  15 1
            31   11  14 1
            32   21  24 1
            33   28  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 2
            37   32  34 2
            38   32  35 1

» Japanese version

KEGG   COMPOUND: C01921
Entry
C01921                      Compound                               

Name
Glycocholate;
Glycocholic acid;
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oylglycine
Formula
C26H43NO6
Exact mass
465.309
Mol weight
465.6227
Structure
Reaction
Pathway
map00120  Primary bile acid biosynthesis
map00121  Secondary bile acid biosynthesis
map01100  Metabolic pathways
map04976  Bile secretion
map04979  Cholesterol metabolism
Module
M00106  Conjugated bile acid biosynthesis, cholate => taurocholate/glycocholate
Enzyme
2.3.1.65        3.5.1.24
Brite
Compounds with biological roles [BR:br08001]
 Steroids
  24-Carbon atoms
   Cholane derivatives
    C01921  Glycocholate
Lipids [BR:br08002]
 ST  Sterol lipids
  ST04 Bile acids and derivatives
   ST0402 C26 bile acids, alcohols, and derivatives
    C01921  3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oylglycine
  ST05 Steroid conjugates
   ST0503 Glycine conjugates
    C01921  Glycocholate
Other DBs
CAS: 475-31-0
PubChem: 5027
ChEBI: 17687 29746
ChEMBL: CHEMBL411070
LIPIDMAPS: LMST05030001
KNApSAcK: C00030410
PDB-CCD: GCH[PDBj]
3DMET: B04823
NIKKAJI: J12.411G
LinkDB
KCF data

ATOM        33
            1   C1y C    24.4292  -21.9965
            2   C1y C    25.5474  -21.3240
            3   C1y C    23.2730  -21.3366
            4   C1y C    24.4292  -23.3097
            5   C1z C    25.5412  -20.0233
            6   C1x C    27.8850  -21.3366
            7   C1z C    22.1481  -21.9965
            8   C1x C    23.2604  -20.0359
            9   C1x C    23.2855  -23.9758
            10  O1a O    25.6103  -23.9883
            11  C1y C    26.6849  -19.3509
            12  C1y C    24.4102  -19.3635
            13  C1a C    25.4911  -18.6699
            14  C1x C    27.8285  -20.0046
            15  C1y C    22.1544  -23.3223
            16  C1x C    20.9982  -21.3554
            17  C1a C    22.1292  -20.3312
            18  C1c C    26.6785  -17.5611
            19  O1a O    24.3676  -18.2389
            20  C1x C    21.0108  -23.9883
            21  C1x C    19.8609  -22.0152
            22  C1b C    27.8600  -16.8699
            23  C1a C    25.4910  -16.6067
            24  C1y C    19.8671  -23.3349
            25  O1a O    18.6858  -24.0197
            26  C1b C    29.0724  -17.5700
            27  C5a C    30.2849  -16.8700
            28  N1b N    31.4973  -17.5700
            29  O5a O    30.2849  -15.4702
            30  C1b C    32.7124  -16.8700
            31  C6a C    33.9249  -17.5700
            32  O6a O    35.1560  -16.8590
            33  O6a O    33.9250  -18.9698
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1 #Up
            17   11  18 1
            18   12  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1 #Down
            23   20  24 1
            24   24  25 1 #Down
            25    8  12 1
            26    9  15 1
            27   11  14 1
            28   21  24 1
            29   22  26 1
            30   26  27 1
            31   27  28 1
            32   27  29 2
            33   28  30 1
            34   30  31 1
            35   31  32 1
            36   31  33 2

» Japanese version

KEGG   COMPOUND: C00486
Entry
C00486                      Compound                               

Name
Bilirubin
Formula
C33H36N4O6
Exact mass
584.2635
Mol weight
584.6621
Structure
Reaction
Pathway
map00860  Porphyrin and chlorophyll metabolism
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
map04976  Bile secretion
Enzyme
1.3.1.24        1.3.3.5         1.3.98.-        2.4.1.17
Other DBs
CAS: 635-65-4
PubChem: 3769
ChEBI: 16990
ChEMBL: CHEMBL501680
KNApSAcK: C00029828
PDB-CCD: BLR[PDBj]
3DMET: B01261
NIKKAJI: J674.476A
LinkDB
KCF data

