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CHEBI:223906 - Herbicidin A

ChEBI IDCHEBI:223906
ChEBI NameHerbicidin A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC23H29N5O11
Net Charge0
Average Mass551.509
Monoisotopic Mass551.18636
SMILESC/C=C(\CO)C(=O)O[C@H]1[C@H](O)[C@@H](C(=O)OC)O[C@@H]2C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@@H](OC)[C@@H]3O[C@@]21O
InChIInChI=1S/C23H29N5O11/c1-4-9(6-29)21(31)38-17-13(30)15(22(32)35-3)37-11-5-10-14(39-23(11,17)33)16(34-2)20(36-10)28-8-27-12-18(24)25-7-26-19(12)28/h4,7-8,10-11,13-17,20,29-30,33H,5-6H2,1-3H3,(H2,24,25,26)/b9-4+/t10-,11-,13-,14-,15+,16+,17+,20-,23+/m1/s1
InChIKeyLOWKANMKNQBRPJ-WAAAKSMCSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (993128)
ChEBI Ontology
Outgoing Relation(s)
Herbicidin A (CHEBI:223906) is a N-glycosyl compound (CHEBI:21731)
IUPAC Name 
methyl (1S,3R,4S,5R,7R,9R,11S,12S,13S)-5-(6-aminopurin-9-yl)-1,12-dihydroxy-13-[(E)-2-(hydroxymethyl)but-2-enoyl]oxy-4-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11-carboxylate
Manual XrefsDatabases
78443146ChemSpider