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CHEBI:215156 - Arylomycin B3

ChEBI IDCHEBI:215156
ChEBI NameArylomycin B3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H59N7O13
Net Charge0
Average Mass869.970
Monoisotopic Mass869.41708
SMILESCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)C1C(=O)N[C@@H](C)C(=O)NC(C(=O)O)Cc2cc(c(O)c([N+](=O)[O-])c2)-c2cc1ccc2O
InChIInChI=1S/C42H59N7O13/c1-6-7-8-9-10-11-12-13-14-15-34(52)47(4)32(23-50)40(57)44-24(2)38(55)43-22-35(53)48(5)36-27-16-17-33(51)28(21-27)29-18-26(20-31(37(29)54)49(61)62)19-30(42(59)60)46-39(56)25(3)45-41(36)58/h16-18,20-21,24-25,30,32,36,50-51,54H,6-15,19,22-23H2,1-5H3,(H,43,55)(H,44,57)(H,45,58)(H,46,56)(H,59,60)/t24-,25+,30?,32-,36?/m1/s1
InChIKeyNQHWUHBWYUGMIC-LTQNGAKSSA-N
Species of MetaboliteComponentSourceComments
Streptomycesspecies Tue 6075 (ncbitaxon:1661694) - PubMed (12195962)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Arylomycin B3 (CHEBI:215156) is a oligopeptide (CHEBI:25676)
IUPAC Name 
(11S)-14-[[2-[[(2R)-2-[[(2R)-2-[dodecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-11-methyl-4-nitro-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
Manual XrefsDatabases
78441525ChemSpider