CHEBI:223279 - Pacifibactin-Gly

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Pacifibactin-Gly
ChEBI ID CHEBI:223279
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information ZINC000085646088
Download Molfile XML SDF
Formula C34H58N12O18
Net Charge 0
Average Mass 922.904
Monoisotopic Mass 922.39920
InChI InChI=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
InChIKey HTCGVACUWJSVRF-RIYLTTBJSA-N
SMILES O=C1N(O)CCC[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CC(O)CN)[C@H](O)C(=O)O)CCCCN=C(N)N)[C@@H](O)C(=O)O)CO)CCCN(O)C(=O)C
Metabolite of Species Details
Isoalcanivorax pacificus (NCBI:txid1306787) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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