Structure database (LMSD)

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LM IDLMPR02010034
Common Name3-decaprenyl-4,5-dihydroxybenzoic acid
Systematic Name3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-
decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-4,5-
dihydroxybenzoic acid
Synonyms-
Exact Mass
834.6526 (neutral)    Calculate m/z:
FormulaC57H86O4
CategoryPrenol Lipids [PR]
Main ClassQuinones and hydroquinones [PR02]
Sub ClassUbiquinones [PR0201]
PubChem CID25010746
HMDB IDHMDB0060249
CHEBI ID50775
InChIKeyHGWUGDIATLOPBN-BHZQGFRMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C57H86O4/c1-43(2)21-12-22-44(3)23-13-24-45(4)25-14-26-46(5)27-15-28-47(
6)29-16-30-48(7)31-17-32-49(8)33-18-34-50(9)35-19-36-51(10)37-20-38-52(11)39-40-
53-41-54(57(60)61)42-55(58)56(53)59/h21,23,25,27,29,31,33,35,37,39,41-42,58-59H,
12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,60,61)/b44-23+,45-25+,46-27+,47-
29+,48-31+,49-33+,50-35+,51-37+,52-39+
SMILESC1C(C(=O)O)=CC(O)=C(O)C=1C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/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)\C)\C)\C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms61Rings1Aromatic Rings1Rotatable Bonds30
 van der Waals
Molecular Volume
969.60Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP17.84Molar
Refractivity
266.78