KEGG   COMPOUND: C05441
Entry
C05441                      Compound                               
Name
Vitamin D2;
Ergocalciferol
Formula
C28H44O
Exact mass
396.3392
Mol weight
396.65
Structure
Remark
Same as: D00187
Reaction
R03677
Pathway
map00100  Steroid biosynthesis
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
Module
M00102  Ergocalciferol biosynthesis, FPP => ergosterol/ergocalciferol
Brite
Compounds with biological roles [BR:br08001]
 Vitamins and cofactors
  Vitamins
   Fat-soluble vitamins
    C05441  Ergocalciferol (Vitamin D2)
Lipids [BR:br08002]
 ST  Sterol lipids
  ST03 Secosteroids
   ST0301 Vitamin D2 and derivatives
    C05441  Vitamin D2
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
     A11CC01 Ergocalciferol
      D00187  Ergocalciferol (JP18/USP) <US>
USP drug classification [BR:br08302]
 Electrolytes/Minerals/Metals/Vitamins
  Vitamins
   Ergocalciferol
    D00187  Ergocalciferol (JP18/USP)
Classification of Japanese OTC drugs [BR:br08313]
 Nourishing tonics and health supplements
  39 Vitamin AD based drugs
   D00187  Ergocalciferol (JP18/USP)
Risk category of Japanese OTC drugs [BR:br08312]
 Second-class OTC drugs
  Inorganic and organic chemicals
   Ergocalciferol or Cholecalciferol
    D00187  Ergocalciferol (JP18/USP)
 Third-class OTC drugs
  Inorganic and organic chemicals
   Ergocalciferol
    D00187  Ergocalciferol (JP18/USP)
Drug groups [BR:br08330]
 Gastrointestinal agent
  DG01607  Vitamin D derivatives
   D00187  Ergocalciferol
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Thyroid hormone like receptors
   Vitamin D3 like receptor
    NR1I1 (VDR)
     D00187  Ergocalciferol (JP18/USP) <US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00187  Ergocalciferol
Other DBs
CAS: 50-14-6
PubChem: 7803
ChEBI: 28934
LIPIDMAPS: LMST03010001
PDB-CCD: D2V[PDBj]
NIKKAJI: J1.907K
LinkDB
KCF data

ATOM        29
            1   C1z C    26.0840  -19.2948
            2   C1y C    26.0781  -20.6545
            3   C1y C    27.2642  -18.6237
            4   C1x C    24.9210  -18.6179
            5   C1a C    26.0724  -17.9411
            6   C2y C    24.9210  -21.3314
            7   C1x C    28.4331  -20.6603
            8   C1x C    28.4447  -19.3065
            9   C1c C    27.2526  -17.2640
            10  C1x C    23.7405  -19.2948
            11  C2b C    24.9210  -22.6855
            12  C1x C    23.7405  -20.6545
            13  C2b C    28.4272  -16.5755
            14  C1a C    26.0724  -16.5928
            15  C2b C    23.7464  -23.3681
            16  C2b C    29.6018  -17.2409
            17  C1c C    30.7763  -16.5525
            18  C1c C    31.9508  -17.2236
            19  C1a C    30.7647  -15.1986
            20  C1a C    33.1253  -16.5350
            21  C1a C    31.9623  -18.5775
            22  C2y C    23.7464  -24.7648
            23  C1x C    22.5242  -25.4702
            24  C1y C    22.5240  -26.8669
            25  C1x C    23.7335  -27.5655
            26  C1x C    24.9557  -26.8600
            27  C2y C    24.9559  -25.4633
            28  C2a C    26.1656  -24.7649
            29  O1a O    21.3143  -27.5653
BOND        31
            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 2
            16   16  17 1
            17   17  18 1
            18   17  19 1 #Down
            19   18  20 1
            20   18  21 1
            21    7   8 1
            22   10  12 1
            23   15  22 2
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   22  27 1
            30   27  28 2
            31   24  29 1 #Down

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