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CHEBI:200428 - Ascaulitoxin

ChEBI IDCHEBI:200428
ChEBI NameAscaulitoxin
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SubmitterMetaboLights
DownloadsMolfile
FormulaC14H27N3O10
Net Charge0
Average Mass397.381
Monoisotopic Mass397.16964
SMILESNC(CC(O)C(N)CC(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O)C(=O)O
InChIInChI=1S/C14H27N3O10/c15-4(7(19)2-5(16)13(23)24)1-6(14(25)26)17-12-11(22)10(21)9(20)8(3-18)27-12/h4-12,17-22H,1-3,15-16H2,(H,23,24)(H,25,26)/t4?,5?,6?,7?,8-,9-,10+,11-,12-/m1/s1
InChIKeyRETMXMAOYGZCRA-KVCVDMSMSA-N
Species of MetaboliteComponentSourceComments
Ascochyta caulina (ncbitaxon:565413) - DOI (10.1016/s0031-9422(97)01072-8)
Roles Classification
Chemical Roles:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Ascaulitoxin (CHEBI:200428) is a glyco-amino acid (CHEBI:35258)
IUPAC Name 
2,5-diamino-4-hydroxy-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]octanedioic acid
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