CHEBI:223906 - Herbicidin A

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Herbicidin A
ChEBI ID CHEBI:223906
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C23H29N5O11
Net Charge 0
Average Mass 551.509
Monoisotopic Mass 551.18636
InChI InChI=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
InChIKey LOWKANMKNQBRPJ-WAAAKSMCSA-N
SMILES O=C(O[C@@H]1[C@]2(O[C@H]3[C@H](OC)[C@H](N4C5=NC=NC(=C5N=C4)N)O[C@@H]3C[C@H]2O[C@@H]([C@H]1O)C(=O)OC)O)/C(=C/C)/CO
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: PubMed
ChEBI Ontology
Outgoing 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 Xref Database
78443146 ChemSpider
View more database links