Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR01070048
Common NameCapsorubin (W)
Systematic Name-
Synonyms-
Exact Mass
600.4179 (neutral)    Calculate m/z:
FormulaC40H56O4
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC40 isoprenoids (tetraterpenes) [PR0107]
LIPIDBANK IDVCA0046
PubChem CID5281229
HMDB IDHMDB0036924
CHEBI ID3378
InChIKeyGVOIABOMXKDDGU-YUURSNASSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-
11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34
,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,
32-20+/t33-,34-,39-,40-/m0/s1
SMILESC(/C([C@]1(C)C[C@@H](O)CC1(C)C)=O)=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)
\C=C\C([C@]1(C)C[C@@H](O)CC1(C)C)=O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms44Rings2Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
681.96Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP9.64Molar
Refractivity
186.02