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CHEBI:213147 - Necroxime A

ChEBI IDCHEBI:213147
ChEBI NameNecroxime A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H44N4O11
Net Charge0
Average Mass672.732
Monoisotopic Mass672.30066
SMILESCON=CC=CC(=O)NC=CC[C@H]1C[C@@H](OC(=O)[C@H](CCCCN)NC(=O)C[C@@H](C)O)[C@H]2O[C@H]2[C@@H](O)C=Cc2cccc(O)c2C(=O)O1
InChIInChI=1S/C33H44N4O11/c1-20(38)18-28(42)37-23(10-3-4-15-34)32(43)47-26-19-22(9-6-16-35-27(41)12-7-17-36-45-2)46-33(44)29-21(8-5-11-24(29)39)13-14-25(40)30-31(26)48-30/h5-8,11-14,16-17,20,22-23,25-26,30-31,38-40H,3-4,9-10,15,18-19,34H2,1-2H3,(H,35,41)(H,37,42)/t20-,22+,23+,25+,26-,30+,31-/m1/s1
InChIKeyDCGOFMMAYQGADN-RKCJKIKXSA-N
Species of MetaboliteComponentSourceComments
Burkholderia (ncbitaxon:32008) - PubMed (32040253)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Necroxime A (CHEBI:213147) is a N-acyl-amino acid (CHEBI:51569)
IUPAC Name 
[(4S,5S,7R,8R,10S)-4,14-dihydroxy-10-[3-(4-methoxyiminobut-2-enoylamino)prop-2-enyl]-12-oxo-6,11-dioxatricyclo[11.4.0.05,7]heptadeca-1(13),2,14,16-tetraen-8-yl] (2S)-6-amino-2-[[(3R)-3-hydroxybutanoyl]amino]hexanoate