KEGG   COMPOUND: C05279
Entry
C05279                      Compound                               
Name
trans,cis-Lauro-2,6-dienoyl-CoA;
(2E,6Z)-Dodecadienoyl-CoA
Formula
C33H54N7O17P3S
Exact mass
945.2510
Mol weight
945.81
Structure
Reaction
R04756
Pathway
map00071  Fatty acid degradation
Enzyme
5.3.3.8
Brite
Lipids [BR:br08002]
 FA  Fatty acyls
  FA07 Fatty esters
   FA0705 Fatty acyl CoAs
    C05279  (2E,6Z)-Dodecadienoyl-CoA
Other DBs
PubChem: 7666
ChEBI: 28387
LIPIDMAPS: LMFA07050111
NIKKAJI: J2.755.267F
LinkDB
KCF data

ATOM        61
            1   S2a S    17.5000  -20.5800
            2   C1b C    18.6900  -19.8800
            3   C1b C    19.9500  -20.5800
            4   N1b N    21.1400  -19.8800
            5   C5a C    22.3300  -20.5800
            6   C1b C    23.5900  -19.8800
            7   C1b C    24.7800  -20.5800
            8   N1b N    25.9700  -19.8800
            9   C5a C    27.2300  -20.5800
            10  C1c C    28.4200  -19.8800
            11  C1d C    29.6100  -20.5800
            12  C1b C    30.8000  -19.8800
            13  O2b O    32.0600  -20.5800
            14  O5a O    22.3300  -21.9800
            15  O5a O    27.2300  -21.9800
            16  O1a O    28.4200  -18.4800
            17  C1a C    29.6100  -19.1800
            18  C1a C    29.6100  -21.9800
            19  P1b P    33.4600  -20.5800
            20  O1c O    34.8600  -20.5800
            21  O1c O    33.4600  -21.9800
            22  C1y C    26.9500  -15.6100
            23  C1y C    28.3500  -15.6100
            24  C1y C    28.7700  -14.2800
            25  O2x O    27.6500  -13.4400
            26  C1y C    26.5300  -14.2800
            27  C1b C    30.1000  -13.8600
            28  O1a O    26.1100  -16.7300
            29  O2b O    29.1900  -16.7300
            30  P1b P    30.5900  -16.7300
            31  O1c O    30.5900  -15.3300
            32  O1c O    31.9900  -16.7300
            33  O1c O    30.5900  -18.1300
            34  C8y C    22.4000  -12.4600
            35  C8y C    22.4000  -13.8600
            36  N4y N    24.8500  -13.8600
            37  C8x C    24.8500  -12.4600
            38  N5x N    23.5900  -11.7600
            39  C8y C    21.2100  -11.7600
            40  N5x N    19.9500  -12.4600
            41  C8x C    19.9500  -13.8600
            42  N5x N    21.2100  -14.5600
            43  N1a N    21.2100  -10.3600
            44  O2b O    32.0600  -14.2800
            45  P1b P    33.4600  -14.2800
            46  O1c O    33.4600  -12.8800
            47  O1c O    34.8600  -14.2800
            48  O2c O    33.4600  -17.5000
            49  C5a C    16.3100  -19.8800
            50  C2b C    15.0500  -20.5800
            51  C2b C    13.8600  -19.8800
            52  C1b C    12.6700  -20.5800
            53  O5a O    16.3100  -18.4800
            54  C1b C    11.4800  -19.8800
            55  C2b C    10.2200  -20.5800
            56  C2b C     8.8200  -20.5800
            57  C1b C     7.5600  -19.8800
            58  C1b C     6.3700  -20.5800
            59  C1b C     5.1800  -19.8800
            60  C1b C     3.9200  -20.5800
            61  C1a C     2.7300  -19.8800
BOND        63
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13    5  14 2
            14    9  15 2
            15   10  16 1 #Down
            16   11  17 1
            17   11  18 1
            18   13  19 1
            19   19  20 2
            20   19  21 1
            21   22  23 1
            22   23  24 1
            23   24  25 1
            24   25  26 1
            25   22  26 1
            26   24  27 1 #Down
            27   22  28 1 #Up
            28   23  29 1 #Up
            29   29  30 1
            30   30  31 1
            31   30  32 1
            32   30  33 2
            33   34  35 2
            34   35  36 1
            35   36  37 1
            36   37  38 2
            37   34  38 1
            38   34  39 1
            39   39  40 2
            40   40  41 1
            41   41  42 2
            42   35  42 1
            43   39  43 1
            44   26  36 1 #Down
            45   27  44 1
            46   44  45 1
            47   45  46 1
            48   45  47 2
            49   45  48 1
            50   19  48 1
            51    1  49 1
            52   49  50 1
            53   50  51 2
            54   51  52 1
            55   49  53 2
            56   52  54 1
            57   54  55 1
            58   55  56 2
            59   56  57 1
            60   57  58 1
            61   58  59 1
            62   59  60 1
            63   60  61 1

