Structure database (LMSD)

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LM IDLMPR01070255
Common Namecis-Phytoene
Systematic Name-
Synonyms-
Exact Mass
544.5008 (neutral)    Calculate m/z:
FormulaC40H64
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC40 isoprenoids (tetraterpenes) [PR0107]
PubChem CID9963391
KEGG IDC05421
CHEBI ID27787
InChIKeyYVLPJIGOMTXXLP-BHLJUDRVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C40H64/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/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11-,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/CC/C(/C)=C/C=C\C=C(/C)\CC/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 Bonds20
 van der Waals
Molecular Volume
676.80Topological Polar
Surface Area
0.00Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
0
 logP13.83Molar
Refractivity
185.95