ATOM        43
            1   C8y C    26.8967  -17.9118
            2   C8y C    28.0346  -18.7346
            3   C1b C    25.6888  -18.6121
            4   N4x N    27.3169  -16.5697
            5   C8y C    29.1783  -17.9002
            6   C1b C    27.9705  -20.1292
            7   C8y C    24.4809  -17.9176
            8   C8y C    28.7407  -16.5464
            9   C1a C    30.5088  -18.3261
            10  C8y C    23.3490  -18.7404
            11  N4x N    24.1367  -16.6047
            12  C2b C    29.4410  -15.3268
            13  C8y C    22.2052  -17.9059
            14  C1b C    23.3490  -20.1351
            15  C8y C    22.6487  -16.5638
            16  C2y C    28.7291  -14.1072
            17  C1a C    20.8748  -18.3320
            18  C1b C    22.1468  -20.8353
            19  C2b C    21.9426  -15.3327
            20  C2y C    29.1550  -12.7710
            21  N1x N    27.3169  -14.1072
            22  C6a C    22.1468  -22.2299
            23  C2y C    22.6545  -14.1189
            24  C2y C    28.0171  -11.9598
            25  C2b C    30.4797  -12.3333
            26  C5x C    26.9026  -12.7710
            27  O6a O    20.9389  -22.9301
            28  O6a O    23.3547  -22.9244
            29  C2y C    22.2286  -12.7827
            30  N1x N    24.0607  -14.1189
            31  C1a C    28.0171  -10.5595
            32  C2a C    31.5241  -13.2670
            33  O5x O    26.0973  -11.7440
            34  C2y C    23.3607  -11.9657
            35  C1a C    20.9098  -12.3392
            36  C5x C    24.4868  -12.7827
            37  C2b C    23.3664  -10.5652
            38  O5x O    25.2570  -11.6973
            39  C2a C    24.5801   -9.8767
            40  C1b C    29.2525  -20.8220
            41  C6a C    29.2584  -22.2180
            42  O6a O    30.4704  -22.9110
            43  O6a O    28.0523  -22.9213
BOND        46
            1     2   5 1
            2     2   6 1
            3     3   7 1
            4     4   8 1
            5     5   9 1
            6     7  10 2
            7     7  11 1
            8     8  12 1
            9    10  13 1
            10   10  14 1
            11   11  15 1
            12   12  16 2
            13   13  17 1
            14   14  18 1
            15   15  19 1
            16   16  20 1
            17   16  21 1
            18   18  22 1
            19   19  23 2
            20   20  24 2
            21   20  25 1
            22   21  26 1
            23   22  27 1
            24   22  28 2
            25   23  29 1
            26   23  30 1
            27   24  31 1
            28   25  32 2
            29   26  33 2
            30   29  34 2
            31   29  35 1
            32   30  36 1
            33   34  37 1
            34   36  38 2
            35   37  39 2
            36    5   8 2
            37   13  15 2
            38   24  26 1
            39   34  36 1
            40    6  40 1
            41    1   2 2
            42   40  41 1
            43    1   3 1
            44   41  42 2
            45    1   4 1
            46   41  43 1

» Japanese version

KEGG   COMPOUND: C05503
Entry
C05503                      Compound                               

Name
Estradiol-17beta 3-glucuronide;
17beta-Estradiol 3-(beta-D-glucuronide)
Formula
C24H32O8
Exact mass
448.2097
Mol weight
448.5061
Structure
Reaction
Pathway
map00140  Steroid hormone biosynthesis
map04976  Bile secretion
Enzyme
Brite
Lipids [BR:br08002]
 ST  Sterol lipids
  ST02 Steroids
   ST0201 C18 steroids (estrogens) and derivatives
    C05503  17beta-Estradiol 3-(beta-D-glucuronide)
  ST05 Steroid conjugates
   ST0501 Glucuronides
    C05503  17beta-Estradiol 3-(beta-D-glucuronide)
Other DBs
PubChem: 7856
ChEBI: 36489
ChEMBL: CHEMBL2074591
LIPIDMAPS: LMST05010007
3DMET: B01867
NIKKAJI: J506.208J
LinkDB
KCF data

