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CHEBI:204031 - Aeruginosin DA722

ChEBI IDCHEBI:204031
ChEBI NameAeruginosin DA722
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SubmitterMetaboLights
DownloadsMolfile
FormulaC29H44Cl2N6O9S
Net Charge0
Average Mass723.677
Monoisotopic Mass722.22675
SMILESCC(C)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](OS(=O)(=O)O)C[C@@H]21
InChIInChI=1S/C29H44Cl2N6O9S/c1-15(2)9-21(36-27(41)24(38)12-16-10-19(30)25(39)20(31)11-16)28(42)37-22-14-18(46-47(43,44)45)6-5-17(22)13-23(37)26(40)34-7-3-4-8-35-29(32)33/h10-11,15,17-18,21-24,38-39H,3-9,12-14H2,1-2H3,(H,34,40)(H,36,41)(H4,32,33,35)(H,43,44,45)/t17-,18+,21+,22-,23-,24+/m0/s1
InChIKeyUVNFBGACXCESOX-PVPAWSFNSA-N
Species of MetaboliteComponentSourceComments
Microcystis aeruginosa (ncbitaxon:1126) - PubMed (24261937)
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 DA722 (CHEBI:204031) is a dipeptide (CHEBI:46761)
IUPAC Name 
[(2S,3aS,6R,7aS)-2-[4-(diaminomethylideneamino)butylcarbamoyl]-1-[(2R)-2-[[(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] hydrogen sulate
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31130287ChemSpider