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CHEBI:218772 - Ochrobactin B

ChEBI IDCHEBI:218772
ChEBI NameOchrobactin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H62N4O13
Net Charge0
Average Mass758.907
Monoisotopic Mass758.43134
SMILESCCCCCCC/C=C/C(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(=O)CCCCCCC)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C36H62N4O13/c1-3-5-7-9-10-12-14-22-32(44)40(53)24-18-16-20-28(34(47)48)38-30(42)26-36(51,35(49)50)25-29(41)37-27(33(45)46)19-15-17-23-39(52)31(43)21-13-11-8-6-4-2/h14,22,27-28,51-53H,3-13,15-21,23-26H2,1-2H3,(H,37,41)(H,38,42)(H,45,46)(H,47,48)(H,49,50)/b22-14+/t27-,28-,36?/m0/s1
InChIKeyKZEACDXUQDXNBD-DSWUTSPRSA-N
Species of MetaboliteComponentSourceComments
Ochrobactrumspecies SP18 (ncbitaxon:223963) - PubMed (16791646)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Ochrobactin B (CHEBI:218772) is a N-acyl-amino acid (CHEBI:51569)
IUPAC Name 
2-[2-[[(1S)-1-carboxy-5-[[(E)-dec-2-enoyl]-hydroxyamino]pentyl]amino]-2-oxoethyl]-4-[[(1S)-1-carboxy-5-[hydroxy(octanoyl)amino]pentyl]amino]-2-hydroxy-4-oxobutanoic acid