Structure database (LMSD)

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LM IDLMPR01070137
Common NameHydroxyspirilloxanthin
Systematic Name1'-Methoxy-3,4,3',4'-tetradehydro-1,2,1',2'-tetrahydro-psi,psi-caroten-1-ol
SynonymsOH-Spirilloxanthin; Monomethylated spirilloxanthin
Exact Mass
582.4437 (neutral)    Calculate m/z:
FormulaC41H58O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC40 isoprenoids (tetraterpenes) [PR0107]
LIPIDBANK IDVCA1055
PubChem CID5366504
KEGG IDC15879
CHEBI ID80150
InChIKeySSZVJOJPPUPCBF-JARCNSDHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C41H58O2/c1-34(22-14-24-36(3)26-16-28-38(5)30-18-32-40(7,8)42)20-12-13-21-35(2)23-15-25-37(4)27-17-29-39(6)31-19-33-41(9,10)43-11/h12-31,42H,32-33H2,1-11H3/b13-12+,22-14+,23-15+,26-16+,27-17+,30-18+,31-19+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+
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SMILES
CC(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=C(\C)/C=C/C=C(\C)/C=C/CC(C)(OC)C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms43Rings0Aromatic Rings0Rotatable Bonds17
 van der Waals
Molecular Volume
701.12Topological Polar
Surface Area
29.46Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP12.11Molar
Refractivity
194.17