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CHEBI:66077 - integracin B

Default Structure
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:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
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.
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