Structure database (LMSD)

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LM IDLMST03010050
Common Name(24R)-24,26-dihydroxyvitamin D2 / (24R)-24,26-dihydroxyergocalciferol
Systematic Name(5Z,7E,22E)-(3S,24R)-9,10-seco-5,7,10(19),22-ergostatetraene-3,24,26-triol
Synonyms-
Exact Mass
428.3290 (neutral)    Calculate m/z:
FormulaC28H44O3
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D2 and derivatives [ST0301]
LIPIDBANK IDVVD0397
PubChem CID9547252
InChIKeyHOAHUGFGTSIPSG-LCRAEUCDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C28H44O3/c1-19-8-11-24(30)17-23(19)10-9-22-7-6-15-27(4)25(12-13-26(22)2
7)20(2)14-16-28(5,31)21(3)18-29/h9-10,14,16,20-21,24-26,29-31H,1,6-8,11-13,15,17
-18H2,2-5H3/b16-14+,22-9+,23-10-/t20-,21?,24+,25-,26+,27-,28-/m1/s1
SMILESC1C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])/C=C/[C@@](C)(O)C(C)CO)([H])[C@
@]3(C)CCC\2)/C[C@@H](O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings3Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
471.69Topological Polar
Surface Area
60.69Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP6.59Molar
Refractivity
130.03