KEGG   COMPOUND: C02075
Entry
C02075                      Compound                               
Name
Retinyl ester;
all-trans-Retinyl ester
Formula
C21H29O2R
Structure
Comment
Generic compound in reaction hierarchy
Reaction
R02366 R08387 R08388 R09826
Pathway
map00830  Retinol metabolism
map01100  Metabolic pathways
map04977  Vitamin digestion and absorption
Enzyme
2.3.1.76        2.3.1.135       3.1.1.64        3.1.1.90
Brite
Lipids [BR:br08002]
 PR  Prenol lipids
  PR01 Isoprenoids
   PR0109 Retinoids
    C02075  Retinyl ester
Other DBs
PubChem: 5161
ChEBI: 63410
LinkDB
KCF data

ATOM        24
            1   C2y C    12.3694  -14.8286
            2   C1z C    11.1494  -14.1281
            3   C2y C    12.3694  -16.2529
            4   C2b C    13.5836  -14.1223
            5   C1x C     9.9353  -14.8286
            6   C1a C    12.0018  -12.9432
            7   C1a C    10.4431  -12.9257
            8   C1x C    11.1494  -16.9591
            9   C1a C    13.5836  -16.9417
            10  C2b C    14.7860  -14.8228
            11  C1x C     9.9353  -16.2529
            12  C2c C    16.0060  -14.1164
            13  C2b C    17.2143  -14.8111
            14  C1a C    16.0643  -12.9371
            15  C2b C    18.4167  -14.1106
            16  C2b C    19.6310  -14.8052
            17  C2c C    20.8334  -14.1164
            18  C2b C    22.0476  -14.7994
            19  C1a C    20.8334  -12.9254
            20  C1b C    23.2559  -14.1106
            21  O7a O    24.4583  -14.7878
            22  C7a C    25.6607  -14.0873
            23  O6a O    25.7133  -12.9138
            24  R   R    26.8633  -14.7761
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 2
            23   22  24 1
            24    8  11 1

» Japanese version

KEGG   COMPOUND: C05443
Entry
C05443                      Compound                               
Name
Vitamin D3;
Cholecalciferol;
Calciol
Formula
C27H44O
Exact mass
384.3392
Mol weight
384.64
Structure
Remark
Same as: D00188
Reaction
R03311 R03611 R11458
Pathway
map00100  Steroid biosynthesis
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
map04977  Vitamin digestion and absorption
map05323  Rheumatoid arthritis
Module
M00103  Cholecalciferol biosynthesis
Enzyme
1.14.14.24      1.14.15.22
Brite
Compounds with biological roles [BR:br08001]
 Vitamins and cofactors
  Vitamins
   Fat-soluble vitamins
    C05443  Cholecalciferol (Vitamin D3)
Lipids [BR:br08002]
 ST  Sterol lipids
  ST03 Secosteroids
   ST0302 Vitamin D3 and derivatives
    C05443  Vitamin D3
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A11 VITAMINS
   A11C VITAMIN A AND D, INCL. COMBINATIONS OF THE TWO
    A11CC Vitamin D and analogues
     A11CC05 Colecalciferol
      D00188  Cholecalciferol (JP18/USP)
Classification of Japanese OTC drugs [BR:br08313]
 Nourishing tonics and health supplements
  33 Vitamin D based drugs
   D00188  Cholecalciferol (JP18/USP)
Risk category of Japanese OTC drugs [BR:br08312]
 Second-class OTC drugs
  Inorganic and organic chemicals
   Ergocalciferol or Cholecalciferol
    D00188  Cholecalciferol (JP18/USP)
 Third-class OTC drugs
  Inorganic and organic chemicals
   Ergocalciferol
    D00188  Cholecalciferol (JP18/USP)
Animal drugs in Japan [BR:br08331]
 96  Agents affecting metabolism
  962  Vitamin preparations
   9621  Vitamin A, D and preparations
    C05443  Vitamin D3
Drug groups [BR:br08330]
 Gastrointestinal agent
  DG01607  Vitamin D derivatives
   D00188  Cholecalciferol
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Thyroid hormone like receptors
   Vitamin D3 like receptor
    NR1I1 (VDR)
     D00188  Cholecalciferol (JP18/USP)
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00188  Cholecalciferol
Other DBs
CAS: 67-97-0
PubChem: 7805
ChEBI: 28940
LIPIDMAPS: LMST03020001
KNApSAcK: C00041217
NIKKAJI: J2.367A
LinkDB
KCF data

