KEGG   COMPOUND: C00473
Entry
C00473                      Compound                               
Name
Retinol;
all-trans-Retinol;
Vitamin A;
Vitamin A1
Formula
C20H30O
Exact mass
286.2297
Mol weight
286.45
Structure
Remark
Same as: D06543
Reaction
R02124 R02366 R02367 R02368 R02369 R07163 R08379 R08387
R11952
Pathway
map00830  Retinol metabolism
map01100  Metabolic pathways
map01240  Biosynthesis of cofactors
map04977  Vitamin digestion and absorption
Enzyme
1.1.1.1         1.1.1.105       1.1.1.300       1.1.1.-         
1.3.99.23       1.14.19.53      2.3.1.76        2.3.1.135       
3.1.1.-
Brite
Compounds with biological roles [BR:br08001]
 Vitamins and cofactors
  Vitamins
   Fat-soluble vitamins
    C00473  Retinol (Vitamin A)
Lipids [BR:br08002]
 PR  Prenol lipids
  PR01 Isoprenoids
   PR0109 Retinoids
    C00473  Retinol
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A11 VITAMINS
   A11C VITAMIN A AND D, INCL. COMBINATIONS OF THE TWO
    A11CA Vitamin A, plain
     A11CA01 Retinol (vit A)
      D06543  Vitamin A (USP) <JP>
 D DERMATOLOGICALS
  D10 ANTI-ACNE PREPARATIONS
   D10A ANTI-ACNE PREPARATIONS FOR TOPICAL USE
    D10AD Retinoids for topical use in acne
     D10AD02 Retinol
      D06543  Vitamin A (USP) <JP>
 R RESPIRATORY SYSTEM
  R01 NASAL PREPARATIONS
   R01A DECONGESTANTS AND OTHER NASAL PREPARATIONS FOR TOPICAL USE
    R01AX Other nasal preparations
     R01AX02 Retinol
      D06543  Vitamin A (USP) <JP>
 S SENSORY ORGANS
  S01 OPHTHALMOLOGICALS
   S01X OTHER OPHTHALMOLOGICALS
    S01XA Other ophthalmologicals
     S01XA02 Retinol
      D06543  Vitamin A (USP) <JP>
Therapeutic category of drugs in Japan [BR:br08301]
 3  Agents affecting metabolism
  31  Vitamins
   311  Vitamins A and D preparations
    3111  Synthetic vitamin A preparations
     D06543  Vitamin A (USP)
Classification of Japanese OTC drugs [BR:br08313]
 Nourishing tonics and health supplements
  32 Vitamin A based drugs
   D06543  Vitamin A (USP)
  39 Vitamin AD based drugs
   D06543  Vitamin A (USP)
  43 Vitamin containing supplements
   D06543  Vitamin A (USP)
Risk category of Japanese OTC drugs [BR:br08312]
 Designated second-class OTC drugs
  Inorganic and organic chemicals
   Retinol
    D06543  Vitamin A (USP)
 Second-class OTC drugs
  Inorganic and organic chemicals
   Vitamin A
    D06543  Vitamin A (USP)
 Third-class OTC drugs
  Inorganic and organic chemicals
   Vitamin A
    D06543  Vitamin A (USP)
Animal drugs in Japan [BR:br08331]
 96  Agents affecting metabolism
  962  Vitamin preparations
   9621  Vitamin A, D and preparations
    C00473  Vitamin A
Drug groups [BR:br08330]
 Vitamin and mineral
  DG01604  Retinol derivative
   DG00123  Retinol (vit A)
    D06543  Vitamin A
 Metabolizing enzyme substrate
  DG02918  CYP2C8 substrate
   DG00123  Retinol (vit A)
    D06543  Vitamin A
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Thyroid hormone like receptors
   Retinoic acid receptor (RAR)
    NR1B (RAR)
     D06543  Vitamin A (USP) <JP>
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D06543
Other DBs
CAS: 68-26-8 11103-57-4
PubChem: 3756
ChEBI: 17336
LIPIDMAPS: LMPR01090001
KNApSAcK: C00031437
PDB-CCD: RTL[PDBj]
NIKKAJI: J1.417F J203.784J
LinkDB
KCF data

ATOM        21
            1   C1x C    17.6556  -18.6914
            2   C1x C    17.6556  -20.1003
            3   C1x C    18.8757  -20.8047
            4   C2y C    20.0958  -20.1003
            5   C2y C    20.0958  -18.6914
            6   C1z C    18.8757  -17.9870
            7   C1a C    21.3159  -20.8047
            8   C2b C    22.5360  -18.6914
            9   C2b C    21.3159  -17.9870
            10  C2c C    23.7412  -17.9955
            11  C2b C    24.9370  -18.6859
            12  C1a C    20.0958  -17.2825
            13  C1a C    17.6556  -17.2825
            14  C2b C    26.1354  -17.9939
            15  C1a C    23.7413  -16.5784
            16  C2b C    27.3325  -18.6851
            17  C2c C    28.5301  -17.9935
            18  C2b C    29.7278  -18.6849
            19  C1b C    30.9252  -17.9933
            20  O1a O    32.1229  -18.6849
            21  C1a C    28.5302  -16.5783
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     8   9 2
            9     5   9 1
            10    8  10 1
            11   10  11 2
            12    6  12 1
            13    6  13 1
            14   11  14 1
            15   10  15 1
            16   14  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 1
            21   17  21 1

