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CHEBI:198477 - Aeruginosin 98-C

ChEBI IDCHEBI:198477
ChEBI NameAeruginosin 98-C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H45BrN6O9S
Net Charge0
Average Mass733.683
Monoisotopic Mass732.21521
SMILESCC[C@@H](C)[C@@H](NC(=O)[C@H](O)Cc1ccc(O)c(Br)c1)C(=O)N1[C@H](C(=O)NCCCCN=C(N)N)C[C@@H]2CC[C@@H](OS(=O)(=O)O)C[C@@H]21
InChIInChI=1S/C29H45BrN6O9S/c1-3-16(2)25(35-27(40)24(38)13-17-6-9-23(37)20(30)12-17)28(41)36-21-15-19(45-46(42,43)44)8-7-18(21)14-22(36)26(39)33-10-4-5-11-34-29(31)32/h6,9,12,16,18-19,21-22,24-25,37-38H,3-5,7-8,10-11,13-15H2,1-2H3,(H,33,39)(H,35,40)(H4,31,32,34)(H,42,43,44)/t16-,18+,19-,21+,22+,24-,25-/m1/s1
InChIKeyJDIQMZJCZUMKHX-SBEPJQGCSA-N
Species of MetaboliteComponentSourceComments
Cyanobacterium (ncbitaxon:102234) - DOI (10.1016/s0040-4020(99)00621-3)
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 98-C (CHEBI:198477) is a dipeptide (CHEBI:46761)
IUPAC Name 
[(2S,3aS,6R,7aS)-1-[(2R,3R)-2-[[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-2-[4-(diaminomethylideneamino)butylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] hydrogen sulate
Manual XrefsDatabases
9977735ChemSpider