Structure database (LMSD)

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LM IDLMST03010047
Common Name5(E)-1β,25-dihydroxy-24-epivitamin D2 / 5(E)-1β,25-dihydroxy-24-
epiergocalciferol
Systematic Name(5E,7E,22E)-(1R,3R,24R)-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 IDVVD0389
PubChem CID9547250
InChIKeyZGLHBRQAEXKACO-KBDRSJMLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=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
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SMILES
[C@@H]1(O)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)[C@H](O)C1
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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