Structure Database (LMSD)

Common Name
22-Hydroxy Vitamin D4
Systematic Name
(3S,24R)-9,10-seco-5Z,7E,10(19)-ergostatrien-3,24-diol
Synonyms
LM ID
LMST03030004
Formula
C28H46O2
Exact Mass
Calculate m/z
414.34978
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Secosteroids [ST03]
Vitamin D4 and derivatives [ST0303]

String Representations

InChiKey (Click to copy)
XSQPEDUIZLIJNM-WNDUGIHJSA-N
InChi (Click to copy)
InChI=1S/C28H46O2/c1-18(2)20(4)16-27(30)21(5)25-13-14-26-22(8-7-15-28(25,26)6)10-11-23-17-24(29)12-9-19(23)3/h10-11,18,20-21,24-27,29-30H,3,7-9,12-17H2,1-2,4-6H3/b22-10+,23-11-/t20-,21-,24-,25+,26-,27+,28+/m0/s1
SMILES (Click to copy)
C1/C(=C/C=C2\CCC[C@]3(C)[C@@]([H])([C@]([H])(C)[C@H](O)C[C@H](C)C(C)C)CC[C@@]\23[H])/C(=C)CC[C@@H]1O

Other Databases

CHEBI ID
156182
PubChem CID
24779654

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 465.54
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 7.41
Molar Refractivity 128.15

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Created at
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Updated at
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