Structure database (LMSD)

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LM IDLMST03010048
Common Name(24R)-24,25-dihydroxyvitamin D2 / (24R)-24,25-dihydroxyergocalciferol
Systematic Name(5Z,7E,22E)-(3S,24R)-9,10-seco-5,7,10(19),22-ergostatetraene-3,24,25-triol
Synonyms-
Exact Mass
428.3290 (neutral)    Calculate m/z:
FormulaC28H44O3
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D2 and derivatives [ST0301]
LIPIDBANK IDVVD0395
PubChem CID9547251
InChIKeyBPEQZNMKGFTMQE-LXHCYJFYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C28H44O3/c1-19-9-12-23(29)18-22(19)11-10-21-8-7-16-27(5)24(13-14-25(21)
27)20(2)15-17-28(6,31)26(3,4)30/h10-11,15,17,20,23-25,29-31H,1,7-9,12-14,16,18H2
,2-6H3/b17-15+,21-10+,22-11-/t20-,23+,24-,25+,27-,28-/m1/s1
SMILESC1C(=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
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
 logP6.73Molar
Refractivity
130.10