Structure database (LMSD)

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LM IDLMST03010051
Common Name(24R)-1α,24,25-trihydroxyvitamin D2 / (24R)-1α,24,25-trihydroxyergocalciferol
Systematic Name(5Z,7E,22E)-(1S,3R,24R)-9,10-seco-5,7,10(19),22-ergostatetraene-1,3,24,25-
tetrol
Synonyms-
Exact Mass
444.3240 (neutral)    Calculate m/z:
FormulaC28H44O4
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D2 and derivatives [ST0301]
LIPIDBANK IDVVD0399
PubChem CID9547253
HMDB IDHMDB0006227
InChIKeyKRGCLKZOZQUAFK-ABEKVIRTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H44O4/c1-18(13-15-28(6,32)26(3,4)31)23-11-12-24-20(8-7-14-27(23,24)5)9-10-21-16-22(29)17-25(30)19(21)2/h9-10,13,15,18,22-25,29-32H,2,7-8,11-12,14,16-17H2,1,3-6H3/b15-13+,20-9+,21-10-/t18-,22-,23-,24+,25+,27-,28-/m1/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@@](C)(O)C(O)(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms32Rings3Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
480.48Topological Polar
Surface Area
80.92Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
4
 logP5.99Molar
Refractivity
132.00