Structure database (LMSD)

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LM IDLMST03020028
Common Name1α,25-dihydroxy-26,27-dinorvitamin D3 / 1α,25-dihydroxy-26,27-
dinorcholecalciferol
Systematic Name(5Z,7E)-(1S,3R)-26,27-dinor-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
Synonyms-
Exact Mass
388.2977 (neutral)    Calculate m/z:
FormulaC25H40O3
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D3 and derivatives [ST0302]
LIPIDBANK IDVVD0029
PubChem CID9547288
InChIKeyFTJKPFGKYIIGLG-COOBJOAZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H40O3/c1-17(7-4-5-14-26)22-11-12-23-19(8-6-13-25(22,23)3)9-10-20-15-
21(27)16-24(28)18(20)2/h9-10,17,21-24,26-28H,2,4-8,11-16H2,1,3H3/b19-9+,20-10-/t
17-,21-,22-,23+,24+,25-/m1/s1
SMILES[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CCCCO)([H])[C@@]3(C)CCC
\2)/C[C@@H](O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms28Rings3Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
422.43Topological Polar
Surface Area
60.69Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP5.78Molar
Refractivity
116.34