ATOM        28
            1   C1z C    26.6024  -20.0553
            2   C1y C    26.5965  -21.4109
            3   C1y C    27.7842  -19.3832
            4   C1x C    25.4321  -19.3775
            5   C1a C    26.5909  -18.6939
            6   C2y C    25.4321  -22.0887
            7   C1x C    28.9545  -21.4224
            8   C1x C    28.9603  -20.0668
            9   C1c C    27.7842  -17.9928
            10  C1x C    24.2503  -20.0553
            11  C2b C    25.4380  -23.4502
            12  C1x C    24.2503  -21.4109
            13  C1b C    28.9430  -17.3267
            14  C1a C    26.5850  -17.3498
            15  C2b C    24.2561  -24.1338
            16  C1b C    30.1247  -17.9987
            17  C1b C    31.2951  -17.3092
            18  C1c C    32.4768  -17.9755
            19  C1a C    33.6472  -17.2860
            20  C1a C    32.4884  -19.3369
            21  C2y C    24.2561  -25.5338
            22  C1x C    23.0626  -26.2234
            23  C1y C    23.0631  -27.6234
            24  C1x C    24.2757  -28.3230
            25  C1x C    25.4692  -27.6334
            26  C2y C    25.4688  -26.2334
            27  C2a C    26.6812  -25.5334
            28  O1a O    21.8506  -28.3234
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    6  11 2
            11    6  12 1
            12    9  13 1
            13    9  14 1 #Down
            14   11  15 1
            15   13  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 1
            20    7   8 1
            21   10  12 1
            22   15  21 2
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   21  26 1
            29   26  27 2
            30   23  28 1 #Down

» Japanese version

KEGG   COMPOUND: C02477
Entry
C02477                      Compound                               
Name
alpha-Tocopherol;
Vitamin E
Formula
C29H50O2
Exact mass
430.3811
Mol weight
430.71
Structure
Reaction
R07236 R07508
Pathway
map00130  Ubiquinone and other terpenoid-quinone biosynthesis
map01060  Biosynthesis of plant secondary metabolites
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
map01240  Biosynthesis of cofactors
map04216  Ferroptosis
map04977  Vitamin digestion and absorption
Module
M00112  Tocopherol/tocotorienol biosynthesis, homogentisate + phytyl/geranylgeranyl-PP => tocopherol/tocotorienol
Enzyme
2.1.1.95
Brite
Compounds with biological roles [BR:br08001]
 Vitamins and cofactors
  Vitamins
   Fat-soluble vitamins
    C02477  alpha-Tocopherol (Vitamin E)
Lipids [BR:br08002]
 PR  Prenol lipids
  PR02 Quinones and hydroquinones
   PR0202 Vitamin E
    C02477  alpha-Tocopherol
Classification of Japanese OTC drugs [BR:br08313]
 Nourishing tonics and health supplements
  34 Vitamin E based drugs
   C02477  alpha-Tocopherol
Risk category of Japanese OTC drugs [BR:br08312]
 Third-class OTC drugs
  Inorganic and organic chemicals
   Tocopherol
    C02477  alpha-Tocopherol
Other DBs
CAS: 59-02-9
PubChem: 5492
ChEBI: 18145
LIPIDMAPS: LMPR02020001
KNApSAcK: C00007366
PDB-CCD: VIV[PDBj]
NIKKAJI: J24.260H
LinkDB
KCF data

ATOM        31
            1   C8y C     9.9205  -13.9253
            2   C8y C     9.9205  -12.5547
            3   O2x O    11.1620  -14.6505
            4   C8y C     8.7468  -14.6505
            5   C1x C    11.1620  -11.8356
            6   C8y C     8.7468  -11.8356
            7   C1z C    12.3418  -13.9253
            8   C8y C     7.5053  -13.9253
            9   C1a C     8.7468  -16.0454
            10  C1x C    12.3418  -12.5547
            11  C8y C     7.5053  -12.5547
            12  C1a C     8.7468  -10.4407
            13  C1b C    13.5956  -14.6505
            14  C1a C    12.3418  -15.3019
            15  C1a C     6.2700  -14.6505
            16  O1a O     6.2700  -11.8356
            17  C1b C    14.7878  -14.0112
            18  C1b C    16.0107  -14.7241
            19  C1c C    17.2522  -14.0850
            20  C1b C    18.4629  -14.8101
            21  C1a C    17.2952  -12.7267
            22  C1b C    19.6921  -14.0850
            23  C1b C    20.8781  -14.8101
            24  C1c C    22.1195  -14.1218
            25  C1b C    23.3178  -14.8777
            26  C1a C    22.1195  -12.7699
            27  C1b C    24.5347  -14.1956
            28  C1b C    25.7208  -14.9454
            29  C1c C    26.9500  -14.1956
            30  C1a C    26.9500  -12.8436
            31  C1a C    28.1484  -14.9454
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1 #Up
            13    7  14 1
            14    8  15 1
            15   11  16 1
            16   13  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 1 #Down
            21   20  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   29  31 1
            31    7  10 1
            32    8  11 2

