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CHEBI:213068 - Aeruginosin 205-B

ChEBI IDCHEBI:213068
ChEBI NameAeruginosin 205-B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H53ClN6O12S
Net Charge0
Average Mass805.348
Monoisotopic Mass804.31307
SMILESCC(C)[C@@H](OC1OCC(O)C(O)C1O)[C@H](NC(=O)[C@@H](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-LKIYVDNDSA-N
Species of MetaboliteComponentSourceComments
Oscillatoria (ncbitaxon:1158) - DOI (10.1021/jo961902e)
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 205-B (CHEBI:213068) is a dipeptide (CHEBI:46761)
IUPAC Name 
[(2R)-1-[[(2S,3R)-1-[6-chloro-2-[4-(diaminomethylideneamino)butylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxo-3-(3,4,5-trihydroxyoxan-2-yl)oxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] hydrogen sulate
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78445269ChemSpider