» Japanese version

KEGG   COMPOUND: C02094
Entry
C02094                      Compound                               
Name
beta-Carotene;
all-trans-beta-Carotene
Formula
C40H56
Exact mass
536.4382
Mol weight
536.87
Structure
Remark
Same as: D03101
Reaction
R00032 R03823 R03824 R05345 R07558 R07560 R07857 R08988
R09747 R10282 R10559 R12179
Pathway
map00830  Retinol metabolism
map00906  Carotenoid biosynthesis
map01060  Biosynthesis of plant secondary metabolites
map01062  Biosynthesis of terpenoids and steroids
map01070  Biosynthesis of plant hormones
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
map01240  Biosynthesis of cofactors
map04977  Vitamin digestion and absorption
Module
M00097  beta-Carotene biosynthesis, GGAP => beta-carotene
M00372  Abscisic acid biosynthesis, beta-carotene => abscisic acid
Enzyme
1.3.99.39       1.13.11.63      1.13.11.71      1.14.13.-       
1.14.15.24      1.14.99.63      1.14.-.-        5.2.1.14        
5.5.1.19
Brite
Lipids [BR:br08002]
 PR  Prenol lipids
  PR01 Isoprenoids
   PR0107 C40 isoprenoids (tetraterpenes)
    C02094  beta-Carotene
Phytochemical compounds [BR:br08003]
 Terpenoids
  Carotenoids and apocarotenoids
   Carotenoids
    C02094  beta-Carotene
Secondary metabolites in pathway maps [br08011.html]
 Biosynthetic pathways and modules of secondary metabolites
  C02094
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A11 VITAMINS
   A11C VITAMIN A AND D, INCL. COMBINATIONS OF THE TWO
    A11CA Vitamin A, plain
     A11CA02 Betacarotene
      D03101  beta Carotene (USP)
 D DERMATOLOGICALS
  D02 EMOLLIENTS AND PROTECTIVES
   D02B PROTECTIVES AGAINST UV-RADIATION
    D02BB Protectives against UV-radiation for systemic use
     D02BB01 Betacarotene
      D03101  beta Carotene (USP)
Other DBs
CAS: 7235-40-7
PubChem: 5178
ChEBI: 17579
LIPIDMAPS: LMPR01070001
KNApSAcK: C00000919
PDB-CCD: BCR[PDBj]
NIKKAJI: J3.095C
LinkDB
KCF data

ATOM        40
            1   C2y C     6.9199  -15.1533
            2   C1z C     6.9199  -16.5613
            3   C2y C     5.6996  -14.4493
            4   C2b C     8.1323  -14.4493
            5   C1x C     5.6996  -17.2808
            6   C1a C     6.9199  -17.9613
            7   C1a C     8.1167  -15.8572
            8   C1x C     4.4874  -15.1533
            9   C1a C     5.6919  -13.0570
            10  C2b C     9.3445  -15.1454
            11  C1x C     4.4874  -16.5613
            12  C2c C    10.5492  -14.4415
            13  C2b C    11.7616  -15.1377
            14  C1a C    10.5492  -13.0493
            15  C2b C    12.9661  -14.4336
            16  C2b C    14.1785  -15.1298
            17  C2c C    15.3909  -14.4336
            18  C2b C    16.5954  -15.1220
            19  C1a C    15.3830  -13.0336
            20  C2b C    17.8078  -14.4259
            21  C2b C    19.0202  -15.1220
            22  C2b C    20.2246  -14.4180
            23  C2c C    21.4370  -15.1141
            24  C2b C    22.6415  -14.4102
            25  C1a C    21.4448  -16.5064
            26  C2b C    23.8539  -15.1064
            27  C2b C    25.0663  -14.4023
            28  C2c C    26.2787  -15.0985
            29  C2b C    27.4832  -14.3946
            30  C1a C    26.2787  -16.4987
            31  C2b C    28.6956  -15.0907
            32  C2y C    29.9001  -14.3867
            33  C1z C    29.9001  -12.9710
            34  C2y C    31.1125  -15.0985
            35  C1x C    31.1125  -12.2749
            36  C1a C    29.9001  -11.5710
            37  C1a C    28.6877  -13.6592
            38  C1x C    32.3326  -14.3867
            39  C1a C    31.1048  -16.4907
            40  C1x C    32.3326  -12.9710
BOND        41
            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 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   23  25 1
            25   24  26 2
            26   26  27 1
            27   27  28 2
            28   28  29 1
            29   28  30 1
            30   29  31 2
            31   31  32 1
            32   32  33 1
            33   32  34 2
            34   33  35 1
            35   33  36 1
            36   33  37 1
            37   34  38 1
            38   34  39 1
            39   35  40 1
            40    8  11 1
            41   38  40 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

DBGET integrated database retrieval system