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CHEBI:221358 - Megapolibactin Acyc

ChEBI IDCHEBI:221358
ChEBI NameMegapolibactin Acyc
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H61N11O18
Net Charge0
Average Mass935.943
Monoisotopic Mass935.41960
SMILESCCCCCCC[C@@H](O)CC(=O)NCC(=O)N[C@@H](C(=O)N[C@H]1COC(=O)[C@@H](CCC[N+]([O-])=NO)NC(=O)[C@H](C)NC(=O)[C@@H](CCC[N+]([O-])=NO)NC(=O)[C@@H]([C@@H](C)O)NC1=O)[C@@H](O)C(=O)O
InChIInChI=1S/C36H61N11O18/c1-4-5-6-7-8-11-21(49)16-25(50)37-17-26(51)42-28(29(52)35(58)59)34(57)41-24-18-65-36(60)23(13-10-15-47(64)45-62)40-30(53)19(2)38-31(54)22(12-9-14-46(63)44-61)39-33(56)27(20(3)48)43-32(24)55/h19-24,27-29,48-49,52,61-62H,4-18H2,1-3H3,(H,37,50)(H,38,54)(H,39,56)(H,40,53)(H,41,57)(H,42,51)(H,43,55)(H,58,59)/t19-,20+,21+,22+,23+,24-,27+,28+,29+/m0/s1
InChIKeyKGDZOMCKCJGCOA-HRUAGVTDSA-N
Species of MetaboliteComponentSourceComments
Paraburkholderia megapolitana (ncbitaxon:420953) - PubMed (31276269)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Megapolibactin Acyc (CHEBI:221358) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
3-[(3R,6S,9R,12R,15S)-15-[[(2R,3R)-3-carboxy-3-hydroxy-2-[[2-[[(3R)-3-hydroxydecanoyl]amino]acetyl]amino]propanoyl]amino]-12-[(1R)-1-hydroxyethyl]-3-[3-[hydroxyimino(oxido)azaniumyl]propyl]-6-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-9-yl]propyl-hydroxyimino-oxidoazanium