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CHEBI:218360 - Aeruginosin BH462A

ChEBI IDCHEBI:218360
ChEBI NameAeruginosin BH462A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC24H34N2O7
Net Charge0
Average Mass462.543
Monoisotopic Mass462.23660
SMILESCC[C@H](C)[C@@H](NC(=O)[C@@H](O)Cc1ccc(O)cc1)C(=O)N1[C@H](C(=O)O)C[C@@H]2CC[C@@H](O)C[C@@H]21
InChIInChI=1S/C24H34N2O7/c1-3-13(2)21(25-22(30)20(29)10-14-4-7-16(27)8-5-14)23(31)26-18-12-17(28)9-6-15(18)11-19(26)24(32)33/h4-5,7-8,13,15,17-21,27-29H,3,6,9-12H2,1-2H3,(H,25,30)(H,32,33)/t13-,15-,17+,18-,19-,20-,21+/m0/s1
InChIKeyORBLLPBJNSTPPJ-MJKWJQFASA-N
Species of MetaboliteComponentSourceComments
Microcystisspecies (ncbitaxon:1127) - DOI (10.1177/1934578X1801301020)
ChEBI Ontology
Outgoing Relation(s)
Aeruginosin BH462A (CHEBI:218360) is a isoleucine derivative (CHEBI:24899)
IUPAC Name 
(2S,3aS,6R,7aS)-6-hydroxy-1-[(2R,3S)-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid