Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR01070256
Common Namezeta-Carotene
Systematic Name-
Synonyms-
Exact Mass
540.4695 (neutral)    Calculate m/z:
FormulaC40H60
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC40 isoprenoids (tetraterpenes) [PR0107]
PubChem CID5280788
KEGG IDC05430
HMDB IDHMDB0036927
CHEBI ID28068
InChIKeyBIWLELKAFXRPDE-WTXAYMOSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
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SMILES
C/C(/C)=C/CC/C(/C)=C/CC/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms40Rings0Aromatic Rings0Rotatable Bonds18
 van der Waals
Molecular Volume
671.52Topological Polar
Surface Area
0.00Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
0
 logP13.39Molar
Refractivity
185.76