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CHEBI:223265 - Pacifibactin

ChEBI IDCHEBI:223265
ChEBI NamePacifibactin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC35H60N12O18
Net Charge0
Average Mass936.931
Monoisotopic Mass936.41485
SMILESCC(=O)N(O)CCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)[C@@H](CCCCN=C(N)N)NC(=O)[C@@H](NC(=O)CC(O)C(C)N)[C@H](O)C(=O)O)[C@@H](O)C(=O)O)C(=O)N[C@@H]1CCCN(O)C1=O
InChIInChI=1S/C35H60N12O18/c1-15(36)21(50)13-22(51)44-23(25(52)33(60)61)30(57)41-17(7-3-4-10-39-35(37)38)28(55)45-24(26(53)34(62)63)31(58)43-20(14-48)29(56)40-18(8-5-11-46(64)16(2)49)27(54)42-19-9-6-12-47(65)32(19)59/h15,17-21,23-26,48,50,52-53,64-65H,3-14,36H2,1-2H3,(H,40,56)(H,41,57)(H,42,54)(H,43,58)(H,44,51)(H,45,55)(H,60,61)(H,62,63)(H4,37,38,39)/t15?,17-,18+,19-,20+,21?,23+,24-,25+,26-/m1/s1
InChIKeyDRKCOUTVBQFDMD-XRTXDQJLSA-N
Species of MetaboliteComponentSourceComments
Isoalcanivorax pacificus (ncbitaxon:1306787) - PubMed (30869895)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Pacifibactin (CHEBI:223265) is a peptide (CHEBI:16670)
IUPAC Name 
(2S,3S)-4-[[(2R)-1-[[(2R,3R)-1-[[(2S)-1-[[(2S)-5-[acetyl(hydroxy)amino]-1-[[(3R)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-3-hydroxy-1-oxopropan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-3-[(4-amino-3-hydroxypentanoyl)amino]-2-hydroxy-4-oxobutanoic acid