Structure database (LMSD)

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LM IDLMST03010044
Common Name1β,25-dihydroxyvitamin D2 / 1β,25-dihydroxyergocalciferol
Systematic Name(5Z,7E,22E)-(1R,3R)-9,10-seco-5,7,10(19),22-ergostatetraene-1,3,25-triol
Synonyms-
Exact Mass
428.3290 (neutral)    Calculate m/z:
FormulaC28H44O3
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D2 and derivatives [ST0301]
LIPIDBANK IDVVD0386
PubChem CID9547247
InChIKeyZGLHBRQAEXKACO-COJHVNQMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C28H44O3/c1-18(9-10-19(2)27(4,5)31)24-13-14-25-21(8-7-15-28(24,25)6)11-
12-22-16-23(29)17-26(30)20(22)3/h9-12,18-19,23-26,29-31H,3,7-8,13-17H2,1-2,4-6H3
/b10-9+,21-11+,22-12-/t18-,19+,23-,24-,25+,26-,28-/m1/s1
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(O)(C)C)([
H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings3Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
471.69Topological Polar
Surface Area
60.69Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP6.59Molar
Refractivity
130.03