CHEBI:80710 - Neosurugatoxin

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ChEBI Name Neosurugatoxin
ChEBI ID CHEBI:80710
Stars This entity has been manually annotated by a third party.
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Formula C30H34BrN5O15
Net Charge 0
Average Mass 784.51900
Monoisotopic Mass 783.12348
InChI InChI=1S/C30H34BrN5O15/c1-29(48)22-8(5-32-23-13(34-22)24(44)36-28(47)35-23)12(30(29)9-3-2-7(31)4-10(9)33-27(30)46)25(45)50-20-17(41)15(39)16(40)18(42)21(20)51-26-19(43)14(38)11(37)6-49-26/h2-4,8,11-12,14-21,26,37-43,48H,5-6H2,1H3,(H,33,46)(H3,32,35,36,44,47)/t8-,11+,12+,14-,15-,16+,17-,18-,19+,20+,21+,26-,29+,30+/m0/s1
InChIKey BQGIDCZWFREXJV-FERWQKPKSA-N
SMILES C[C@@]1(O)C2=Nc3c(NC[C@H]2[C@H](C(=O)O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@]11C(=O)Nc2cc(Br)ccc12)[nH]c(=O)[nH]c3=O
ChEBI Ontology
Outgoing Neosurugatoxin (CHEBI:80710) has functional parent δ-amino acid (CHEBI:35931)
Neosurugatoxin (CHEBI:80710) is a organonitrogen compound (CHEBI:35352)
Neosurugatoxin (CHEBI:80710) is a organooxygen compound (CHEBI:36963)
Manual Xref Database
C16761 KEGG COMPOUND
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Registry Number Type Source
80680-43-9 CAS Registry Number KEGG COMPOUND