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CHEBI:213151 - Necroxime B

ChEBI IDCHEBI:213151
ChEBI NameNecroxime B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC33H44N4O10
Net Charge0
Average Mass656.733
Monoisotopic Mass656.30574
SMILESCCCC(=O)N[C@@H](CCCCN)C(=O)O[C@@H]1C[C@H](CC=CNC(=O)C=CC=NOC)OC(=O)c2c(O)cccc2C=C[C@H](O)[C@@H]2O[C@@H]21
InChIInChI=1S/C33H44N4O10/c1-3-9-28(41)37-23(12-4-5-17-34)32(42)46-26-20-22(11-7-18-35-27(40)14-8-19-36-44-2)45-33(43)29-21(10-6-13-24(29)38)15-16-25(39)30-31(26)47-30/h6-8,10,13-16,18-19,22-23,25-26,30-31,38-39H,3-5,9,11-12,17,20,34H2,1-2H3,(H,35,40)(H,37,41)/t22-,23-,25-,26+,30-,31+/m0/s1
InChIKeyAUAUQABOROTJFK-TUXWIUFQSA-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 B (CHEBI:213151) 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-(butanoylamino)hexanoate