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CHEBI:198961 - SMTP-13

ChEBI IDCHEBI:198961
ChEBI NameSMTP-13
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SubmitterMetaboLights
DownloadsMolfile
FormulaC28H39NO6S
Net Charge0
Average Mass517.688
Monoisotopic Mass517.24981
SMILESCSCC[C@@H](C(=O)O)N1Cc2c(cc(O)c3c2O[C@@](C)(CCC=C(C)CCC=C(C)C)[C@@H](O)C3)C1=O
InChIInChI=1S/C28H39NO6S/c1-17(2)8-6-9-18(3)10-7-12-28(4)24(31)15-20-23(30)14-19-21(25(20)35-28)16-29(26(19)32)22(27(33)34)11-13-36-5/h8,10,14,22,24,30-31H,6-7,9,11-13,15-16H2,1-5H3,(H,33,34)/t22-,24-,28-/m0/s1
InChIKeyVADZLXWDWZCYAJ-HPJWIMSGSA-N
Species of MetaboliteComponentSourceComments
Stachybotrys microspora (ncbitaxon:80391) - PubMed (20842143)
ChEBI Ontology
Outgoing Relation(s)
SMTP-13 (CHEBI:198961) is a methionine derivative (CHEBI:25230)
IUPAC Name 
(2S)-2-[(2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-methylsulanylbutanoic acid
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