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CHEBI:214720 - Aeruginosin 828A

ChEBI IDCHEBI:214720
ChEBI NameAeruginosin 828A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H53ClN6O12S
Net Charge0
Average Mass829.370
Monoisotopic Mass828.31307
SMILESCC(C)[C@@H](Cl)[C@@H](NC(=O)[C@H](O)Cc1ccccc1)C(=O)N1[C@H](C(=O)NCCC2=CC[N+](=C(N)N)C2)C[C@@H]2CC[C@@H](O[C@H]3OC[C@@H](OS(=O)(=O)[O-])[C@H](O)[C@H]3O)C[C@@H]21
InChIInChI=1S/C36H53ClN6O12S/c1-19(2)28(37)29(41-33(48)26(44)14-20-6-4-3-5-7-20)34(49)43-24-16-23(54-35-31(46)30(45)27(18-53-35)55-56(50,51)52)9-8-22(24)15-25(43)32(47)40-12-10-21-11-13-42(17-21)36(38)39/h3-7,11,19,22-31,35,44-46H,8-10,12-18H2,1-2H3,(H6,38,39,40,41,47,48,50,51,52)/t22-,23+,24-,25-,26+,27+,28+,29+,30-,31+,35+/m0/s1
InChIKeyMXVMKHLVPBOUBP-ZVMVZCEHSA-N
Species of MetaboliteComponentSourceComments
Planktothrix (ncbitaxon:54304) - PubMed (28100989)
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 828A (CHEBI:214720) is a dipeptide (CHEBI:46761)
IUPAC Name 
[(3R,4R,5R,6R)-6-[[(2S,3aS,6R,7aS)-1-[(2S,3R)-3-chloro-2-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]-4-methylpentanoyl]-2-[2-[1-(diaminomethylidene)-2,5-dihydropyrrol-1-ium-3-yl]ethylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl]oxy]-4,5-dihydroxyoxan-3-yl] sulate