Structure Database (LMSD)

Common Name
1,25-Dihydroxy-23-oxo-vitamin D3
Systematic Name
(5Z,7E)-(1S,3R)-23-oxo-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
Synonyms
LM ID
LMST03020668
Formula
C27H42O4
Exact Mass
Calculate m/z
430.30831
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Secosteroids [ST03]
Vitamin D3 and derivatives [ST0302]

String Representations

InChiKey (Click to copy)
QBJVXMITWJPQNF-LQPBFCBKSA-N
InChi (Click to copy)
InChI=1S/C27H42O4/c1-17(13-22(29)16-26(3,4)31)23-10-11-24-19(7-6-12-27(23,24)5)8-9-20-14-21(28)15-25(30)18(20)2/h8-9,17,21,23-25,28,30-31H,2,6-7,10-16H2,1,3-5H3/b19-8+,20-9-/t17-,21-,23-,24+,25+,27-/m1/s1
SMILES (Click to copy)
C1/C(=C/C=C2\CCC[C@]3(C)[C@@]([H])([C@]([H])(C)CC(=O)CC(O)(C)C)CC[C@@]\23[H])/C(=C)[C@@H](O)C[C@@H]1O

Other Databases

CHEBI ID
178593
PubChem CID
20839354

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 463.18
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 5.74
Molar Refractivity 125.96

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Created at
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Updated at
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