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CHEBI:212407 - Arylomycin B1

ChEBI IDCHEBI:212407
ChEBI NameArylomycin B1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC41H57N7O13
Net Charge0
Average Mass855.943
Monoisotopic Mass855.40143
SMILESCC(C)CCCCCCCC(=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/C41H57N7O13/c1-22(2)12-10-8-7-9-11-13-33(51)46(5)31(21-49)39(56)43-23(3)37(54)42-20-34(52)47(6)35-26-14-15-32(50)27(19-26)28-16-25(18-30(36(28)53)48(60)61)17-29(41(58)59)45-38(55)24(4)44-40(35)57/h14-16,18-19,22-24,29,31,35,49-50,53H,7-13,17,20-21H2,1-6H3,(H,42,54)(H,43,56)(H,44,57)(H,45,55)(H,58,59)/t23-,24+,29?,31-,35?/m1/s1
InChIKeyTXSLSLUAOWKEOP-VYNVUORTSA-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 B1 (CHEBI:212407) is a oligopeptide (CHEBI:25676)
IUPAC Name 
(11S)-3,18-dihydroxy-14-[[2-[[(2R)-2-[[(2R)-3-hydroxy-2-[methyl(9-methyldecanoyl)amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-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
78441115ChemSpider