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CHEBI:227735 - Aeruginosin KT650

ChEBI IDCHEBI:227735
ChEBI NameAeruginosin KT650
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SubmitterMetaboLights
DownloadsMolfile
FormulaC34H46N6O7
Net Charge0
Average Mass650.777
Monoisotopic Mass650.34280
SMILESCC(=O)O[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1[C@@H](C(=O)NCCCCN=C(N)N)C[C@H]2CC[C@@H](O)C[C@H]21
InChIInChI=1S/C34H46N6O7/c1-21(41)47-30(18-23-9-12-25(42)13-10-23)32(45)39-27(17-22-7-3-2-4-8-22)33(46)40-28-20-26(43)14-11-24(28)19-29(40)31(44)37-15-5-6-16-38-34(35)36/h2-4,7-10,12-13,24,26-30,42-43H,5-6,11,14-20H2,1H3,(H,37,44)(H,39,45)(H4,35,36,38)/t24-,26-,27-,28-,29-,30-/m1/s1
InChIKeyHUKJPWVQXNHUJQ-HMDGCWDXSA-N
Species of MetaboliteComponentSourceComments
Microcystis aeruginosa (ncbitaxon:1126) - PubMed (22280481)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Aeruginosin KT650 (CHEBI:227735) is a dipeptide (CHEBI:46761)
IUPAC Name 
[(2R)-1-[[(2R)-1-[(2R,3aR,6R,7aR)-2-[4-(diaminomethylideneamino)butylcarbamoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl] acetate
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