» Japanese version

KEGG   COMPOUND: C02059
Entry
C02059                      Compound                               
Name
Phylloquinone;
Vitamin K1;
Phytonadione;
2-Methyl-3-phytyl-1,4-naphthoquinone
Formula
C31H46O2
Exact mass
450.3498
Mol weight
450.69
Structure
Remark
Same as: D00148
Reaction
R03510 R03511 R03816 R10728
Pathway
map00130  Ubiquinone and other terpenoid-quinone biosynthesis
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
map01240  Biosynthesis of cofactors
map04977  Vitamin digestion and absorption
Enzyme
1.6.5.2         1.14.14.78      1.14.99.20      1.17.4.4
Brite
Compounds with biological roles [BR:br08001]
 Vitamins and cofactors
  Vitamins
   Fat-soluble vitamins
    C02059  Phylloquinone (Vitamin K1)
Lipids [BR:br08002]
 PR  Prenol lipids
  PR02 Quinones and hydroquinones
   PR0203 Vitamin K
    C02059  Phylloquinone (Vitamin K1)
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 B BLOOD AND BLOOD FORMING ORGANS
  B02 ANTIHEMORRHAGICS
   B02B VITAMIN K AND OTHER HEMOSTATICS
    B02BA Vitamin K
     B02BA01 Phytomenadione
      D00148  Phytonadione (JP18/USP) <JP/US>
Therapeutic category of drugs in Japan [BR:br08301]
 3  Agents affecting metabolism
  31  Vitamins
   316  Vitamin K preparations
    3160  Vitamin K preparations
     D00148  Phytonadione (JP18/USP); Phytomenadione (INN)
Risk category of Japanese OTC drugs [BR:br08312]
 Second-class OTC drugs
  Inorganic and organic chemicals
   Phytonadione
    D00148  Phytonadione (JP18/USP)
Risk category of Japanese OTC drugs [BR:br08312]
 Second-class OTC drugs
  Inorganic and organic chemicals
   Phylloquinone
    C02059  Phylloquinone
Drug groups [BR:br08330]
 Blood modifier agent
  DG02016  Hemostatics
   DG02014  Blood coagulation accelerant
    DG01603  Vitamin K
     D00148  Phytonadione
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00148  Phytonadione
Other DBs
CAS: 84-80-0
PubChem: 5148
ChEBI: 18067
LIPIDMAPS: LMPR02030028
KNApSAcK: C00002868
NIKKAJI: J3.883K
LinkDB
KCF data

ATOM        33
            1   C8y C    15.9600  -15.1200
            2   C8y C    15.9600  -16.5200
            3   C5x C    17.2200  -14.4200
            4   C8x C    14.7700  -14.4200
            5   C5x C    17.1500  -17.2900
            6   C8x C    14.7700  -17.2200
            7   C2y C    18.4100  -15.1200
            8   O5x O    17.2200  -13.0200
            9   C8x C    13.5100  -15.1200
            10  C2y C    18.4100  -16.5900
            11  O5x O    17.1500  -18.6900
            12  C8x C    13.5100  -16.5200
            13  C1b C    19.6000  -14.4200
            14  C1a C    19.6000  -17.2900
            15  C2b C    20.8600  -15.1200
            16  C2c C    22.0500  -14.4200
            17  C1b C    23.2400  -15.1200
            18  C1a C    22.0500  -13.0900
            19  C1b C    24.4300  -14.4200
            20  C1b C    25.6900  -15.1200
            21  C1c C    26.8800  -14.4900
            22  C1b C    28.0700  -15.1900
            23  C1a C    26.8800  -13.0900
            24  C1b C    29.3300  -14.4900
            25  C1b C    30.5200  -15.1900
            26  C1c C    31.7100  -14.4900
            27  C1b C    32.9000  -15.1900
            28  C1a C    31.7100  -13.0900
            29  C1b C    34.1600  -14.4900
            30  C1b C    35.3500  -15.1900
            31  C1c C    36.5400  -14.4900
            32  C1a C    37.8000  -15.1900
            33  C1a C    36.5400  -13.0900
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 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1
            13   10  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   16  18 1
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   22  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   31  33 1
            33    7  10 2
            34    9  12 1

» Japanese version

KEGG   COMPOUND: C00828
Entry
C00828                      Compound                               
Name
Menaquinone;
Vitamin K2
Formula
C16H16O2(C5H8)n
Structure
Comment
Menatetrenone (n=3) [DR:D00100]
Reaction
R02964 R02965 R08596 R09445 R09492 R09501 R09992 R10149
R12238
Pathway
map00130  Ubiquinone and other terpenoid-quinone biosynthesis
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
map01240  Biosynthesis of cofactors
map02020  Two-component system
map04977  Vitamin digestion and absorption
Module
M00416  Cytochrome aa3-600 menaquinol oxidase
Enzyme
1.6.5.2         1.7.5.2         1.8.5.3         1.8.5.5         
1.12.5.1        1.17.4.4        2.1.1.350       7.1.1.5
Brite
Compounds with biological roles [BR:br08001]
 Vitamins and cofactors
  Vitamins
   Fat-soluble vitamins
    C00828  Menaquinone (Vitamin K2)
Lipids [BR:br08002]
 PR  Prenol lipids
  PR02 Quinones and hydroquinones
   PR0201 Ubiquinones
    C00828  Menaquinone
   PR0203 Vitamin K
    C00828  Menaquinone (Vitamin K2)
Other DBs
CAS: 11032-49-8 1182-68-9
PubChem: 4086
ChEBI: 16374
NIKKAJI: J10.613E
LinkDB
KCF data

ATOM        23
            1   C8x C    18.3400  -16.5200
            2   C8x C    18.3400  -15.1200
            3   C8x C    19.5300  -14.4200
            4   C8y C    20.7900  -15.1200
            5   C8y C    20.7900  -16.5200
            6   C8x C    19.5300  -17.2200
            7   C5x C    21.9800  -14.4200
            8   C2y C    23.1700  -15.1200
            9   C2y C    23.1700  -16.5200
            10  C5x C    21.9800  -17.2200
            11  O5x O    21.9800  -18.6200
            12  O5x O    21.9800  -13.0200
            13  C1b C    24.3600  -14.4200
            14  C2b C    25.6200  -15.1200
            15  C2c C    26.8100  -14.4200
            16  C1b C    28.0000  -15.1200
            17  C1b C    29.2600  -14.4200
            18  C2b C    30.4500  -15.1200
            19  C2c C    31.6400  -14.4200
            20  C1a C    32.9000  -15.1200
            21  C1a C    26.8100  -13.0200
            22  C1a C    31.6400  -13.0200
            23  C1a C    24.3600  -17.2200
BOND        24
            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 2
            10    9  10 1
            11    5  10 1
            12   10  11 2
            13    7  12 2
            14    8  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   15  21 1
            23   19  22 1
            24    9  23 1
BRACKET     1    24.1500  -15.5400   24.1500  -12.8100
            1    28.7700  -12.8100   28.7700  -15.5400
            1  n
 ORIGINAL  1   13  14  15  16  21
 REPEAT    1

» Japanese version

KEGG   COMPOUND: C05377
Entry
C05377                      Compound                               
Name
Menadione;
Vitamin K3;
2-Methyl-1,4-naphthoquinone
Formula
C11H8O2
Exact mass
172.0524
Mol weight
172.18
Structure
Remark
Same as: D02335
Pathway
map04977  Vitamin digestion and absorption
Brite
Lipids [BR:br08002]
 PR  Prenol lipids
  PR02 Quinones and hydroquinones
   PR0203 Vitamin K
    C05377  Menadione (Vitamin K3)
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 B BLOOD AND BLOOD FORMING ORGANS
  B02 ANTIHEMORRHAGICS
   B02B VITAMIN K AND OTHER HEMOSTATICS
    B02BA Vitamin K
     B02BA02 Menadione
      D02335  Menadione (USP)
Drug groups [BR:br08330]
 Blood modifier agent
  DG02016  Hemostatics
   DG02014  Blood coagulation accelerant
    DG01603  Vitamin K
     DG00166  Menadione
      D02335  Menadione
Other DBs
CAS: 58-27-5
PubChem: 7751
ChEBI: 28869
PDB-CCD: VK3[PDBj]
NIKKAJI: J4.591H
LinkDB
KCF data

ATOM        13
            1   C8y C    24.9900  -16.5900
            2   C8y C    24.9900  -15.1200
            3   C5x C    26.2500  -17.2900
            4   C8x C    23.8000  -17.2200
            5   C5x C    26.2500  -14.4200
            6   C8x C    23.8000  -14.4200
            7   C2y C    27.4400  -16.5900
            8   O5x O    26.2500  -18.6200
            9   C8x C    22.6100  -16.5900
            10  C2x C    27.4400  -15.1200
            11  O5x O    26.2500  -13.0900
            12  C8x C    22.6100  -15.1200
            13  C1a C    28.6300  -17.2900
BOND        14
            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     3   8 2
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1
            13    7  10 2
            14    9  12 1

» Japanese version

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