EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:213083 - Aeruginosin TR642

ChEBI IDCHEBI:213083
ChEBI NameAeruginosin TR642
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H46N6O8
Net Charge0
Average Mass642.754
Monoisotopic Mass642.33771
SMILESCC[C@H](C)[C@@H](NC(=O)[C@H](O)Cc1ccc(O)cc1)C(=O)N1[C@@H](C(=O)NC2CC=CN(C(=N)N)C2O)C[C@H]2CC[C@@H](OC(C)=O)C[C@H]21
InChIInChI=1S/C32H46N6O8/c1-4-17(2)27(36-29(43)26(41)14-19-7-10-21(40)11-8-19)31(45)38-24-16-22(46-18(3)39)12-9-20(24)15-25(38)28(42)35-23-6-5-13-37(30(23)44)32(33)34/h5,7-8,10-11,13,17,20,22-27,30,40-41,44H,4,6,9,12,14-16H2,1-3H3,(H3,33,34)(H,35,42)(H,36,43)/t17-,20+,22+,23?,24+,25+,26+,27+,30?/m0/s1
InChIKeyIPAUUKVDEGTVSH-GRAMBCKYSA-N
Species of MetaboliteComponentSourceComments
Microcystisspecies (ncbitaxon:1127) - PubMed (29194403)
ChEBI Ontology
Outgoing Relation(s)
Aeruginosin TR642 (CHEBI:213083) is a isoleucine derivative (CHEBI:24899)
IUPAC Name 
[(2R,3aR,6R,7aR)-2-[(1-carbamimidoyl-2-hydroxy-3,4-dihydro-2H-pyridin-3-yl)carbamoyl]-1-[(2R,3S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] acetate
Manual XrefsDatabases
78439244ChemSpider