EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:199292 - Aeruginosin GE642

ChEBI IDCHEBI:199292
ChEBI NameAeruginosin GE642
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H42Cl2N6O6
Net Charge0
Average Mass629.586
Monoisotopic Mass628.25429
SMILESCC(C)[C@@H](NC(=O)[C@H](O)Cc1cc(Cl)c(O)c(Cl)c1)C(=O)N1[C@H](C(=O)NCCCCN=C(N)N)C[C@@H]2CC[C@@H](O)C[C@@H]21
InChIInChI=1S/C28H42Cl2N6O6/c1-14(2)23(35-26(41)22(38)11-15-9-18(29)24(39)19(30)10-15)27(42)36-20-13-17(37)6-5-16(20)12-21(36)25(40)33-7-3-4-8-34-28(31)32/h9-10,14,16-17,20-23,37-39H,3-8,11-13H2,1-2H3,(H,33,40)(H,35,41)(H4,31,32,34)/t16-,17+,20-,21-,22+,23+/m0/s1
InChIKeyRJHHUDDUXVNIOD-LILNBFRISA-N
Species of MetaboliteComponentSourceComments
Microcystis aeruginosa (ncbitaxon:1126) - PubMed (23153007)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Aeruginosin GE642 (CHEBI:199292) is a N-acyl-amino acid (CHEBI:51569)
IUPAC Name 
(2S,3aS,6R,7aS)-N-[4-(diaminomethylideneamino)butyl]-1-[(2R)-2-[[(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylbutanoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
Manual XrefsDatabases
78436485ChemSpider