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CHEBI:215694 - Aeruginosin 103-A

ChEBI IDCHEBI:215694
ChEBI NameAeruginosin 103-A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC35H48N6O8
Net Charge0
Average Mass680.803
Monoisotopic Mass680.35336
SMILESCCO[C@@H]1[C@@H](NC(=O)C2CC3CCC(O)CC3N2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](O)Cc2ccc(O)cc2)CCCN1C(=N)N
InChIInChI=1S/C35H48N6O8/c1-2-49-34-26(4-3-15-40(34)35(36)37)38-31(46)29-18-22-9-14-25(44)19-28(22)41(29)33(48)27(16-20-5-10-23(42)11-6-20)39-32(47)30(45)17-21-7-12-24(43)13-8-21/h5-8,10-13,22,25-30,34,42-45H,2-4,9,14-19H2,1H3,(H3,36,37)(H,38,46)(H,39,47)/t22?,25?,26-,27+,28?,29?,30+,34+/m0/s1
InChIKeyZHFMOYWZDUNUOY-IQYNOVPGSA-N
Species of MetaboliteComponentSourceComments
Microcystis viridis NIES-103 (ncbitaxon:316237) - PubMed (9722497)
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 103-A (CHEBI:215694) is a dipeptide (CHEBI:46761)
IUPAC Name 
N-[(2R,3S)-1-carbamimidoyl-2-ethoxypiperidin-3-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
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