Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST03020246
Common Name25-hydroxyvitamin D3 / 25-hydroxycholecalciferol / calcidiol (W)
Systematic Name(5Z,7E)-(3S)-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol
Synonyms-
Exact Mass
400.3341 (neutral)    Calculate m/z:
FormulaC27H44O2
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D3 and derivatives [ST0302]
LIPIDBANK IDVVD0273
PubChem CID5283731
KEGG IDC01561
HMDB IDHMDB0003550
CHEBI ID17933
SWISSLIPIDS IDSLM:000000474
CAYMAN ID9000683
InChIKeyJWUBBDSIWDLEOM-DTOXIADCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21
)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22
-12-/t20-,23+,24-,25+,27-/m1/s1
SMILESC1C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([H])([C@@]3(C)CCC\2)[C@]([H])(C)CCCC(O)(C)C)
/C[C@@H](O)C1
MS SpectraView MoNA 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
 logP7.31Molar
Refractivity
123.67