Structure Database (LMSD)

HO H H H OH OH
Common Name
(24S)-1alpha,24-dihydroxyvitamin D2 / (24S)-1alpha,24-dihydroxyergocalciferol
Systematic Name
(5Z,7E,22E)-(1S,3R,24S)-9,10-seco-5,7,10(19),22-ergostatetraene-1,3,24-triol
Synonyms
LM ID
LMST03010062
Formula
C28H44O3
Exact Mass
Calculate m/z
428.329045
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Secosteroids [ST03]
Vitamin D2 and derivatives [ST0301]

String Representations

InChiKey (Click to copy)
ODZFJAXAEXQSKL-WRJREGAQSA-N
InChi (Click to copy)
InChI=1S/C28H44O3/c1-18(2)28(6,31)15-13-19(3)24-11-12-25-21(8-7-14-27(24,25)5)9-10-22-16-23(29)17-26(30)20(22)4/h9-10,13,15,18-19,23-26,29-31H,4,7-8,11-12,14,16-17H2,1-3,5-6H3/b15-13+,21-9+,22-10-/t19-,23-,24-,25+,26+,27-,28-/m1/s1
SMILES (Click to copy)
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])/C=C/[C@@](C)(O)C(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1

References

Other Databases

LIPIDBANK ID
VVD0687
PubChem CID
9547261

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 471.69
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.59
Molar Refractivity 130.03

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Created at
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Updated at
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