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CHEBI:223272 - Pacifibactin-Ser

ChEBI IDCHEBI:223272
ChEBI NamePacifibactin-Ser
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC35H60N12O19
Net Charge0
Average Mass952.930
Monoisotopic Mass952.40977
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(N)CO)[C@H](O)C(=O)O)[C@@H](O)C(=O)O)C(=O)N[C@@H]1CCCN(O)C1=O
InChIInChI=1S/C35H60N12O19/c1-15(50)46(65)10-4-7-18(27(55)42-19-8-5-11-47(66)32(19)60)40-29(57)20(14-49)43-31(59)24(26(54)34(63)64)45-28(56)17(6-2-3-9-39-35(37)38)41-30(58)23(25(53)33(61)62)44-22(52)12-21(51)16(36)13-48/h16-21,23-26,48-49,51,53-54,65-66H,2-14,36H2,1H3,(H,40,57)(H,41,58)(H,42,55)(H,43,59)(H,44,52)(H,45,56)(H,61,62)(H,63,64)(H4,37,38,39)/t16?,17-,18+,19-,20+,21?,23+,24-,25+,26-/m1/s1
InChIKeyBPKHFWAZNXGZTD-JEMXYWLDSA-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-Ser (CHEBI:223272) 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-3,5-dihydroxypentanoyl)amino]-2-hydroxy-4-oxobutanoic acid