CHEBI:223901 - Herbicidin B

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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 B
ChEBI ID CHEBI:223901
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C18H23N5O9
Net Charge 0
Average Mass 453.408
Monoisotopic Mass 453.14958
InChI InChI=1S/C18H23N5O9/c1-28-12-10-6(30-16(12)23-5-22-8-14(19)20-4-21-15(8)23)3-7-18(27,32-10)13(25)9(24)11(31-7)17(26)29-2/h4-7,9-13,16,24-25,27H,3H2,1-2H3,(H2,19,20,21)/t6-,7-,9-,10-,11+,12+,13+,16-,18+/m1/s1
InChIKey GZBSICLBZYSADI-OQRBOVMGSA-N
SMILES O=C(OC)[C@H]1O[C@H]2[C@@](O[C@H]3[C@H](OC)[C@@H](O[C@@H]3C2)N4C5=NC=NC(=C5N=C4)N)(O)[C@H]([C@@H]1O)O
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: PubMed
ChEBI Ontology
Outgoing Herbicidin B (CHEBI:223901) is a N-glycosyl compound (CHEBI:21731)
IUPAC Name
methyl (1R,3R,4S,5R,7R,9R,11S,12S,13S)-5-(6-aminopurin-9-yl)-1,12,13-trihydroxy-4-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11-carboxylate
Manual Xref Database
78443145 ChemSpider
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