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CHEBI:221654 - JBIR-84

ChEBI IDCHEBI:221654
ChEBI NameJBIR-84
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H39N11O8S2
Net Charge0
Average Mass829.922
Monoisotopic Mass829.24245
SMILESC=C(NC(=O)c1ccc2c(n1)-c1nc(oc1C)C(C)NC(=O)c1csc(n1)C(C)NC(=O)c1nc(oc1C)C(C)NC(=O)C(C(C)C)NC(=O)c1csc-2n1)C(N)=O
InChIInChI=1S/C37H39N11O8S2/c1-13(2)24-32(53)41-16(5)35-48-26(19(8)56-35)33(54)42-17(6)36-44-22(11-57-36)30(51)40-15(4)34-47-25(18(7)55-34)27-20(37-45-23(12-58-37)31(52)46-24)9-10-21(43-27)29(50)39-14(3)28(38)49/h9-13,15-17,24H,3H2,1-2,4-8H3,(H2,38,49)(H,39,50)(H,40,51)(H,41,53)(H,42,54)(H,46,52)
InChIKeyLPJXXPVIXZIWMU-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (20551986)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
JBIR-84 (CHEBI:221654) is a aromatic carboxylic acid (CHEBI:33859)
JBIR-84 (CHEBI:221654) is a pyridinemonocarboxylic acid (CHEBI:26420)
IUPAC Name 
N-(3-amino-3-oxoprop-1-en-2-yl)-9,12,19,23,26-pentamethyl-14,21,28,31-tetraoxo-29-propan-2-yl-10,24-dioxa-17,34-dithia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaene-5-carboxamide