EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:84453 - 3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoic acid

ChEBI IDCHEBI:84453
ChEBI Name3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoic acid
Stars
ASCII Name3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoic acid
DefinitionA 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoic acid in which the polyprenyl component is specified as heptaprenyl.
Last Modified2 April 2015
SubmitterAnne Morgat
DownloadsMolfile
FormulaC43H64O4
Net Charge0
Average Mass644.981
Monoisotopic Mass644.48046
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)CCC=C(C)C)c1O
InChIInChI=1S/C43H64O4/c1-32(2)16-10-17-33(3)18-11-19-34(4)20-12-21-35(5)22-13-23-36(6)24-14-25-37(7)26-15-27-38(8)28-29-39-30-40(43(45)46)31-41(47-9)42(39)44/h16,18,20,22,24,26,28,30-31,44H,10-15,17,19,21,23,25,27,29H2,1-9H3,(H,45,46)/b33-18+,34-20+,35-22+,36-24+,37-26+,38-28+
InChIKeyKYBJQEICWVEWIL-TUUMQRACSA-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-heptaprenylbenzoic acid (CHEBI:84453) is a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoic acid (CHEBI:84442)
3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoic acid (CHEBI:84453) is conjugate acid of 3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoate (CHEBI:84454)
Incoming Relation(s)
3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoate (CHEBI:84454) is conjugate base of 3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoic acid (CHEBI:84453)
IUPAC Name 
3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-4-hydroxy-5-methoxybenzoic acid
Manual XrefsDatabases
CPD-9904MetaCyc