Structure database (LMSD)

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LM IDLMPR01070140
Common Name3,4,3',4'-Tetrahydrospirilloxanthin
Systematic Name-
Synonyms-
Exact Mass
600.4906 (neutral)    Calculate m/z:
FormulaC42H64O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC40 isoprenoids (tetraterpenes) [PR0107]
LIPIDBANK IDVCA1058
PubChem CID5366411
KEGG IDC15888
CHEBI ID80154
InChIKeyLCTIOHZQWXQPIB-VYCPWLLESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C42H64O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-18,21-30H,19-20,31-34H2,1-12H3/b14-13+,23-15+,24-16+,27-17+,28-18+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+
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SMILES
CC(OC)(C)CCC/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)/CCCC(OC)(C)C
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms44Rings0Aromatic Rings0Rotatable Bonds20
 van der Waals
Molecular Volume
723.70Topological Polar
Surface Area
18.46Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP13.21Molar
Refractivity
199.14