Structure database (LMSD)

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LM IDLMST03010018
Common Name(5Z)-isovitamin D2 / 5,6-cis-isovitamin D2 / (5Z)-isoergocalciferol / 5,6-cis-
isoergocalciferol
Systematic Name(5Z,7E,22E)-(3S)-9,10-seco-1(10),5,7,22-ergostatetraen-3-ol
Synonyms-
Exact Mass
396.3392 (neutral)    Calculate m/z:
FormulaC28H44O
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D2 and derivatives [ST0301]
LIPIDBANK IDVVD0356
PubChem CID9547232
InChIKeyFCMWDJYLKCTYIU-RKHKHRCZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-13,19-20,22,25-27,29H,7-8,14-18H2,1-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1
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SMILES
C1=C(C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])/C=C/[C@H](C)C(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings3Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
454.11Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP7.93Molar
Refractivity
126.15