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CHEBI:206355 - Aeruginosin 98-A

ChEBI IDCHEBI:206355
ChEBI NameAeruginosin 98-A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC29H45ClN6O9S
Net Charge0
Average Mass689.232
Monoisotopic Mass688.26573
SMILESCC[C@@H](C)[C@@H](NC(=O)C(O)Cc1ccc(O)c(Cl)c1)C(=O)N1C(C(=O)NCCCCN=C(N)N)CC2CCC(OS(=O)(=O)O)CC21
InChIInChI=1S/C29H45ClN6O9S/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
InChIKeyLNRXFFGKAKWQCV-DJKRDFIDSA-N
Species of MetaboliteComponentSourceComments
Microcystis aeruginosa NIES-98 (ncbitaxon:267869) - DOI (10.1016/0040-4039(95)00396-t)
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-A (CHEBI:206355) is a dipeptide (CHEBI:46761)
IUPAC Name 
[1-[(2R,3R)-2-[[3-(3-chloro-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-2-[4-(diaminomethylideneamino)butylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] hydrogen sulate
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