ATOM        32
            1   C1y C    32.9217  -16.0523
            2   C1y C    31.7129  -15.3339
            3   C1y C    34.1423  -15.3515
            4   C1x C    32.9217  -17.4539
            5   C8y C    30.4924  -16.0406
            6   C1x C    31.7246  -13.9383
            7   C1z C    34.1480  -13.9557
            8   C1x C    36.5540  -15.3166
            9   C1x C    31.7012  -18.1487
            10  C8y C    30.4866  -17.4422
            11  C8x C    29.2719  -15.3339
            12  C1x C    32.9509  -13.2434
            13  C1y C    35.3685  -13.2668
            14  C1a C    34.1423  -12.5543
            15  C1x C    36.5716  -13.9908
            16  C8x C    29.2719  -18.1430
            17  C8x C    28.0630  -16.0406
            18  O1a O    35.3628  -11.8593
            19  C8y C    28.0573  -17.4422
            20  O2a O    26.8310  -18.1430
            21  C1y C    25.7621  -18.8321
            22  O2x O    24.5359  -18.2012
            23  C1y C    25.7331  -20.1635
            24  C1y C    23.4846  -18.8962
            25  C1y C    24.6118  -20.8467
            26  O1a O    26.8718  -20.7883
            27  C1y C    23.4439  -20.2219
            28  C6a C    22.2642  -18.2713
            29  O1a O    24.6468  -22.1548
            30  O1a O    22.3284  -20.9051
            31  O6a O    22.2875  -16.9633
            32  O6a O    21.1429  -18.9604
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 1 #Up
            14    8  15 1
            15   10  16 1
            16   11  17 2
            17   13  18 1 #Up
            18   16  19 2
            19   19  20 1
            20   21  20 1 #Up
            21   21  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   23  26 1 #Down
            26   24  27 1
            27   24  28 1 #Up
            28   25  29 1 #Up
            29   27  30 1 #Down
            30   28  31 1
            31   28  32 2
            32    7  12 1
            33    9  10 1
            34   13  15 1
            35   17  19 1
            36   25  27 1

» Japanese version

KEGG   COMPOUND: C01576
Entry
C01576                      Compound                               

Name
Etoposide;
VP-16
Formula
C29H32O13
Exact mass
588.1843
Mol weight
588.5566
Structure
Remark
Same as: D00125
Pathway
map04976  Bile secretion
Brite
Carcinogens [BR:br08008]
 Group 1: Carcinogenic to humans
  Compounds
   C01576  Etoposide (in combination with cisplatin and bleomycin)
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01C PLANT ALKALOIDS AND OTHER NATURAL PRODUCTS
    L01CB Podophyllotoxin derivatives
     L01CB01 Etoposide
      D00125  Etoposide (JP17/USP/INN) <JP/US>
USP drug classification [BR:br08302]
 Antineoplastics
  Enzyme Inhibitors
   Etoposide
    D00125  Etoposide (JP17/USP/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   424  Plant extract preparations
    4240  Plant extract preparations
     D00125  Etoposide (JP17/USP/INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Isomerases (EC5)
   DNA topoisomerase
    TOP2
     D00125  Etoposide (JP17/USP/INN) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00125  Etoposide
Other DBs
CAS: 33419-42-0
PubChem: 4733
ChEBI: 4911
ChEMBL: CHEMBL268601 CHEMBL320876 CHEMBL44657
PDB-CCD: EVP[PDBj]
NIKKAJI: J3.178J
LinkDB
KCF data

ATOM        42
            1   C8y C    27.7308  -19.0593
            2   C8y C    27.7308  -20.4607
            3   C8x C    28.9444  -21.1614
            4   C8y C    30.1581  -20.4607
            5   C8y C    30.1581  -19.0593
            6   C8x C    28.9444  -18.3586
            7   C1y C    31.3717  -21.1614
            8   C1y C    32.5853  -20.4607
            9   C1y C    32.5853  -19.0593
            10  C1y C    31.3717  -18.3586
            11  O2x O    26.3979  -18.6263
            12  C1x C    25.5742  -19.7600
            13  O2x O    26.3979  -20.8938
            14  C7x C    33.9181  -20.8938
            15  O7x O    34.7419  -19.7600
            16  C1x C    33.9181  -18.6263
            17  O6a O    34.3453  -22.2089
            18  C8y C    31.3717  -22.5628
            19  C8x C    30.1601  -23.2623
            20  C8y C    30.1601  -24.6637
            21  C8y C    31.3737  -25.3644
            22  C8y C    32.5853  -24.6649
            23  C8x C    32.5853  -23.2635
            24  O2a O    28.9634  -25.3548
            25  O2a O    33.7841  -25.3571
            26  C1a C    34.9736  -24.6704
            27  C1a C    27.7759  -24.6693
            28  O1a O    31.3737  -26.7670
            29  O2a O    31.3717  -16.9572
            30  C1y C    30.1601  -16.2577
            31  C1y C    30.1601  -14.8553
            32  C1y C    28.9464  -14.1546
            33  C1y C    27.7328  -14.8553
            34  C1y C    27.7328  -16.2577
            35  O2x O    28.9465  -16.9584
            36  O2x O    26.5191  -14.1546
            37  C1y C    25.3054  -14.8553
            38  O2x O    25.3054  -16.2577
            39  C1x C    26.5191  -16.9584
            40  O1a O    28.9464  -12.7532
            41  C1a C    24.0715  -14.1427
            42  O1a O    31.3910  -14.1444
BOND        48
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    1  11 1
            13   11  12 1
            14   12  13 1
            15    2  13 1
            16    8  14 1
            17   14  15 1
            18   15  16 1
            19    9  16 1
            20   14  17 2
            21    7  18 1 #Down
            22   18  19 2
            23   19  20 1
            24   20  21 2
            25   21  22 1
            26   22  23 2
            27   18  23 1
            28   20  24 1
            29   22  25 1
            30   25  26 1
            31   24  27 1
            32   21  28 1
            33   10  29 1 #Up
            34   30  29 1 #Down
            35   30  31 1
            36   31  32 1
            37   32  33 1
            38   33  34 1
            39   34  35 1
            40   30  35 1
            41   33  36 1
            42   36  37 1
            43   37  38 1
            44   38  39 1
            45   34  39 1
            46   32  40 1 #Down
            47   37  41 1 #Up
            48   31  42 1 #Up

