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CHEBI:218348 - Aeruginosin BH604

ChEBI IDCHEBI:218348
ChEBI NameAeruginosin BH604
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SubmitterMetaboLights
DownloadsMolfile
FormulaC30H48N6O7
Net Charge0
Average Mass604.749
Monoisotopic Mass604.35845
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](O)Cc1ccc(O)cc1)C(=O)N1[C@H](C(=O)N[C@H](CO)CCCN=C(N)N)C[C@@H]2CC[C@@H](O)C[C@@H]21
InChIInChI=1S/C30H48N6O7/c1-3-17(2)26(35-28(42)25(40)13-18-6-9-21(38)10-7-18)29(43)36-23-15-22(39)11-8-19(23)14-24(36)27(41)34-20(16-37)5-4-12-33-30(31)32/h6-7,9-10,17,19-20,22-26,37-40H,3-5,8,11-16H2,1-2H3,(H,34,41)(H,35,42)(H4,31,32,33)/t17-,19-,20-,22+,23-,24-,25-,26-/m0/s1
InChIKeyOIHPUVZVWDKLOQ-NDZBDSPBSA-N
Species of MetaboliteComponentSourceComments
Microcystisspecies (ncbitaxon:1127) - DOI (10.1177/1934578X1801301020)
ChEBI Ontology
Outgoing Relation(s)
Aeruginosin BH604 (CHEBI:218348) is a isoleucine derivative (CHEBI:24899)
IUPAC Name 
(2S,3aS,6R,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-hydroxy-1-[(2S,3S)-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide