KEGG   COMPOUND: C01561Help
Entry
C01561                      Compound                               

Name
Calcidiol;
25-Hydroxyvitamin D3;
Calcifediol;
Calcifediol anhydrous
Formula
C27H44O2
Exact mass
400.3341
Mol weight
400.6371
Structure
Mol fileKCF fileDB searchJmolKegDraw
Remark
ATC code: 
Drug group: 
Reaction
Pathway
Steroid biosynthesis
Metabolic pathways
Tuberculosis
Module
M00103  
Cholecalciferol biosynthesis
Enzyme
1.14.13.13      1.14.13.126     1.14.13.159
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
BRITE hierarchy
Other DBs
CAS: 
19356-17-3
PubChem: 
ChEBI: 
LIPIDMAPS: 
LipidBank: 
KNApSAcK: 
PDB-CCD: 
3DMET: 
NIKKAJI: 
KCF data Show

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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