Structure database (LMSD)

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LM IDLMPR01070139
Common Name3',4'-Dihydrorhodovibrin
Systematic Name-
Synonyms-
Exact Mass
586.4750 (neutral)    Calculate m/z:
FormulaC41H62O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC40 isoprenoids (tetraterpenes) [PR0107]
LIPIDBANK IDVCA1057
PubChem CID16061257
KEGG IDC15887
CHEBI ID80153
InChIKeyHZZSQEYTDMZTNV-LPPVHDQUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C41H62O2/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/h12-17,20-29,42H,18-19,30-33H2,1-11H3/b13-12+,22-14+,23-15+,26-16+,27-17+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+
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SMILES
CC(C)(O)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(C)(OC)C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms43Rings0Aromatic Rings0Rotatable Bonds19
 van der Waals
Molecular Volume
706.40Topological Polar
Surface Area
29.46Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP12.55Molar
Refractivity
194.35