» Japanese version

KEGG   COMPOUND: C05445
Entry
C05445                      Compound                               
Name
3alpha,7alpha-Dihydroxy-5beta-cholestan-26-al
Formula
C27H46O3
Exact mass
418.3447
Mol weight
418.65
Structure
Reaction
R04506 R04805 R08758 R08760
Pathway
map00120  Primary bile acid biosynthesis
map01100  Metabolic pathways
Module
M00104  Bile acid biosynthesis, cholesterol => cholate/chenodeoxycholate
Enzyme
1.1.1.1         1.2.1.3         1.14.15.15
Brite
Lipids [BR:br08002]
 ST  Sterol lipids
  ST04 Bile acids and derivatives
   ST0403 C27 bile acids, alcohols, and derivatives
    C05445  3alpha,7alpha-Dihydroxy-5beta-cholestan-26-al
Other DBs
PubChem: 7807
ChEBI: 27428
LIPIDMAPS: LMST04030162
NIKKAJI: J2.755.883F
LinkDB
KCF data

ATOM        30
            1   C1x C    21.4677  -21.2964
            2   C1y C    21.4677  -22.6705
            3   C1x C    22.6577  -23.3575
            4   C1y C    23.8477  -22.6705
            5   C1z C    23.8477  -21.2964
            6   C1x C    22.6577  -20.6094
            7   C1x C    25.0376  -23.3575
            8   C1y C    26.2275  -22.6705
            9   C1y C    26.2275  -21.2964
            10  C1y C    25.0376  -20.6094
            11  C1y C    27.4176  -20.6094
            12  C1z C    27.4176  -19.2353
            13  C1x C    26.2275  -18.5483
            14  C1x C    25.0376  -19.2353
            15  C1x C    29.7974  -20.6094
            16  C1x C    29.7974  -19.2353
            17  C1y C    28.6075  -18.5483
            18  C1c C    28.6075  -17.1743
            19  C1b C    29.8027  -16.4872
            20  C1b C    30.9928  -17.1743
            21  C1b C    32.1827  -16.4872
            22  C1c C    33.3726  -17.1743
            23  C4a C    34.5626  -16.4872
            24  C1a C    33.3726  -18.5482
            25  C1a C    27.4222  -16.4884
            26  C1a C    27.4176  -17.8613
            27  C1a C    23.8477  -19.9224
            28  O1a O    20.2778  -23.3575
            29  O1a O    27.4030  -23.3491
            30  O4a O    35.8024  -17.2025
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            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    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1
            22   18  19 1
            23   19  20 1
            24   20  21 1
            25   21  22 1
            26   22  23 1
            27   22  24 1
            28   18  25 1 #Down
            29   12  26 1 #Up
            30    5  27 1 #Up
            31    2  28 1 #Down
            32    8  29 1 #Down
            33   23  30 2

» Japanese version

KEGG   COMPOUND: C05446
Entry
C05446                      Compound                               
Name
3alpha,7alpha,12alpha,26-Tetrahydroxy-5beta-cholestane;
5beta-Cholestane-3alpha,7alpha,12alpha,26-tetraol;
5beta-Cholestane-3alpha,7alpha,12alpha,26-tetrol
Formula
C27H48O4
Exact mass
436.3553
Mol weight
436.67
Structure
Reaction
R03507 R04807 R04808 R08759
Pathway
map00120  Primary bile acid biosynthesis
map01100  Metabolic pathways
Module
M00104  Bile acid biosynthesis, cholesterol => cholate/chenodeoxycholate
Enzyme
1.14.15.15
Brite
Lipids [BR:br08002]
 ST  Sterol lipids
  ST04 Bile acids and derivatives
   ST0403 C27 bile acids, alcohols, and derivatives
    C05446  3alpha,7alpha,12alpha,26-Tetrahydroxy-5beta-cholestane
Other DBs
CAS: 862-53-3
PubChem: 7808
ChEBI: 17278
LIPIDMAPS: LMST04030014
NIKKAJI: J1.513.287F
LinkDB
KCF data

ATOM        31
            1   C1y C    25.8498  -21.1759
            2   C1y C    24.6836  -21.8489
            3   C1z C    25.8498  -19.8300
            4   C1x C    28.1819  -21.1759
            5   C1y C    23.5233  -21.1759
            6   C1y C    24.6778  -23.1948
            7   C1y C    27.0273  -19.1570
            8   C1y C    24.6836  -19.1570
            9   C1a C    25.8472  -18.4146
            10  C1x C    28.1819  -19.8300
            11  C1z C    22.3456  -21.8489
            12  C1x C    23.5233  -19.8300
            13  C1x C    23.5233  -23.8678
            14  C1c C    27.0273  -17.2512
            15  C1y C    22.3456  -23.1948
            16  C1x C    21.1855  -21.1759
            17  C1a C    22.3340  -20.5031
            18  C1b C    28.2166  -16.5666
            19  C1x C    21.1855  -23.8678
            20  C1x C    20.0194  -21.8489
            21  C1b C    29.4060  -17.2569
            22  C1y C    20.0194  -23.1948
            23  C1b C    30.5952  -16.5666
            24  O1a O    18.8417  -23.8678
            25  C1c C    31.7902  -17.2569
            26  C1b C    32.9795  -16.5723
            27  C1a C    31.7842  -18.6319
            28  O1a O    25.8796  -23.8889
            29  O1a O    24.7442  -17.7692
            30  O1a O    34.1805  -17.2678
            31  C1a C    25.7963  -16.5398
BOND        34
            1     2   5 1
            2     2   6 1
            3     3   7 1
            4     3   8 1
            5     3   9 1 #Up
            6     4  10 1
            7     5  11 1
            8     5  12 1
            9     6  13 1
            10    7  14 1
            11   11  15 1
            12   11  16 1
            13   11  17 1 #Up
            14   14  18 1
            15   15  19 1
            16   16  20 1
            17   18  21 1
            18   19  22 1
            19   21  23 1
            20   22  24 1 #Down
            21   23  25 1
            22   25  26 1
            23   25  27 1
            24    7  10 1
            25    8  12 1
            26   13  15 1
            27   20  22 1
            28    1   2 1
            29    6  28 1 #Down
            30    1   3 1
            31    8  29 1 #Down
            32    1   4 1
            33   26  30 1
            34   14  31 1 #Down

