EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:205274 - Aeruginoside 126B

ChEBI IDCHEBI:205274
ChEBI NameAeruginoside 126B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H54N6O9
Net Charge0
Average Mass690.839
Monoisotopic Mass690.39523
SMILESCC(C)C[C@@H](NC(=O)[C@H](O)Cc1ccccc1)C(=O)N1[C@H](C(=O)NCCCCN=C(N)N)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/C34H54N6O9/c1-19(2)14-23(39-31(46)26(41)15-20-8-4-3-5-9-20)32(47)40-24-17-22(49-33-29(44)28(43)27(42)18-48-33)11-10-21(24)16-25(40)30(45)37-12-6-7-13-38-34(35)36/h3-5,8-9,19,21-29,33,41-44H,6-7,10-18H2,1-2H3,(H,37,45)(H,39,46)(H4,35,36,38)/t21-,22+,23+,24-,25-,26+,27+,28-,29+,33+/m0/s1
InChIKeyJUHSPAYJBZKQRH-IBWPONKNSA-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 126B (CHEBI:205274) is a dipeptide (CHEBI:46761)
IUPAC Name 
(2S,3aS,6R,7aS)-N-[4-(diaminomethylideneamino)butyl]-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
78437260ChemSpider