Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST03060002
Common NameProvitamin D7
Systematic NameCampesta-5,7-dien-3β-ol
Synonyms24R-methyl-5,7-cholestadien-3β-ol; 7-dehydrocampesterol
Exact Mass
398.3549 (neutral)    Calculate m/z:
FormulaC28H46O
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D7 and derivatives [ST0306]
LIPIDBANK IDVVD0418
PubChem CID9547704
InChIKeyZKQRGSXITBHHPC-CBTBQNHGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(
21,5)26(23)14-16-28(24,25)6/h9-10,18-20,22,24-26,29H,7-8,11-17H2,1-6H3/t19-,20-,
22+,24-,25+,26?,27+,28-/m1/s1
SMILESC12=CC=C3C[C@@H](O)CC[C@]3(C)C1CC[C@]1(C)[C@@]([H])([C@]([H])(C)CC[C@@H](C)C(C)C
)CC[C@]12[H]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
447.03Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP7.84Molar
Refractivity
124.09