Structure database (LMSD)

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LM IDLMST03010028
Common Name1α-hydroxyvitamin D2 / 1α-hydroxyergocalciferol
Systematic Name(5Z,7E,22E)-(1S,3R)-9,10-seco-5,7,10(19),22-ergostatetraene-1,3-diol
Synonyms-
Exact Mass
412.3341 (neutral)    Calculate m/z:
FormulaC28H44O2
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D2 and derivatives [ST0301]
LIPIDBANK IDVVD0366
PubChem CID5281107
KEGG IDC08211
CHEBI ID4712
SWISSLIPIDS IDSLM:000485672
InChIKeyHKXBNHCUPKIYDM-CGMHZMFXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9+,22-11+,23-12-/t19-,20+,24+,25+,26-,27-,28+/m0/s1
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SMILES
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])/C=C/[C@H](C)C(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings3Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
462.90Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP7.18Molar
Refractivity
128.06