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CHEBI:203215 - JBIR-78

Default Structure
ChEBI IDCHEBI:203215
ChEBI NameJBIR-78
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H55N7O12
Net Charge0
Average Mass825.917
Monoisotopic Mass825.39087
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](O)C(C)C
InChIInChI=1S/C40H55N7O12/c1-21(2)32(46-29(48)18-26-15-11-8-12-16-26)39(57)44-27(19-31(50)51)37(55)43-24(6)36(54)47-33(34(52)22(3)4)38(56)41-20-30(49)42-23(5)35(53)45-28(40(58)59)17-25-13-9-7-10-14-25/h7-16,21-24,27-28,32-34,52H,17-20H2,1-6H3,(H,41,56)(H,42,49)(H,43,55)(H,44,57)(H,45,53)(H,46,48)(H,47,54)(H,50,51)(H,58,59)/t23-,24+,27-,28+,32+,33-,34+/m1/s1
InChIKeyAYHQEXAHORNEMG-CGBMOQSMSA-N
Species of MetaboliteComponentSourceComments
Kibdelosporangiumspecies AK-AA56 (ncbitaxon:1962669) - PubMed (22264203)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
JBIR-78 (CHEBI:203215) is a oligopeptide (CHEBI:25676)
IUPAC Name 
(3R)-4-[[(2S)-1-[[(2R,3S)-1-[[2-[[(2R)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[(2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoyl]amino]-4-oxobutanoic acid
Manual XrefsDatabases
28530120ChemSpider