CHEBI:68117 - JBIR-96

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name JBIR-96
ChEBI ID CHEBI:68117
Definition A natural product found in Streptomyces sp. RI051-SDHV6.
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C27H39N5O11S
Net Charge 0
Average Mass 641.69000
Monoisotopic Mass 641.23668
InChI InChI=1S/C27H39N5O11S/c1-14(2)21(30-19(34)12-17-8-6-5-7-9-17)26(38)29-18(13-44(40,41)42)24(36)32-23-16(4)43-20(35)10-11-28-25(37)22(15(3)33)31-27(23)39/h5-9,14-16,18,21-23,33H,10-13H2,1-4H3,(H,28,37)(H,29,38)(H,30,34)(H,31,39)(H,32,36)(H,40,41,42)/t15-,16+,18+,21-,22+,23-/m0/s1
InChIKey IGQWJTOITVEYBJ-GMYCQRIPSA-N
SMILES [H][C@@]1(NC(=O)[C@@H](NC(=O)[C@@H](CS(O)(=O)=O)NC(=O)[C@@H](NC(=O)Cc2ccccc2)C(C)C)[C@@H](C)OC(=O)CCNC1=O)[C@H](C)O
Metabolite of Species Details
Streptomyces sp.cies RI051-SDHV6 (NCBI:txid867680) Found in mycelium (BTO:0001436). The mycelial cake was extracted with 80% aqueous acetone See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing JBIR-96 (CHEBI:68117) is a peptide (CHEBI:16670)
Citation Waiting for Citations Type Source
21491925 PubMed citation Europe PMC
Last Modified
08 October 2014
General Comment
2014-10-17 Suggested Classification: ISA:peptide(CHEBI:16670); ISA:N-acyl-amino acid(CHEBI:51569); ISA:amino acid amide(CHEBI:22475); ISA:acetamides(CHEBI:22160); ISA:aralkylamine(CHEBI:18000); ISA:fatty amide(CHEBI:29348); ISA:alkanesulfonic acid(CHEBI:47901); ISA:organosulfonic acid(CHEBI:33551); ISA:sulfone(CHEBI:35850); ISA:amino alcohol(CHEBI:22478); ISA:lactone(CHEBI:25000); ISA:carboxamide(CHEBI:37622); ISA:secondary alcohol(CHEBI:35681); ISA:carboxylic ester(CHEBI:33308); ISA:lactam(CHEBI:24995); ISA:organonitrogen compound(CHEBI:35352); ISA:monocarboxylic acid(CHEBI:25384); ISA:ether(CHEBI:25698); ISA:carboxylic acid(CHEBI:33575); ISA:carbonyl compound(CHEBI:36586);