Structure database (LMSD)

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LM IDLMST03020044
Common Name1α-hydroxy-22-oxavitamin D3 / 1α-hydroxy-22-oxacholecalciferol
Systematic Name(5Z,7E)-(1S,3R)-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol
Synonyms-
Exact Mass
402.3134 (neutral)    Calculate m/z:
FormulaC26H42O3
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D3 and derivatives [ST0302]
LIPIDBANK IDVVD0046
PubChem CID9547303
InChIKeyOSURJGQBRKBWMU-JRTYMHBXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C26H42O3/c1-17(2)12-14-29-19(4)23-10-11-24-20(7-6-13-26(23,24)5)8-9-21-15-22(27)16-25(28)18(21)3/h8-9,17,19,22-25,27-28H,3,6-7,10-16H2,1-2,4-5H3/b20-8+,21-9-/t19-,22+,23+,24-,25-,26+/m0/s1
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SMILES
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])OCCC(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings3Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
439.73Topological Polar
Surface Area
49.69Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP6.72Molar
Refractivity
121.62