Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST03020039
Common Name1α,25-dihydroxy-24-oxo-22-oxavitamin D3 / 1α,25-dihydroxy-24-oxo-22-
oxacholecalciferol
Systematic Name(5Z,7E)-(1S,3R)-1,3,25-trihydroxy-22-oxa-9,10-seco-5,7,10(19)-cholestatrien-24-
one
Synonyms-
Exact Mass
432.2876 (neutral)    Calculate m/z:
FormulaC26H40O5
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D3 and derivatives [ST0302]
LIPIDBANK IDVVD0041
PubChem CID9547299
InChIKeyMJJSZBKMWZFDAD-NQZCJAQVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C26H40O5/c1-16-19(13-20(27)14-23(16)28)9-8-18-7-6-12-26(5)21(10-11-22(1
8)26)17(2)31-15-24(29)25(3,4)30/h8-9,17,20-23,27-28,30H,1,6-7,10-15H2,2-5H3/b18-
8+,19-9-/t17-,20+,21+,22-,23-,26+/m0/s1
SMILES[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])OCC(=O)C(O)(C)C)([H])[C
@@]3(C)CCC\2)/C[C@@H](O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings3Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
454.67Topological Polar
Surface Area
86.99Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP5.30Molar
Refractivity
123.98