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CHEBI:80710 - Neosurugatoxin

ChEBI IDCHEBI:80710
ChEBI NameNeosurugatoxin
Stars
DownloadsMolfile
FormulaC30H34BrN5O15
Net Charge0
Average Mass784.526
Monoisotopic Mass783.12348
SMILES[H][C@@]12CNc3nc(=O)nc(=O)c3N=C1[C@@](C)(O)[C@@]1(C(=O)Nc3cc(Br)ccc31)[C@H]2C(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=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
InChIKeyBQGIDCZWFREXJV-FERWQKPKSA-N
ChEBI Ontology
Outgoing Relation(s)
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 XrefsDatabases
C16761KEGG COMPOUND
Registry NumbersSources
CAS:80680-43-9KEGG COMPOUND