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CHEBI:218354 - Aeruginosin BH462B

ChEBI IDCHEBI:218354
ChEBI NameAeruginosin BH462B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H34N2O7
Net Charge0
Average Mass462.543
Monoisotopic Mass462.23660
SMILESCC(C)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/c1-13(2)9-18(25-22(30)21(29)10-14-3-6-16(27)7-4-14)23(31)26-19-12-17(28)8-5-15(19)11-20(26)24(32)33/h3-4,6-7,13,15,17-21,27-29H,5,8-12H2,1-2H3,(H,25,30)(H,32,33)/t15-,17+,18+,19-,20-,21-/m0/s1
InChIKeyRZEDBNMSYNLPLK-FYLZZASKSA-N
Species of MetaboliteComponentSourceComments
Microcystisspecies (ncbitaxon:1127) - DOI (10.1177/1934578X1801301020)
ChEBI Ontology
Outgoing Relation(s)
Aeruginosin BH462B (CHEBI:218354) is a leucine derivative (CHEBI:47003)
IUPAC Name 
(2S,3aS,6R,7aS)-6-hydroxy-1-[(2R)-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid