Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR01070206
Common NameNeurosporaxanthin
Systematic Name-
Synonyms-
Exact Mass
498.3498 (neutral)    Calculate m/z:
FormulaC35H46O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC40 isoprenoids (tetraterpenes) [PR0107]
LIPIDBANK IDVCA1124
PubChem CID637039
KEGG IDC08607
CHEBI ID7540
InChIKeyUGJYMKZYSUMAKJ-ZGMBEONKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+
Click to highlight InChI
SMILES
C1(=C(C)CCCC1(C)C)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)O
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms37Rings1Aromatic Rings0Rotatable Bonds11
 van der Waals
Molecular Volume
587.60Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP10.11Molar
Refractivity
162.45