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CHEBI:206124 - Aeruginosin 205 A

ChEBI IDCHEBI:206124
ChEBI NameAeruginosin 205 A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC34H53ClN6O12S
Net Charge0
Average Mass805.348
Monoisotopic Mass804.31307
SMILESCC(C)[C@H](OC1OC[C@@H](O)[C@H](O)[C@H]1O)[C@@H](NC(=O)C(Cc1ccccc1)OS(=O)(=O)O)C(=O)N1C(C(=O)NCCCCN=C(N)N)CC2CCC(Cl)CC21
InChIInChI=1S/C34H53ClN6O12S/c1-18(2)29(52-33-28(44)27(43)24(42)17-51-33)26(40-31(46)25(53-54(48,49)50)14-19-8-4-3-5-9-19)32(47)41-22-16-21(35)11-10-20(22)15-23(41)30(45)38-12-6-7-13-39-34(36)37/h3-5,8-9,18,20-29,33,42-44H,6-7,10-17H2,1-2H3,(H,38,45)(H,40,46)(H4,36,37,39)(H,48,49,50)/t20?,21?,22?,23?,24-,25?,26-,27+,28-,29+,33?/m1/s1
InChIKeyDZCMECJEYSAXKP-AJTMMEQZSA-N
Species of MetaboliteComponentSourceComments
Oscillatoria (ncbitaxon:1158) - DOI (10.1021/jo961902e)
ChEBI Ontology
Outgoing Relation(s)
Aeruginosin 205 A (CHEBI:206124) is a leucine derivative (CHEBI:47003)
IUPAC Name 
[1-[[(2R,3S)-1-[6-chloro-2-[4-(diaminomethylideneamino)butylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxo-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] hydrogen sulate
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