Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST03020023
Common Name1α,24-dihydroxy-25,26,27-trinorvitamin D3 / 1α,24-dihydroxy-25,26,27-
trinorcholecalciferol
Systematic Name(5Z,7E)-(1S,3R)-9,10-seco-5,7,10(19)-cholatriene-1,3,24-triol
Synonyms-
Exact Mass
374.2821 (neutral)    Calculate m/z:
FormulaC24H38O3
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D3 and derivatives [ST0302]
LIPIDBANK IDVVD0024
PubChem CID9547283
InChIKeyGAFYEUBDVXSMDD-UUSULHAXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C24H38O3/c1-16(6-5-13-25)21-10-11-22-18(7-4-12-24(21,22)3)8-9-19-14-20(
26)15-23(27)17(19)2/h8-9,16,20-23,25-27H,2,4-7,10-15H2,1,3H3/b18-8+,19-9-/t16-,2
0-,21-,22+,23+,24-/m1/s1
SMILES[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CCCO)([H])[C@@]3(C)CCC\
2)/C[C@@H](O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings3Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
405.13Topological Polar
Surface Area
60.69Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP5.39Molar
Refractivity
111.72