EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:84454 - 3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoate

ChEBI IDCHEBI:84454
ChEBI Name3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoate
Stars
ASCII Name3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoate
DefinitionA 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate in which the polyprenyl component is specified as heptaprenyl.
Last Modified25 September 2024
SubmitterAnne Morgat
DownloadsMolfile
FormulaC43H63O4
Net Charge-1
Average Mass643.973
Monoisotopic Mass643.47318
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)/p-1/b33-18+,34-20+,35-22+,36-24+,37-26+,38-28+
InChIKeyKYBJQEICWVEWIL-TUUMQRACSA-M
ChEBI Ontology
Outgoing Relation(s)
3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoate (CHEBI:84454) is a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate (CHEBI:84443)
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)
Incoming Relation(s)
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)
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-methoxybenzoate
Synonym  Source
3-heptaprenyl-4-hydroxy-5-methoxybenzoateSUBMITTER
UniProt Name  Source
4-hydroxy-3-methoxy-5-(all-trans-heptaprenyl)benzoateUniProt
Manual XrefsDatabases
CPD-9904MetaCyc