Structure database (LMSD)

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LM IDLMPR0103330004
Common NameHemigossypol
Systematic Name-
Synonyms-
Exact Mass
260.1049 (neutral)    Calculate m/z:
FormulaC15H16O4
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Cadinane sesquiterpenoids [PR010333]
PubChem CID115300
KEGG IDC09680
CHEBI ID5654
InChIKeyWWHRTLINNBKCGL-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C15H16O4/c1-7(2)12-9-4-8(3)5-11(17)13(9)10(6-16)14(18)15(12)19/h4-7,17-19H,1-3H3
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SMILES
C12C=C(C=C(O)C=1C(C=O)=C(C(O)=C2C(C)C)O)C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms19Rings2Aromatic Rings2Rotatable Bonds2
 van der Waals
Molecular Volume
240.86Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP3.20Molar
Refractivity
73.16