KEGG   COMPOUND: C01561
Entry
C01561                      Compound                               

Name
Calcidiol;
25-Hydroxyvitamin D3;
Calcifediol;
Calcifediol anhydrous;
(3S,5Z,7E)-9,10-Seco-5,7,10(19)-cholestatriene-3,25-diol
Formula
C27H44O2
Exact mass
400.3341
Mol weight
400.6371
Structure
Remark
ATC code: A11CC06
Drug group: DG00124
Reaction
Pathway
map00100  Steroid biosynthesis
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
map04928  Parathyroid hormone synthesis, secretion and action
map05152  Tuberculosis
Module
M00103  Cholecalciferol biosynthesis
Enzyme
1.14.14.24      1.14.15.16      1.14.15.18      1.14.15.22
Brite
Lipids [BR:br08002]
 ST  Sterol lipids
  ST03 Secosteroids
   ST0302 Vitamin D3 and derivatives
    C01561  Calcidiol
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
     A11CC06 Calcifediol
      C01561  Calcidiol
Other DBs
CAS: 19356-17-3
PubChem: 4719
ChEBI: 17933
ChEMBL: CHEMBL1040 CHEMBL1599212
LIPIDMAPS: LMST03020246
LipidBank: VVD0273
KNApSAcK: C00040805
PDB-CCD: VDY[PDBj]
3DMET: B04804
NIKKAJI: J9.697K
KCF data

ATOM        29
            1   C1x C    18.5086  -16.5349
            2   C1y C    18.5086  -17.9020
            3   C1x C    19.6953  -18.5854
            4   C2y C    20.8752  -17.9020
            5   C2y C    20.8752  -16.5349
            6   C1x C    19.6953  -15.8514
            7   C1x C    22.0690  -14.4500
            8   C1x C    22.0690  -15.8169
            9   C2y C    23.2557  -16.5004
            10  C1x C    23.2557  -13.7665
            11  C1z C    24.4354  -14.4500
            12  C1y C    24.4297  -15.8169
            13  C1x C    26.7973  -15.8270
            14  C1x C    26.8032  -14.4600
            15  C1y C    25.6224  -13.7716
            16  C1c C    25.6281  -12.4046
            17  C1b C    26.8052  -11.7230
            18  C1b C    27.9858  -12.4065
            19  C1b C    29.1664  -11.7298
            20  C1d C    30.3470  -12.4132
            21  C2b C    22.0768  -18.5538
            22  C1a C    24.4234  -13.0830
            23  C1a C    24.4452  -11.7193
            24  C2b C    23.2256  -17.8489
            25  O1a O    17.3251  -18.5859
            26  C2a C    20.8677  -15.1611
            27  C1a C    31.5798  -11.7035
            28  C1a C    30.3456  -13.7923
            29  O1a O    31.5537  -13.1100
BOND        31
            1     2   3 1
            2    15  16 1
            3     3   4 1
            4    16  17 1
            5     7   8 1
            6    17  18 1
            7     8   9 1
            8    18  19 1
            9     9  12 1
            10   19  20 1
            11    9  24 2
            12   11  10 1
            13   24  21 1
            14   10   7 1
            15    4   5 1
            16   11  22 1 #Up
            17    5   6 1
            18   16  23 1 #Down
            19    6   1 1
            20    1   2 1
            21   11  12 1
            22   13  14 1
            23   21   4 2
            24   14  15 1
            25   15  11 1
            26    2  25 1 #Up
            27   12  13 1
            28    5  26 2
            29   20  27 1
            30   20  28 1
            31   20  29 1

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