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CHEBI:84451 - 3,4-dihydroxy-5-all-trans-octaprenylbenzoic acid

ChEBI IDCHEBI:84451
ChEBI Name3,4-dihydroxy-5-all-trans-octaprenylbenzoic acid
Stars
ASCII Name3,4-dihydroxy-5-all-trans-octaprenylbenzoic acid
DefinitionA dihydroxybenzoic acid where the hydroxy groups are at the 4- and 5-positions together with a octaprenyl group at the 3-position.
Last Modified2 April 2015
SubmitterAnne Morgat
DownloadsMolfile
FormulaC47H70O4
Net Charge0
Average Mass699.073
Monoisotopic Mass698.52741
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(C(=O)O)cc(O)c1O
InChIInChI=1S/C47H70O4/c1-35(2)17-10-18-36(3)19-11-20-37(4)21-12-22-38(5)23-13-24-39(6)25-14-26-40(7)27-15-28-41(8)29-16-30-42(9)31-32-43-33-44(47(50)51)34-45(48)46(43)49/h17,19,21,23,25,27,29,31,33-34,48-49H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,50,51)/b36-19+,37-21+,38-23+,39-25+,40-27+,41-29+,42-31+
InChIKeyZTGCMYPRIIAXFD-LHSBZCSKSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
3,4-dihydroxy-5-all-trans-octaprenylbenzoic acid (CHEBI:84451) is a dihydroxybenzoic acid (CHEBI:23778)
3,4-dihydroxy-5-all-trans-octaprenylbenzoic acid (CHEBI:84451) is conjugate acid of 3,4-dihydroxy-5-all-trans-octaprenylbenzoate (CHEBI:84452)
Incoming Relation(s)
3,4-dihydroxy-5-all-trans-octaprenylbenzoate (CHEBI:84452) is conjugate base of 3,4-dihydroxy-5-all-trans-octaprenylbenzoic acid (CHEBI:84451)
IUPAC Name 
3,4-dihydroxy-5-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzoic acid
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