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CHEBI:50776 - 3-decaprenyl-4-hydroxy-5-methoxybenzoic acid

ChEBI IDCHEBI:50776
ChEBI Name3-decaprenyl-4-hydroxy-5-methoxybenzoic acid
Stars
DefinitionA monohydroxybenzoic acid that is 4-hydroxybenzoic acid in which the hydrogens at positions 3 and 5 are substituted by a methoxy and a decaprenyl group.
Last Modified10 March 2014
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC58H88O4
Net Charge0
Average Mass849.338
Monoisotopic Mass848.66826
SMILESCOc1cc(C(=O)O)cc(C/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)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c1O
InChIInChI=1S/C58H88O4/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58(60)61)43-56(62-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3,(H,60,61)/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+
InChIKeyWCQCNOIKXGNDLX-RDSVHMIISA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
3-decaprenyl-4-hydroxy-5-methoxybenzoic acid (CHEBI:50776) has functional parent 3-decaprenyl-4,5-dihydroxybenzoic acid (CHEBI:50775)
3-decaprenyl-4-hydroxy-5-methoxybenzoic acid (CHEBI:50776) has role human metabolite (CHEBI:77746)
3-decaprenyl-4-hydroxy-5-methoxybenzoic acid (CHEBI:50776) is a methoxybenzoic acid (CHEBI:25238)
3-decaprenyl-4-hydroxy-5-methoxybenzoic acid (CHEBI:50776) is a monohydroxybenzoic acid (CHEBI:25389)
3-decaprenyl-4-hydroxy-5-methoxybenzoic acid (CHEBI:50776) is a phenols (CHEBI:33853)
3-decaprenyl-4-hydroxy-5-methoxybenzoic acid (CHEBI:50776) is conjugate acid of 3-decaprenyl-4-hydroxy-5-methoxybenzoate (CHEBI:62796)
Incoming Relation(s)
3-decaprenyl-4-hydroxy-5-methoxybenzoate (CHEBI:62796) is conjugate base of 3-decaprenyl-4-hydroxy-5-methoxybenzoic acid (CHEBI:50776)
IUPAC Name 
3-[(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-hydroxy-5-methoxybenzoic acid
Synonyms  Source
4-hydroxy-3-methoxy-5-decaprenylbenzoic acidChEBI
all-trans-3-decaprenyl-4-hydroxy-5-methoxybenzoic acidChEBI
all-trans-4-hydroxy-3-methoxy-5-decaprenylbenzoic acidChEBI
Manual XrefsDatabases
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