Structure database (LMSD)

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LM IDLMST03020026
Common Name1α-hydroxy-21-nor-20-oxavitamin D3 / 1α-hydroxy-21-nor-20-oxacholecalciferol
Systematic Name(5Z,7E)-(1S,3R)-21-nor-20-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol
Synonyms-
Exact Mass
388.2977 (neutral)    Calculate m/z:
FormulaC25H40O3
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D3 and derivatives [ST0302]
LIPIDBANK IDVVD0027
PubChem CID9547286
InChIKeyQWGDZWGWMIPRQO-CFNSAOOPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C25H40O3/c1-17(2)7-6-14-28-24-12-11-22-19(8-5-13-25(22,24)4)9-10-20-15-21(26)16-23(27)18(20)3/h9-10,17,21-24,26-27H,3,5-8,11-16H2,1-2,4H3/b19-9+,20-10-/t21-,22+,23+,24+,25+/m1/s1
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SMILES
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@](OCCCC(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms28Rings3Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
422.43Topological Polar
Surface Area
49.69Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP6.48Molar
Refractivity
117.07