KEGG   COMPOUND: C01694
Entry
C01694                      Compound                               

Name
Ergosterol;
Provitamin D2
Formula
C28H44O
Exact mass
396.3392
Mol weight
396.6484
Structure
Reaction
Pathway
map00100  Steroid biosynthesis
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
Module
M00102  Ergocalciferol biosynthesis, squalene 2,3-epoxide => ergosterol/ergocalciferol
Enzyme
1.3.1.71        4.2.1.62
Brite
Compounds with biological roles [BR:br08001]
 Steroids
  28-Carbon atoms
   Ergostane derivatives
    C01694  Ergosterol
Lipids [BR:br08002]
 ST  Sterol lipids
  ST01 Sterols
   ST0103 Ergosterols and C24-methyl derivatives
    C01694  Ergosterol
  ST03 Secosteroids
   ST0301 Vitamin D2 and derivatives
    C01694  Ergosterol
Major components of natural products [BR:br08323]
 Crude drugs
  Polyporus sclerotium
   C01694  Ergosterol
Other DBs
CAS: 57-87-4
PubChem: 4835
ChEBI: 16933
ChEMBL: CHEMBL1232562
LIPIDMAPS: LMST01030093
LipidBank: SST0012 SST9075 VVD0358
KNApSAcK: C00003652 C00023755
PDB-CCD: ERG[PDBj]
3DMET: B01480
NIKKAJI: J209.317K
LinkDB
KCF data

ATOM        29
            1   C1y C    22.1090  -17.6018
            2   C2y C    20.9277  -18.2860
            3   C1z C    22.1090  -16.2391
            4   C1x C    24.4659  -17.6018
            5   C1y C    19.7463  -17.6018
            6   C2x C    20.9160  -19.6487
            7   C1y C    23.2962  -15.5607
            8   C1x C    20.9277  -15.5607
            9   C1a C    22.1032  -14.8766
            10  C1x C    24.4659  -16.2391
            11  C1z C    18.5591  -18.2860
            12  C1x C    19.7463  -16.2391
            13  C2x C    19.7463  -20.3269
            14  C1c C    23.2962  -14.1982
            15  C2y C    18.5591  -19.6487
            16  C1x C    17.3720  -17.6018
            17  C1a C    18.5474  -16.9234
            18  C2b C    24.5010  -13.4964
            19  C1a C    22.0915  -13.4964
            20  C1x C    17.3720  -20.3269
            21  C1x C    16.1907  -18.2860
            22  C2b C    25.7056  -14.1982
            23  C1y C    16.1907  -19.6487
            24  C1c C    26.9162  -13.5021
            25  O1a O    15.0093  -20.3269
            26  C1c C    28.1209  -14.2039
            27  C1a C    26.9221  -12.1628
            28  C1a C    29.3257  -13.5021
            29  C1a C    28.1209  -15.7358
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 2
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Up
            25   24  26 1
            26   24  27 1 #Down
            27   26  28 1
            28   26  29 1
            29    7  10 1
            30    8  12 1
            31   13  15 2
            32   21  23 1

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