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CHEBI:87031 - flexirubin

ChEBI IDCHEBI:87031
ChEBI Nameflexirubin
Stars
DefinitionThe parent member of the class of flexirubins obtained by formal condensation of the carboxy group of 17-(4-hydroxy-3-methylphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoic acid with one of the phenolic hydroxy groups of 2-dodecyl-5-methyl resorcinol.
Last Modified21 July 2015
SubmitterSteve
DownloadsMolfile
FormulaC43H54O4
Net Charge0
Average Mass634.901
Monoisotopic Mass634.40221
SMILES[H]C(C(=O)Oc1cc(C)cc(O)c1CCCCCCCCCCCC)=C([H])C([H])=C([H])C([H])=C([H])C([H])=C([H])C([H])=C([H])C([H])=C([H])C([H])=C([H])C([H])=C([H])c1ccc(O)c(C)c1
InChIInChI=1S/C43H54O4/c1-4-5-6-7-8-9-17-20-23-26-29-39-41(45)33-36(2)34-42(39)47-43(46)30-27-24-21-18-15-13-11-10-12-14-16-19-22-25-28-38-31-32-40(44)37(3)35-38/h10-16,18-19,21-22,24-25,27-28,30-35,44-45H,4-9,17,20,23,26,29H2,1-3H3
InChIKeyGFNJWVBJKYYUIN-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Flexibacter elegans (ncbitaxon:997) - PubMed (4217145)
Roles Classification
Biological Roles:
bacterial metabolite  Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
biological pigment  An endogenous molecular entity that results in a colour of an organism as the consequence of the selective absorption of light.
ChEBI Ontology
Outgoing Relation(s)
flexirubin (CHEBI:87031) is a flexirubins (CHEBI:87032)
IUPAC Name 
2-dodecyl-3-hydroxy-5-methylphenyl 17-(4-hydroxy-3-methylphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoate
Registry NumbersSources
Reaxys:3026434Reaxys
CAS:54363-90-5ChemIDplus
Citations