» Japanese version

KEGG   COMPOUND: C11245
Entry
C11245                      Compound                               

Name
Glucuronosyletoposide;
Etoposide glucuronide
Formula
C35H39O19
Exact mass
763.2086
Mol weight
763.6728
Structure
Pathway
map04976  Bile secretion
Other DBs
CAS: 100007-55-4
PubChem: 13423
ChEBI: 5427
ChEMBL: CHEMBL2074759
NIKKAJI: J2.773.498G
LinkDB
KCF data

ATOM        54
            1   C8y C    28.7700  -16.8700
            2   C8y C    28.7700  -18.2700
            3   C8x C    29.9600  -18.9700
            4   C8y C    31.2200  -18.2700
            5   C8y C    31.2200  -16.8700
            6   C8x C    29.9600  -16.1700
            7   C1y C    32.4100  -18.9700
            8   C1y C    33.6700  -18.2700
            9   C1y C    33.6700  -16.8700
            10  C1y C    32.4100  -16.1700
            11  O2x O    27.4400  -16.4500
            12  C1x C    26.6000  -17.5700
            13  O2x O    27.4400  -18.6900
            14  C7x C    35.0000  -18.6900
            15  O7x O    35.7700  -17.5700
            16  C1x C    35.0000  -16.4500
            17  O6a O    35.4200  -20.0200
            18  C8y C    32.4100  -20.3700
            19  C8x C    31.2200  -21.0700
            20  C8y C    31.2200  -22.4700
            21  C8y C    32.4100  -23.1700
            22  C8y C    33.6700  -22.4700
            23  C8x C    33.6700  -21.0700
            24  O2a O    30.0300  -23.1700
            25  O2a O    34.8600  -23.1700
            26  C1a C    36.0500  -22.4700
            27  C1a C    28.8400  -22.3300
            28  O2a O    32.4100  -24.5700
            29  O2a O    32.4100  -14.7700
            30  C1y C    31.2200  -14.0700
            31  C1y C    31.2200  -12.6700
            32  C1y C    30.0300  -11.9700
            33  C1y C    28.7700  -12.6700
            34  C1y C    28.7700  -14.0700
            35  O2x O    30.0300  -14.7700
            36  O2x O    27.5800  -11.9700
            37  C1y C    26.3900  -12.6700
            38  O2x O    26.3900  -14.0700
            39  C1x C    27.5800  -14.7700
            40  O1a O    30.0300  -10.5700
            41  C1a C    25.1300  -11.9700
            42  O1a O    32.4100  -11.9700
            43  C1y C    31.2200  -25.2700
            44  O2x O    30.0300  -24.5700
            45  C1y C    28.8400  -25.3400
            46  C1y C    28.8400  -26.7400
            47  C1y C    30.1000  -27.3700
            48  C1y C    31.2900  -26.6700
            49  O1a O    32.4800  -27.3000
            50  O1a O    27.6500  -27.4400
            51  C6a C    27.5800  -24.6400
            52  O1a O    30.1000  -28.7700
            53  O6a O    27.5800  -23.4500
            54  O6a O    26.3900  -25.4100 #-
BOND        61
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    1  11 1
            13   11  12 1
            14   12  13 1
            15    2  13 1
            16    8  14 1
            17   14  15 1
            18   15  16 1
            19    9  16 1
            20   14  17 2
            21    7  18 1 #Down
            22   18  19 2
            23   19  20 1
            24   20  21 2
            25   21  22 1
            26   22  23 2
            27   18  23 1
            28   20  24 1
            29   22  25 1
            30   25  26 1
            31   24  27 1
            32   21  28 1
            33   10  29 1 #Up
            34   30  29 1 #Down
            35   30  31 1
            36   31  32 1
            37   32  33 1
            38   33  34 1
            39   34  35 1
            40   30  35 1
            41   33  36 1
            42   36  37 1
            43   37  38 1
            44   38  39 1
            45   34  39 1
            46   32  40 1 #Down
            47   37  41 1 #Up
            48   31  42 1 #Up
            49   43  28 1 #Up
            50   43  44 1
            51   44  45 1
            52   45  46 1
            53   46  47 1
            54   47  48 1
            55   43  48 1
            56   48  49 1 #Down
            57   46  50 1 #Down
            58   45  51 1 #Up
            59   47  52 1 #Up
            60   51  53 2
            61   51  54 1

