Structure database (LMSD)

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LM IDLMST03010031
Common Name24-epi-25-hydroxyvitamin D2 / 24-epi-25-hydroxyergocalciferol
Systematic Name(5Z,7E,22E)-(3S,24R)-9,10-seco-5,7,10(19),22-ergostatetraene-3,25-diol
Synonyms-
Exact Mass
412.3341 (neutral)    Calculate m/z:
FormulaC28H44O2
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D2 and derivatives [ST0301]
LIPIDBANK IDVVD0372
PubChem CID9547234
InChIKeyKJKIIUAXZGLUND-QVKZFZTCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H44O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h9,11-13,20-21,24-26,29-30H,1,7-8,10,14-18H2,2-6H3/b11-9+,22-12+,23-13-/t20-,21-,24+,25-,26+,28-/m1/s1
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SMILES
C1C(=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
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings3Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
462.90Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP7.33Molar
Refractivity
128.13