» Japanese version

KEGG   COMPOUND: C05472
Entry
C05472                      Compound                               
Name
Urocortisol;
Tetrahydrocortisol;
5beta-Pregnane-3alpha,11beta,17alpha,21-tetrol-20-one
Formula
C21H34O5
Exact mass
366.2406
Mol weight
366.49
Structure
Reaction
R04832 R04833 R04834
Pathway
map00140  Steroid hormone biosynthesis
map01100  Metabolic pathways
Enzyme
1.1.1.50        1.1.1.53
Brite
Lipids [BR:br08002]
 ST  Sterol lipids
  ST02 Steroids
   ST0203 C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives
    C05472  Urocortisol
Other DBs
CAS: 53-02-1
PubChem: 7832
ChEBI: 28320
LIPIDMAPS: LMST02030143
NIKKAJI: J39.547A
LinkDB
KCF data

ATOM        26
            1   C1x C    15.2600  -16.5200
            2   C1y C    15.2600  -17.9200
            3   C1x C    16.4724  -18.6200
            4   C1y C    17.6849  -17.9200
            5   C1z C    17.6849  -16.5200
            6   C1x C    16.4724  -15.8200
            7   C1x C    18.8973  -18.6200
            8   C1x C    20.1097  -17.9200
            9   C1y C    20.1097  -16.5200
            10  C1y C    18.8973  -15.8200
            11  C1y C    21.3222  -15.8200
            12  C1z C    21.3222  -14.4200
            13  C1x C    20.1097  -13.7200
            14  C1y C    18.8973  -14.4200
            15  C1x C    23.7470  -15.8200
            16  C1x C    23.7470  -14.4200
            17  C1z C    22.5346  -13.7200
            18  C1a C    17.6849  -15.1202
            19  O1a O    17.6869  -13.7212
            20  C1a C    21.3222  -13.0200
            21  O1a O    14.0476  -18.6200
            22  C5a C    22.5346  -12.3200
            23  C1b C    23.7511  -11.6177
            24  O5a O    21.3262  -11.6223
            25  O1a O    24.9486  -12.3093
            26  O1a O    23.7470  -13.0200
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            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    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    5  18 1 #Up
            22   14  19 1 #Up
            23   12  20 1 #Up
            24    2  21 1 #Down
            25   17  22 1
            26   22  23 1
            27   22  24 2
            28   23  25 1
            29   17  26 1 #Down

» Japanese version

KEGG   COMPOUND: C05476
Entry
C05476                      Compound                               
Name
Tetrahydrocorticosterone
Formula
C21H34O4
Exact mass
350.2457
Mol weight
350.49
Structure
Reaction
R04837 R04838 R04840
Pathway
map00140  Steroid hormone biosynthesis
Enzyme
1.1.1.50        1.1.1.146
Brite
Lipids [BR:br08002]
 ST  Sterol lipids
  ST02 Steroids
   ST0203 C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives
    C05476  Tetrahydrocorticosterone
Other DBs
CAS: 68-42-8
PubChem: 7836
ChEBI: 9481
LIPIDMAPS: LMST02030100
NIKKAJI: J4.858E
LinkDB
KCF data

ATOM        25
            1   C1x C    12.9500  -14.4200
            2   C1y C    12.9500  -15.8200
            3   C1x C    14.1624  -16.5200
            4   C1y C    15.3749  -15.8200
            5   C1z C    15.3749  -14.4200
            6   C1x C    14.1624  -13.7200
            7   C1x C    16.5873  -16.5200
            8   C1x C    17.7997  -15.8200
            9   C1y C    17.7997  -14.4200
            10  C1y C    16.5873  -13.7200
            11  C1y C    19.0122  -13.7200
            12  C1z C    19.0122  -12.3200
            13  C1x C    17.7997  -11.6200
            14  C1y C    16.5873  -12.3200
            15  C1x C    21.4370  -13.7200
            16  C1x C    21.4370  -12.3200
            17  C1y C    20.2246  -11.6200
            18  C5a C    20.2246  -10.2200
            19  C1b C    21.4411   -9.5177
            20  O5a O    19.0162   -9.5223
            21  O1a O    22.6386  -10.2092
            22  C1a C    15.3749  -13.0200
            23  O1a O    11.7376  -16.5200
            24  O1a O    15.3769  -11.6212
            25  C1a C    19.0122  -10.9200
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            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    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1 #Up
            22   18  19 1
            23   18  20 2
            24   19  21 1
            25    5  22 1 #Up
            26    2  23 1 #Down
            27   14  24 1 #Up
            28   12  25 1 #Up

» Japanese version

KEGG   COMPOUND: C05480
Entry
C05480                      Compound                               
Name
Pregnanolone;
3alpha-Hydroxy-5beta-pregnan-20-one
Formula
C21H34O2
Exact mass
318.2559
Mol weight
318.49
Structure
Reaction
R04845 R04846 R04847
Pathway
map00140  Steroid hormone biosynthesis
map01100  Metabolic pathways
Enzyme
1.1.1.50        1.1.1.53
Brite
Lipids [BR:br08002]
 ST  Sterol lipids
  ST02 Steroids
   ST0203 C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives
    C05480  Pregnanolone
Other DBs
CAS: 128-20-1
PubChem: 7840
ChEBI: 1712
LIPIDMAPS: LMST02030175
PDB-CCD: P9N[PDBj]
NIKKAJI: J6.567F
LinkDB
KCF data

ATOM        23
            1   C1x C    15.0931  -17.1947
            2   C1y C    15.0931  -18.5613
            3   C1x C    16.2767  -19.2447
            4   C1y C    17.4603  -18.5613
            5   C1z C    17.4603  -17.1947
            6   C1x C    16.2767  -16.5114
            7   C1x C    18.6438  -19.2447
            8   C1x C    19.8273  -18.5613
            9   C1y C    19.8273  -17.1947
            10  C1y C    18.6438  -16.5114
            11  C1y C    21.0109  -16.5114
            12  C1z C    21.0109  -15.1447
            13  C1x C    19.8273  -14.4614
            14  C1x C    18.6438  -15.1447
            15  C1x C    23.3780  -16.5114
            16  C1x C    23.3780  -15.1447
            17  C1y C    22.1945  -14.4614
            18  C5a C    22.1945  -13.0947
            19  C1a C    21.0109  -13.7780
            20  C1a C    17.4603  -15.8280
            21  O1a O    13.9096  -19.2447
            22  C1a C    23.3820  -12.4091
            23  O5a O    21.0148  -12.4136
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            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    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1 #Up
            22   12  19 1 #Up
            23    5  20 1 #Up
            24    2  21 1 #Down
            25   18  22 1
            26   18  23 2

» Japanese version

KEGG   COMPOUND: C05642
Entry
C05642                      Compound                               
Name
Formyl-N-acetyl-5-methoxykynurenamine
Formula
C13H16N2O4
Exact mass
264.1110
Mol weight
264.28
Structure
Reaction
R03628
Pathway
map00380  Tryptophan metabolism
Enzyme
1.13.11.52
Other DBs
PubChem: 7953
ChEBI: 194285
NIKKAJI: J1.007.065A
LinkDB
KCF data

ATOM        19
            1   C8y C    25.9628  -21.3440
            2   C8y C    25.9628  -22.7513
            3   C8x C    24.7423  -20.6490
            4   C5a C    27.1658  -20.6433
            5   C8x C    24.7423  -23.4463
            6   N1b N    27.1716  -23.4521
            7   C8y C    23.5335  -21.3440
            8   C1b C    28.3687  -21.3498
            9   O5a O    27.1658  -19.2477
            10  C8x C    23.5335  -22.7513
            11  C4a C    28.3746  -22.7455
            12  O2a O    22.3189  -20.6490
            13  C1b C    29.5834  -20.6375
            14  O4a O    29.5834  -23.4463
            15  C1a C    21.1043  -21.3381
            16  N1b N    30.8038  -21.3381
            17  C5a C    32.0185  -20.6316
            18  C1a C    33.2273  -21.3323
            19  O5a O    32.0126  -19.2300
BOND        19
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 2
            19    7  10 2

» Japanese version

KEGG   COMPOUND: C05791
Entry
C05791                      Compound                               
Name
D-Urobilinogen
Formula
C33H42N4O6
Exact mass
590.3104
Mol weight
590.71
Structure
Reaction
R00070 R04979 R06256
Pathway
map00860  Porphyrin metabolism
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
Enzyme
1.-.-.-         3.2.1.31
Other DBs
PubChem: 8086
ChEBI: 4260
NIKKAJI: J2.759.294E
LinkDB
KCF data

ATOM        43
            1   C8y C    23.8751  -21.1643
            2   C8y C    23.4491  -19.8393
            3   C1b C    25.0833  -21.8647
            4   N4x N    22.7546  -21.9872
            5   C8y C    22.0542  -19.8393
            6   C1b C    24.1261  -18.6311
            7   C8y C    26.2915  -21.1643
            8   C8y C    21.6106  -21.1643
            9   C1a C    21.3421  -18.6137
            10  C1b C    23.4374  -17.4405
            11  C8y C    26.7234  -19.8276
            12  N4x N    27.4296  -21.9815
            13  C1b C    20.4081  -21.8704
            14  C6a C    23.4200  -16.0457
            15  C8y C    28.1242  -19.8276
            16  C1b C    26.0288  -18.6254
            17  C8y C    28.5619  -21.1643
            18  C1y C    19.2001  -21.1817
            19  O6a O    22.2118  -15.3569
            20  O6a O    24.6222  -15.3453
            21  C1a C    28.8246  -18.6020
            22  C1b C    26.7175  -17.4055
            23  C1b C    29.7584  -21.8530
            24  C2y C    18.7739  -19.8452
            25  N1x N    18.0735  -22.0048
            26  C6a C    26.7117  -16.0106
            27  C1y C    30.9724  -21.1526
            28  C2y C    17.3614  -19.8452
            29  C1b C    19.4743  -18.6254
            30  C5x C    16.9354  -21.1817
            31  O6a O    27.9199  -15.3043
            32  O6a O    25.4919  -15.3160
            33  C2y C    31.3984  -19.8102
            34  N1x N    32.1105  -21.9756
            35  C1a C    16.9995  -18.4735
            36  C1a C    19.1067  -17.2537
            37  O5x O    15.7155  -21.8647
            38  C2y C    32.8109  -19.8102
            39  C1a C    30.6982  -18.5963
            40  C5x C    33.2371  -21.1526
            41  C2b C    33.5055  -18.5963
            42  O5x O    34.4453  -21.8413
            43  C2a C    32.8051  -17.3705
BOND        46
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   16  22 1
            22   17  23 1
            23   18  24 1
            24   18  25 1
            25   22  26 1
            26   23  27 1
            27   24  28 2
            28   24  29 1
            29   25  30 1
            30   26  31 1
            31   26  32 2
            32   27  33 1
            33   27  34 1
            34   28  35 1
            35   29  36 1
            36   30  37 2
            37   33  38 2
            38   33  39 1
            39   34  40 1
            40   38  41 1
            41   40  42 2
            42   41  43 2
            43    5   8 2
            44   15  17 2
            45   28  30 1
            46   38  40 1

» Japanese version

KEGG   COMPOUND: C05956
Entry
C05956                      Compound                               
Name
Prostaglandin G2;
PGG2
Formula
C20H32O6
Exact mass
368.2199
Mol weight
368.46
Structure
Reaction
R00073 R01590
Pathway
map00590  Arachidonic acid metabolism
map01100  Metabolic pathways
map04611  Platelet activation
map04726  Serotonergic synapse
map07034  Eicosanoids
Enzyme
1.14.99.1
Brite
Compounds with biological roles [BR:br08001]
 Lipids
  Eicosanoids
   Prostaglandins
    C05956  Prostaglandin G2
Lipids [BR:br08002]
 FA  Fatty acyls
  FA03 Eicosanoids
   FA0301 Prostaglandins
    C05956  Prostaglandin G2
Other DBs
CAS: 51982-36-6
PubChem: 8240
ChEBI: 27647
LIPIDMAPS: LMFA03010009
PDB-CCD: PGX[PDBj]
NIKKAJI: J10.404C
LinkDB
KCF data

ATOM        26
            1   C1y C    22.0797  -15.8003
            2   C1y C    22.0156  -14.4473
            3   C1y C    20.8130  -16.2206
            4   C2b C    23.2544  -16.4741
            5   C1y C    20.7958  -14.0327
            6   C1b C    23.4732  -13.2208
            7   C1x C    20.0070  -15.1324
            8   O2x O    19.4656  -16.2149
            9   C2b C    24.4233  -15.8003
            10  O2x O    19.4484  -14.0327
            11  C2b C    24.6420  -13.9002
            12  C1c C    25.5921  -16.4741
            13  C2b C    25.9779  -13.9002
            14  C1b C    26.7610  -15.8003
            15  O2a O    25.5921  -17.8271
            16  C1b C    27.1411  -13.2208
            17  C1b C    27.9356  -16.4741
            18  O1a O    26.7610  -18.4950
            19  C1b C    28.3041  -13.8887
            20  C1b C    29.1103  -15.8003
            21  C1b C    29.4614  -13.2150
            22  C1b C    30.2733  -16.4741
            23  C6a C    30.6303  -13.8714
            24  C1a C    31.4480  -15.8003
            25  O6a O    31.8165  -13.1747
            26  O6a O    30.6418  -15.2533
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 2
            9     5  10 1 #Down
            10    6  11 1
            11    9  12 1
            12   11  13 2
            13   12  14 1
            14   12  15 1 #Down
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   23  26 2
            26    5   7 1
            27    8  10 1

» Japanese version

KEGG   COMPOUND: C05993
Entry
C05993                      Compound                               
Name
Acetyl adenylate;
5'-Acetylphosphoadenosine
Formula
C12H16N5O8P
Exact mass
389.0736
Mol weight
389.26
Structure
Reaction
R00236 R00316 R00322
Pathway
map00230  Purine metabolism
map00620  Pyruvate metabolism
map01100  Metabolic pathways
Enzyme
3.6.1.20        6.2.1.1
Other DBs
CAS: 13015-87-7
PubChem: 8267
ChEBI: 37666
PDB-CCD: 6R9[PDBj]
NIKKAJI: J227.896K
LinkDB
KCF data

ATOM        26
            1   N4y N    29.5402  -19.9266
            2   C8y C    30.6113  -20.6660
            3   C1y C    28.2596  -20.3458
            4   C8x C    30.0233  -18.5296
            5   C8y C    31.8452  -19.7578
            6   N5x N    30.7451  -22.0861
            7   O2x O    27.1187  -19.4900
            8   C1y C    27.8288  -21.5972
            9   N5x N    31.4727  -18.5354
            10  C8y C    33.1027  -20.3108
            11  C8x C    32.0724  -22.6741
            12  C1y C    26.0128  -20.2875
            13  C1y C    26.4434  -21.5972
            14  O1a O    28.4866  -22.8721
            15  N5x N    33.2656  -21.8010
            16  N1a N    34.2086  -19.4844
            17  C1b C    24.6914  -19.8569
            18  O1a O    25.9254  -22.8487
            19  O2b O    23.6552  -20.7822
            20  P1b P    22.2581  -20.7822
            21  O7a O    20.8671  -20.7822
            22  O1c O    22.2525  -22.1793
            23  O1c O    22.2525  -19.3912
            24  C7a C    19.6476  -20.0900
            25  C1a C    18.4351  -20.7900
            26  O6a O    19.6425  -18.6903
BOND        28
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23    5   9 1
            24   11  15 1
            25   12  13 1
            26   21  24 1
            27   24  25 1
            28   24  26 2

» Japanese version

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