» Japanese version

KEGG   COMPOUND: C00504
Entry
C00504                      Compound                               

Name
Folate;
Pteroylglutamic acid;
Folic acid
Formula
C19H19N7O6
Exact mass
441.1397
Mol weight
441.3975
Structure
Remark
Same as: D00070
Reaction
Pathway
map00670  One carbon pool by folate
map00790  Folate biosynthesis
map01061  Biosynthesis of phenylpropanoids
map01100  Metabolic pathways
map01240  Biosynthesis of cofactors
map01523  Antifolate resistance
map04976  Bile secretion
map04977  Vitamin digestion and absorption
Enzyme
Brite
Compounds with biological roles [BR:br08001]
 Vitamins and cofactors
  Vitamins
   Water-soluble vitamins
    C00504  Folic acid (Vitamin B9)
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 B BLOOD AND BLOOD FORMING ORGANS
  B03 ANTIANEMIC PREPARATIONS
   B03B VITAMIN B12 AND FOLIC ACID
    B03BB Folic acid and derivatives
     B03BB01 Folic acid
      D00070  Folic acid (JP17/USP/INN) <JP/US>
 V VARIOUS
  V04 DIAGNOSTIC AGENTS
   V04C OTHER DIAGNOSTIC AGENTS
    V04CX Other diagnostic agents
     V04CX02  Folic acid
      D00070  Folic acid (JP17/USP/INN) <JP/US>
USP drug classification [BR:br08302]
 Electrolytes/Minerals/Metals/Vitamins
  Vitamins
   Folic Acid
    D00070  Folic acid (JP17/USP/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 3  Agents affecting metabolism
  31  Vitamins
   313  Vitamin B preparations
    3135  Folic acids
     D00070  Folic acid (JP17/USP/INN)
Classification of Japanese OTC drugs [BR:br08313]
 Agents for circulatory system and blood
  24 Anemia drugs
   D00070  Folic acid (JP17/USP/INN)
Risk category of Japanese OTC drugs [BR:br08312]
 Third-class OTC drugs
  Inorganic and organic chemicals
   Folic acid
    D00070  Folic acid (JP17/USP/INN)
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00070  Folic acid
  D00070  Folic acid tablets
  D00070  Folic acid injection
Other DBs
CAS: 59-30-3
PubChem: 3787
ChEBI: 27470
ChEMBL: CHEMBL1622
KNApSAcK: C00001539
PDB-CCD: FOL[PDBj]
3DMET: B01273
NIKKAJI: J1.392G
LinkDB
KCF data

ATOM        32
            1   C8y C    15.5904  -18.4449
            2   C8y C    15.5904  -17.0418
            3   N5x N    16.8180  -19.1464
            4   N5x N    14.3803  -19.1522
            5   N5x N    16.8123  -16.3228
            6   C8y C    14.3803  -16.3461
            7   C8x C    18.0458  -18.4507
            8   C8y C    13.1702  -18.4449
            9   C8y C    18.0341  -17.0301
            10  N4x N    13.1702  -17.0418
            11  O5x O    14.3745  -14.9549
            12  N1a N    11.9659  -19.1347
            13  C1b C    19.2325  -16.3286
            14  N1b N    20.4427  -17.0242
            15  C8y C    21.6528  -16.3228
            16  C8x C    22.8570  -17.0184
            17  C8x C    21.6411  -14.9198
            18  C8x C    24.0672  -16.3111
            19  C8x C    22.8453  -14.2182
            20  C8y C    24.0614  -14.9138
            21  C5a C    25.2715  -14.2123
            22  N1b N    26.4817  -14.9081
            23  O5a O    25.2656  -12.8152
            24  C1c C    27.6916  -14.2065
            25  C1b C    28.9077  -14.9021
            26  C6a C    27.6916  -12.8092
            27  C1b C    30.1179  -14.2006
            28  O6a O    28.8960  -12.1077
            29  O6a O    26.4757  -12.1136
            30  C6a C    31.3280  -14.8964
            31  O6a O    32.5381  -14.1948
            32  O6a O    31.3338  -16.2935
BOND        34
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23   22  24 1
            24   24  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   26  28 1
            28   26  29 2
            29   27  30 1
            30   30  31 1
            31   30  32 2
            32    7   9 1
            33    8  10 1
            34   19  20 1

» Japanese version

KEGG   DRUG: Folinic acid calcium salt pentahydrate
Entry
D07987                      Drug                                   

Name
Folinic acid calcium salt pentahydrate;
Leucovorin calcium pentahydrate;
Leucovorin (TN)
Formula
C20H21N7O7. Ca. 5H2O
Exact mass
601.1657
Mol weight
601.5778
Structure
Simcomp
Remark
Chemical structure group: DG02073
Product (DG02073): D01211<JP/US>
Efficacy
Antidote (antifolate)
Comment
Tetrahydrofolic acid [CPD:C00101] derivative
Other map
map04976  Bile secretion
Other DBs
CAS: 6035-45-6
PubChem: 96024681
LigandBox: D07987
LinkDB
KCF data

ATOM        40
            1   O0  O    19.5300  -19.1100
            2   O0  O    23.6600  -19.1100
            3   O0  O    27.8600  -18.9700
            4   O0  O    21.3500  -20.5800
            5   O0  O    26.1100  -20.5100
            6   C1c C    24.0800  -14.1400
            7   C1b C    25.2700  -14.8400
            8   C6a C    24.0800  -12.7400
            9   C8y C    11.9700  -17.0100
            10  N1y N    13.1600  -16.3100
            11  C8y C    11.9700  -18.4100
            12  C8y C    10.7100  -16.3100
            13  C1y C    14.4200  -17.0100
            14  N1x N    13.1600  -19.1100
            15  N4x N    10.7100  -19.1100
            16  N5x N     9.5200  -17.0100
            17  O5x O    10.7100  -14.9100
            18  C1x C    14.4200  -18.4100
            19  C1b C    15.6100  -16.3100
            20  C8y C     9.5200  -18.4100
            21  N1a N     8.3300  -19.1100
            22  N1b N    16.8000  -17.0100
            23  C8y C    17.9900  -16.3100
            24  C8x C    17.9900  -14.9100
            25  C8x C    19.1800  -14.2100
            26  C8y C    20.4400  -14.9100
            27  C8x C    20.4400  -16.3100
            28  C8x C    19.2500  -17.0100
            29  C5a C    21.6300  -14.2100
            30  N1b N    22.8900  -14.9100
            31  O5a O    21.6300  -12.8100
            32  O6a O    25.2700  -12.0400 #-
            33  C1b C    26.4600  -14.1400
            34  O6a O    22.8900  -12.0400
            35  C6a C    27.6500  -14.8400
            36  O6a O    28.9100  -14.0700 #-
            37  O6a O    27.6500  -16.2400
            38  C4a C    13.1600  -14.9100
            39  O4a O    14.3500  -14.2100
            40  Z   Ca   27.1600  -12.3900 #2+
BOND        36
            1     6   7 1
            2     6   8 1
            3     9  10 1
            4     9  11 2
            5     9  12 1
            6    10  13 1
            7    11  14 1
            8    11  15 1
            9    12  16 1
            10   12  17 2
            11   13  18 1
            12   13  19 1
            13   15  20 1
            14   20  21 1
            15   14  18 1
            16   16  20 2
            17   19  22 1
            18   22  23 1
            19   23  24 2
            20   24  25 1
            21   25  26 2
            22   26  27 1
            23   27  28 2
            24   23  28 1
            25   26  29 1
            26   29  30 1
            27   29  31 2
            28    6  30 1
            29    8  32 1
            30    7  33 1
            31    8  34 2
            32   33  35 1
            33   35  36 1
            34   35  37 2
            35   10  38 1
            36   38  39 2

» Japanese version   » Back

KEGG   COMPOUND: C01937
Entry
C01937                      Compound                               

Name
Methotrexate
Formula
C20H22N8O5
Exact mass
454.1713
Mol weight
454.4393
Structure
Remark
Same as: D00142
Pathway
map04976  Bile secretion
Brite
Carcinogens [BR:br08008]
 Group 3: Not classifiable as to its carcinogenicity to humans
  Compounds
   C01937  Methotrexate
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01B ANTIMETABOLITES
    L01BA Folic acid analogues
     L01BA01 Methotrexate
      D00142  Methotrexate (JP17/USP/INN) <JP/US>
  L04 IMMUNOSUPPRESSANTS
   L04A IMMUNOSUPPRESSANTS
    L04AX Other immunosuppressants
     L04AX03 Methotrexate
      D00142  Methotrexate (JP17/USP/INN) <JP/US>
USP drug classification [BR:br08302]
 Antineoplastics
  Antineoplastics, Other
   Methotrexate
    D00142  Methotrexate (JP17/USP/INN)
 Immunological Agents
  Immunosuppressants
   Antimetabolites, Antiproliferative
    Methotrexate
     D00142  Methotrexate (JP17/USP/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 3  Agents affecting metabolism
  39  Other agents affecting metabolism
   399  Miscellaneous
    3999  Others
     D00142  Methotrexate (JP17/USP/INN)
 4  Agents affecting cellular function
  42  Antineoplastics
   422  Antimetabolites
    4222  Methotrexates
     D00142  Methotrexate (JP17/USP/INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Dihydrofolate reductase
    DHFR
     D00142  Methotrexate (JP17/USP/INN) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00142  Methotrexate
  D00142  Methotrexate tablets
  D00142  Methotrexate capsules
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D00142
Other DBs
CAS: 59-05-2
PubChem: 5042
ChEBI: 44185
ChEMBL: CHEMBL34259
PDB-CCD: MT1[PDBj] MTX[PDBj]
NIKKAJI: J2.334E
LinkDB
KCF data

ATOM        33
            1   C8y C    23.0300  -14.3500
            2   N5x N    23.0300  -15.7500
            3   C8y C    24.2900  -16.4500
            4   C8y C    25.4800  -15.7500
            5   C8y C    25.4800  -14.3500
            6   N5x N    24.2900  -13.6500
            7   N5x N    26.7400  -16.4500
            8   C8y C    27.9300  -15.7500
            9   C8x C    27.9300  -14.3500
            10  N5x N    26.7400  -13.6500
            11  N1a N    21.8400  -13.6500
            12  N1a N    24.2900  -17.8500
            13  C1b C    29.1200  -16.4500
            14  N1c N    30.3100  -15.7500
            15  C8y C    31.5000  -16.4500
            16  C1a C    30.3100  -14.3500
            17  C8x C    31.5000  -17.8500
            18  C8x C    32.7600  -18.5500
            19  C8y C    33.9500  -17.8500
            20  C8x C    33.9500  -16.4500
            21  C8x C    32.7600  -15.7500
            22  C5a C    35.1400  -18.5500
            23  N1b N    36.4000  -17.8500
            24  O5a O    35.1400  -19.9500
            25  C1c C    37.5900  -18.5500
            26  C1b C    38.7800  -17.8500
            27  C1b C    39.9700  -18.5500
            28  C6a C    41.1600  -17.8500
            29  O6a O    42.3500  -18.5500
            30  C6a C    37.5900  -19.9500
            31  O6a O    38.7800  -20.6500
            32  O6a O    36.3300  -20.6500
            33  O6a O    41.1600  -16.4500
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13    3  12 1
            14    8  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 1
            18   15  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   15  21 1
            24   19  22 1
            25   22  23 1
            26   22  24 2
            27   23  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   25  30 1 #Up
            33   30  31 1
            34   30  32 2
            35   28  33 2

» Japanese version

KEGG   COMPOUND: C16643
Entry
C16643                      Compound                               

Name
Morphine-3-glucuronide
Formula
C23H27NO9
Exact mass
461.1686
Mol weight
461.4618
Structure
Reaction
Pathway
map00982  Drug metabolism - cytochrome P450
map04976  Bile secretion
Enzyme
Brite
Glycosides [BR:br08021]
 O-glycosides
  Glycoalkaloid
   C16643  Morphine-3-glucuronide
Other DBs
CAS: 20290-09-9
PubChem: 51090968
ChEBI: 80631
ChEMBL: CHEMBL1329
NIKKAJI: J125.691B
LinkDB
KCF data

