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CHEBI:213078 - Juanlimycin A

ChEBI IDCHEBI:213078
ChEBI NameJuanlimycin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H40N4O12
Net Charge0
Average Mass840.842
Monoisotopic Mass840.26427
SMILESC/C1=C\C[C@H](O)c2cc(O)cc3c2[C@@](Nc2ccccc2C(=O)O)(C(=O)/C=C/C(C)=C/C[C@H](O)c2cc(O)cc4c2[C@](Nc2ccccc2C(=O)O)(C(=O)C=C1)C(=O)N4)C(=O)N3
InChIInChI=1S/C46H40N4O12/c1-23-11-15-35(53)29-19-25(51)21-33-39(29)46(44(62)48-33,50-32-10-6-4-8-28(32)42(59)60)38(56)18-14-24(2)12-16-36(54)30-20-26(52)22-34-40(30)45(43(61)47-34,37(55)17-13-23)49-31-9-5-3-7-27(31)41(57)58/h3-14,17-22,35-36,49-54H,15-16H2,1-2H3,(H,47,61)(H,48,62)(H,57,58)(H,59,60)/b17-13+,18-14?,23-11+,24-12+/t35-,36-,45-,46+/m0/s1
InChIKeyHIFWMBFGGRILDI-PJQIOJTBSA-N
Species of MetaboliteComponentSourceComments
Streptomycesspecies LC6 (ncbitaxon:1245506) - PubMed (24797062)
Roles Classification
Chemical Roles:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Juanlimycin A (CHEBI:213078) is a aminobenzoic acid (CHEBI:22495)
IUPAC Name 
2-[[(2S,4E,9S,17S,19E,21E,24R)-24-(2-carboxyanilino)-2,14,17,29-tetrahydroxy-5,20-dimethyl-8,10,23,25-tetraoxo-11,26-diazapentacyclo[22.6.1.19,12.027,31.016,32]dotriaconta-1(31),4,6,12,14,16(32),19,21,27,29-decaen-9-yl]amino]benzoic acid