EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:84455 - 3-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoic acid

ChEBI IDCHEBI:84455
ChEBI Name3-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoic acid
Stars
ASCII Name3-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoic acid
DefinitionA 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoic acid in which the polyprenyl component is specified as octaprenyl.
Last Modified2 April 2015
SubmitterAnne Morgat
DownloadsMolfile
FormulaC48H72O4
Net Charge0
Average Mass713.100
Monoisotopic Mass712.54306
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)CCC=C(C)C)c1O
InChIInChI=1S/C48H72O4/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48(50)51)35-46(52-10)47(44)49/h18,20,22,24,26,28,30,32,34-35,49H,11-17,19,21,23,25,27,29,31,33H2,1-10H3,(H,50,51)/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+
InChIKeyDZWHYPVPTJPQQX-MYCGWMCTSA-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-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoic acid (CHEBI:84455) is a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoic acid (CHEBI:84442)
3-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoic acid (CHEBI:84455) is conjugate acid of 3-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoate (CHEBI:84456)
Incoming Relation(s)
3-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoate (CHEBI:84456) is conjugate base of 3-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoic acid (CHEBI:84455)
IUPAC Name 
4-hydroxy-3-methoxy-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
Synonym  Source
3-all-trans-octaprenyl-4-hydroxy-5-methoxybenzoic acidSUBMITTER
Manual XrefsDatabases
CPD-9899MetaCyc