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CHEBI:211750 - Aeruginosin DA495A

ChEBI IDCHEBI:211750
ChEBI NameAeruginosin DA495A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC27H33N3O6
Net Charge0
Average Mass495.576
Monoisotopic Mass495.23694
SMILESNC(=O)[C@@H]1C[C@@H]2CC[C@H](O)C[C@@H]2N1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](O)Cc1ccc(O)cc1
InChIInChI=1S/C27H33N3O6/c28-25(34)23-14-18-8-11-20(32)15-22(18)30(23)27(36)21(12-16-4-2-1-3-5-16)29-26(35)24(33)13-17-6-9-19(31)10-7-17/h1-7,9-10,18,20-24,31-33H,8,11-15H2,(H2,28,34)(H,29,35)/t18-,20-,21+,22-,23-,24+/m0/s1
InChIKeyNGUWJJZEICUAEZ-YKWUAUMOSA-N
Species of MetaboliteComponentSourceComments
Microcystis aeruginosa (ncbitaxon:1126) - PubMed (24261937)
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 DA495A (CHEBI:211750) is a dipeptide (CHEBI:46761)
IUPAC Name 
(2S,3aS,6S,7aS)-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
Manual XrefsDatabases
30830014ChemSpider