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CHEBI:66077 - integracin B

ChEBI IDCHEBI:66077
ChEBI Nameintegracin B
Stars
DefinitionA benzoate ester obtained by the formal condensation of the hydroxy group of 5-(8-hydroxyundecyl)benzene-1,3-diol with 4,6-dihydroxy benzoic acid which is also substituted by a 8-hydroxyundecyl group at position 2. It is isolated from Cytonaema sp. and has anti-HIV-1 activity.
Last Modified2 October 2012
DownloadsMolfile
FormulaC35H54O7
Net Charge0
Average Mass586.810
Monoisotopic Mass586.38695
SMILESCCC[C@@H](O)CCCCCCCc1cc(O)cc(O)c1C(=O)O[C@H](CCC)CCCCCCCc1cc(O)cc(O)c1
InChIInChI=1S/C35H54O7/c1-3-15-28(36)19-13-9-6-8-12-18-27-23-31(39)25-33(40)34(27)35(41)42-32(16-4-2)20-14-10-5-7-11-17-26-21-29(37)24-30(38)22-26/h21-25,28,32,36-40H,3-20H2,1-2H3/t28-,32-/m1/s1
InChIKeyIKNYNBVDLOWJFN-AKGWNBJDSA-N
Species of MetaboliteComponentSourceComments
Cytonaema (mycobank:7899)
- DOI (10.1016/S0040-4039(02)00083-7) Strain: MF 6253
- DOI (10.1016/S0040-4039(02)00083-7) Strain: ATCC 74413
Roles Classification
Biological Roles:
HIV-1 integrase inhibitor  An inhibitor of HIV-1 integrase, an enzyme required for the integration of the genetic material of the retrovirus into the DNA of the infected cells.
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
integracin B (CHEBI:66077) has role HIV-1 integrase inhibitor (CHEBI:67268)
integracin B (CHEBI:66077) has role metabolite (CHEBI:25212)
integracin B (CHEBI:66077) is a benzoate ester (CHEBI:36054)
integracin B (CHEBI:66077) is a resorcinols (CHEBI:33572)
integracin B (CHEBI:66077) is a secondary alcohol (CHEBI:35681)
IUPAC Name 
(4R)-11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-[(8R)-8-hydroxyundecyl]benzoate
Registry NumbersSources
Reaxys:22818305Reaxys
Citations