Structure database (LMSD)

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LM IDLMPR01070114
Common NameRhodopin
Systematic Name1,2-Dihydro-psi,psi-caroten-1-ol
Synonyms1-Hydroxylycopene; OH-Lycopene
Exact Mass
554.4488 (neutral)    Calculate m/z:
FormulaC40H58O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC40 isoprenoids (tetraterpenes) [PR0107]
LIPIDBANK IDVCA1032
PubChem CID5365880
KEGG IDC15870
CHEBI ID35331
InChIKeyCNYVJTJLUKKCGM-RGGGOQHISA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C40H58O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-17,19-21,23-30,41H,13,18,22,31-32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+
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SMILES
C(CC(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=C(/CC/C=C(\C)/C)\C)\C)/C)/C)/C
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms41Rings0Aromatic Rings0Rotatable Bonds17
 van der Waals
Molecular Volume
677.67Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP12.42Molar
Refractivity
187.57