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CHEBI:223279 - Pacifibactin-Gly

ChEBI IDCHEBI:223279
ChEBI NamePacifibactin-Gly
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H58N12O18
Net Charge0
Average Mass922.904
Monoisotopic Mass922.39920
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)CN)[C@H](O)C(=O)O)[C@@H](O)C(=O)O)C(=O)N[C@@H]1CCCN(O)C1=O
InChIInChI=1S/C34H58N12O18/c1-15(48)45(63)10-4-7-18(26(53)41-19-8-5-11-46(64)31(19)58)39-28(55)20(14-47)42-30(57)23(25(52)33(61)62)44-27(54)17(6-2-3-9-38-34(36)37)40-29(56)22(24(51)32(59)60)43-21(50)12-16(49)13-35/h16-20,22-25,47,49,51-52,63-64H,2-14,35H2,1H3,(H,39,55)(H,40,56)(H,41,53)(H,42,57)(H,43,50)(H,44,54)(H,59,60)(H,61,62)(H4,36,37,38)/t16?,17-,18+,19-,20+,22+,23-,24+,25-/m1/s1
InChIKeyHTCGVACUWJSVRF-RIYLTTBJSA-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-Gly (CHEBI:223279) 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-hydroxybutanoyl)amino]-2-hydroxy-4-oxobutanoic acid