Structure Database (LMSD)

Common Name
22-Hydroxyvitamin D3
Systematic Name
(5Z,7E)-(3S)-9,10-seco-5,7,10(19)-cholestatriene-3,22-triol
Synonyms
LM ID
LMST03020678
Formula
C27H44O2
Exact Mass
Calculate m/z
400.33413
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)
OCHNORYGWPYCAK-ROIDTVJZSA-N
InChi (Click to copy)
InChI=1S/C27H44O2/c1-18(2)8-15-26(29)20(4)24-13-14-25-21(7-6-16-27(24,25)5)10-11-22-17-23(28)12-9-19(22)3/h10-11,18,20,23-26,28-29H,3,6-9,12-17H2,1-2,4-5H3/b21-10+,22-11-/t20-,23-,24+,25-,26+,27+/m0/s1
SMILES (Click to copy)
C1/C(=C/C=C2\CCC[C@]3(C)[C@@]([H])([C@]([H])(C)[C@H](O)CCC(C)C)CC[C@@]\23[H])/C(=C)CC[C@@H]1O

Other Databases

CHEBI ID
156181
PubChem CID
24779649

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 448.24
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 7.16
Molar Refractivity 123.60

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Created at
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Updated at
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