ATOM        33
            1   C1y C    17.5129  -21.5219
            2   O2x O    18.7118  -20.8268
            3   C1y C    17.5129  -22.8992
            4   C6a C    16.4672  -20.6100
            5   C1y C    19.9233  -21.5154
            6   C1y C    18.7118  -23.6005
            7   O1a O    16.3205  -23.6005
            8   O6a O    16.7349  -19.2454
            9   O6a O    15.1537  -21.0627
            10  C1y C    19.9233  -22.8992
            11  O1a O    18.7118  -24.9844
            12  O1a O    21.1285  -23.6005
            13  C1z C    25.5248  -24.0073
            14  C8y C    25.5248  -22.6968
            15  C1y C    26.6973  -24.6969
            16  C1y C    24.4212  -24.6280
            17  C1x C    26.6973  -23.3865
            18  C8y C    24.4212  -22.0760
            19  C8y C    26.6973  -22.0760
            20  C1y C    27.8009  -24.0073
            21  C2x C    26.6973  -25.9384
            22  O2x O    23.1108  -23.3174
            23  C1y C    24.4212  -25.9384
            24  C1x C    28.9043  -23.3865
            25  C8y C    24.4212  -20.7655
            26  C1x C    27.8009  -22.7657
            27  C8x C    26.6973  -20.7655
            28  N1y N    28.9043  -24.6969
            29  C2x C    25.5248  -26.6282
            30  O1a O    23.3177  -26.6282
            31  C8x C    25.5938  -20.1449
            32  O2a O    23.3177  -20.1449
            33  C1a C    30.2890  -24.6969
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1 #Up
            11   10  12 1 #Down
            12    6  10 1
            13   13  14 1
            14   13  15 1
            15   13  16 1
            16   13  17 1 #Up
            17   14  18 2
            18   14  19 1
            19   15  20 1
            20   15  21 1
            21   16  22 1 #Down
            22   16  23 1
            23   17  24 1
            24   18  25 1
            25   19  26 1
            26   19  27 2
            27   20  28 1 #Up
            28   21  29 2
            29   23  30 1 #Down
            30   25  31 2
            31   25  32 1
            32   18  22 1
            33   20  26 1
            34   23  29 1
            35   24  28 1
            36   27  31 1
            37   28  33 1
            38    5  32 1 #Up

» Japanese version

KEGG   COMPOUND: C16578
Entry
C16578                      Compound                               

Name
Morphine-6-glucuronide
Formula
C23H27NO9
Exact mass
461.1686
Mol weight
461.4618
Structure
Reaction
Pathway
map00982  Drug metabolism - cytochrome P450
map04976  Bile secretion
Enzyme
Brite
Glycosides [BR:br08021]
 O-glycosides
  Glycoalkaloid
   C16578  Morphine-6-glucuronide
Other DBs
CAS: 20290-10-2
PubChem: 51090907
ChEBI: 80581
ChEMBL: CHEMBL1330
NIKKAJI: J277.761D
LinkDB
KCF data

ATOM        33
            1   C1y C    18.4229  -24.8819
            2   O2x O    19.6218  -24.1868
            3   C1y C    18.4229  -26.2592
            4   C6a C    17.3772  -23.9700
            5   C1y C    20.8333  -24.8754
            6   C1y C    19.6218  -26.9605
            7   O1a O    17.2305  -26.9605
            8   O6a O    17.6449  -22.6054
            9   O6a O    16.0637  -24.4227
            10  C1y C    20.8333  -26.2592
            11  O1a O    19.6218  -28.3444
            12  O1a O    22.0385  -26.9605
            13  C1z C    24.6148  -21.2773
            14  C8y C    24.6148  -19.9668
            15  C1y C    25.7873  -21.9669
            16  C1y C    23.5112  -21.8980
            17  C1x C    25.7873  -20.6565
            18  C8y C    23.5112  -19.3460
            19  C8y C    25.7873  -19.3460
            20  C1y C    26.8909  -21.2773
            21  C2x C    25.7873  -23.2084
            22  O2x O    22.2008  -20.5874
            23  C1y C    23.5112  -23.2084
            24  C1x C    27.9943  -20.6565
            25  C8y C    23.5112  -18.0355
            26  C1x C    26.8909  -20.0357
            27  C8x C    25.7873  -18.0355
            28  N1y N    27.9943  -21.9669
            29  C2x C    24.6148  -23.8982
            30  O2a O    22.4077  -23.8982
            31  C8x C    24.6838  -17.4149
            32  O1a O    22.4077  -17.4149
            33  C1a C    29.3790  -21.9669
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1 #Up
            11   10  12 1 #Down
            12    6  10 1
            13   13  14 1
            14   13  15 1
            15   13  16 1
            16   13  17 1 #Up
            17   14  18 2
            18   14  19 1
            19   15  20 1
            20   15  21 1
            21   16  22 1 #Down
            22   16  23 1
            23   17  24 1
            24   18  25 1
            25   19  26 1
            26   19  27 2
            27   20  28 1 #Up
            28   21  29 2
            29   23  30 1 #Down
            30   25  31 2
            31   25  32 1
            32   18  22 1
            33   20  26 1
            34   23  29 1
            35   24  28 1
            36   27  31 1
            37   28  33 1
            38    5  30 1 #Up

» Japanese version

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