Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST03020231
Common Name1α-hydroxyvitamin D3 / 1α-hydroxycholecalciferol
Systematic Name(5Z,7E)-(1S,3R)-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol
Synonyms-
Exact Mass
400.3341 (neutral)    Calculate m/z:
FormulaC27H44O2
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D3 and derivatives [ST0302]
LIPIDBANK IDVVD0258
PubChem CID5282181
HMDB IDHMDB0015504
CAYMAN ID12082
InChIKeyOFHCOWSQAMBJIW-AVJTYSNKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-
16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-1
1+,22-12-/t19-,23-,24-,25+,26+,27-/m1/s1
SMILES[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([H])([C@@]3(C)CCC\2)[C@]([H])(C)CCCC
(C)C)/C[C@@H](O)C1
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings3Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
448.24Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP7.16Molar
Refractivity
123.60