KEGG COMPOUND: C01561

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 H05BX05

Drug group:

DG00124

Reaction

R03610 R03611 R09516 R11458 R11459

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
H SYSTEMIC HORMONAL PREPARATIONS, EXCL. SEX HORMONES AND INSULINS
  H05 CALCIUM HOMEOSTASIS
   H05B ANTI-PARATHYROID AGENTS
    H05BX Other anti-parathyroid agents
     H05BX05 Calcifediol
      C01561  Calcidiol

Other DBs

CAS:	19356-17-3

PubChem:

ChEBI:

LIPIDMAPS:

KNApSAcK:

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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