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CHEBI:200557 - Aeruginosin 102 A

ChEBI IDCHEBI:200557
ChEBI NameAeruginosin 102 A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H44N6O11S
Net Charge0
Average Mass732.813
Monoisotopic Mass732.27888
SMILESN=C(N)N1CCC[C@H](NC(=O)C2CC3CCC(O)CC3N2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](O)Cc2ccc(OS(=O)(=O)O)cc2)C1O
InChIInChI=1S/C33H44N6O11S/c34-33(35)38-13-1-2-24(31(38)45)36-29(43)27-16-20-7-10-22(41)17-26(20)39(27)32(46)25(14-18-3-8-21(40)9-4-18)37-30(44)28(42)15-19-5-11-23(12-6-19)50-51(47,48)49/h3-6,8-9,11-12,20,22,24-28,31,40-42,45H,1-2,7,10,13-17H2,(H3,34,35)(H,36,43)(H,37,44)(H,47,48,49)/t20?,22?,24-,25+,26?,27?,28+,31?/m0/s1
InChIKeyGIQUSRUOIKSAJD-HFWDDYMOSA-N
Species of MetaboliteComponentSourceComments
Cyanobacterium (ncbitaxon:102234) - DOI (10.1016/0040-4020(96)00890-3)
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 102 A (CHEBI:200557) is a dipeptide (CHEBI:46761)
IUPAC Name 
[4-[(2R)-3-[[(2R)-1-[2-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]carbamoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-hydroxy-3-oxopropyl]phenyl] hydrogen sulate
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8277006ChemSpider