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CHEBI:203898 - Aeruginoside 126A

ChEBI IDCHEBI:203898
ChEBI NameAeruginoside 126A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H54N6O9
Net Charge0
Average Mass714.861
Monoisotopic Mass714.39523
SMILESCC(C)C[C@@H](NC(=O)[C@H](O)Cc1ccccc1)C(=O)N1[C@H](C(=O)NCCC2=CCN(C(=N)N)C2)C[C@@H]2CC[C@@H](O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]21
InChIInChI=1S/C36H54N6O9/c1-20(2)14-25(40-33(48)28(43)15-21-6-4-3-5-7-21)34(49)42-26-17-24(51-35-31(46)30(45)29(44)19-50-35)9-8-23(26)16-27(42)32(47)39-12-10-22-11-13-41(18-22)36(37)38/h3-7,11,20,23-31,35,43-46H,8-10,12-19H2,1-2H3,(H3,37,38)(H,39,47)(H,40,48)/t23-,24+,25+,26-,27-,28+,29+,30-,31+,35+/m0/s1
InChIKeyZLUQPKGCJYFQGT-PUWCCGQOSA-N
Species of MetaboliteComponentSourceComments
Planktothrix (ncbitaxon:54304) - PubMed (17524987)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Aeruginoside 126A (CHEBI:203898) is a dipeptide (CHEBI:46761)
IUPAC Name 
(2S,3aS,6R,7aS)-N-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]-1-[(2R)-2-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]-4-methylpentanoyl]-6-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
Manual XrefsDatabases
78437065ChemSpider