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CHEBI:206399 - Aeruginosin DA642A

ChEBI IDCHEBI:206399
ChEBI NameAeruginosin DA642A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC32H43ClN6O6
Net Charge0
Average Mass643.185
Monoisotopic Mass642.29326
SMILESNC(N)=NCCCCNC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)Cc1ccc(O)c(Cl)c1
InChIInChI=1S/C32H43ClN6O6/c33-23-14-20(8-11-27(23)41)16-28(42)30(44)38-24(15-19-6-2-1-3-7-19)31(45)39-25-18-22(40)10-9-21(25)17-26(39)29(43)36-12-4-5-13-37-32(34)35/h1-3,6-8,11,14,21-22,24-26,28,40-42H,4-5,9-10,12-13,15-18H2,(H,36,43)(H,38,44)(H4,34,35,37)/t21-,22+,24-,25-,26-,28-/m0/s1
InChIKeyLNFDGLKYPWLQGX-CFWNRGJUSA-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 DA642A (CHEBI:206399) is a dipeptide (CHEBI:46761)
IUPAC Name 
(2S,3aS,6R,7aS)-1-[(2S)-2-[[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-3-phenylpropanoyl]-N-[4-(diaminomethylideneamino)butyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
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