Structure database (LMSD)

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LM IDLMPR02010045
Common Name-
Systematic Name3-Hexaprenyl-4-hydroxybenzoic acid
Synonyms-
Exact Mass
546.4073 (neutral)    Calculate m/z:
FormulaC37H54O3
CategoryPrenol Lipids [PR]
Main ClassQuinones and hydroquinones [PR02]
Sub ClassUbiquinones [PR0201]
PubChem CID11954011
KEGG IDC13425
HMDB IDHMDB0006816
CHEBI ID31116
InChIKeyLKMQQQABIGIHGL-LAAQXVIISA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C37H54O3/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-22-33(7)23-24-34-27-35(37(39)40)25-26-36(34)38/h13,15,17,19,21,23,25-27,38H,8-12,14,16,18,20,22,24H2,1-7H3,(H,39,40)/b29-15+,30-17+,31-19+,32-21+,33-23+
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SMILES
OC(=O)C1C=C(C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/C)\C)\C)\C)\C)\C)\C)C(O)=CC=1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms40Rings1Aromatic Rings1Rotatable Bonds18
 van der Waals
Molecular Volume
625.37Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP11.23Molar
Refractivity
173.16