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CHEBI:212496 - Aeruginosin LH606

ChEBI IDCHEBI:212496
ChEBI NameAeruginosin LH606
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H43ClN6O6
Net Charge0
Average Mass607.152
Monoisotopic Mass606.29326
SMILESCC(C)C[C@@H](NC(=O)[C@H](O)Cc1ccc(O)c(Cl)c1)C(=O)N1[C@H](C(=O)NC2CCCN2C(=N)N)C[C@@H]2CC[C@@H](O)C[C@@H]21
InChIInChI=1S/C29H43ClN6O6/c1-15(2)10-20(33-27(41)24(39)12-16-5-8-23(38)19(30)11-16)28(42)36-21-14-18(37)7-6-17(21)13-22(36)26(40)34-25-4-3-9-35(25)29(31)32/h5,8,11,15,17-18,20-22,24-25,37-39H,3-4,6-7,9-10,12-14H2,1-2H3,(H3,31,32)(H,33,41)(H,34,40)/t17-,18+,20+,21-,22-,24+,25?/m0/s1
InChIKeyVTKSRNODZPGCEU-ZNLUQXHSSA-N
Species of MetaboliteComponentSourceComments
Microcystisspecies (ncbitaxon:1127) - DOI (10.1016/j.tet.2014.07.057)
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 LH606 (CHEBI:212496) is a dipeptide (CHEBI:46761)
IUPAC Name 
(2S,3aS,6R,7aS)-N-(1-carbamimidoylpyrrolidin-2-yl)-1-[(2R)-2-[[(2R)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-4-methylpentanoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide