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CHEBI:198287 - JBIR-95

ChEBI IDCHEBI:198287
ChEBI NameJBIR-95
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H55N7O13S
Net Charge0
Average Mass861.972
Monoisotopic Mass861.35786
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@H](CS(=O)(=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/C39H55N7O13S/c1-21(2)31(45-29(47)18-26-15-11-8-12-16-26)38(54)44-28(20-60(57,58)59)36(52)42-24(6)35(51)46-32(33(49)22(3)4)37(53)40-19-30(48)41-23(5)34(50)43-27(39(55)56)17-25-13-9-7-10-14-25/h7-16,21-24,27-28,31-33,49H,17-20H2,1-6H3,(H,40,53)(H,41,48)(H,42,52)(H,43,50)(H,44,54)(H,45,47)(H,46,51)(H,55,56)(H,57,58,59)/t23-,24+,27+,28-,31+,32-,33+/m1/s1
InChIKeyLDYZAOFAJYXPFY-LVIJEMCTSA-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-95 (CHEBI:198287) is a oligopeptide (CHEBI:25676)
IUPAC Name 
(2S)-2-[[(2R)-2-[[2-[[(2R,3S)-3-hydroxy-4-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoyl]amino]-3-sulopropanoyl]amino]propanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoic acid
Manual XrefsDatabases
78441876ChemSpider