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CHEBI:217526 - Alternarin A

ChEBI IDCHEBI:217526
ChEBI NameAlternarin A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC26H38O7S
Net Charge0
Average Mass494.650
Monoisotopic Mass494.23382
SMILESC=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC(=O)[C@]1(O)C=C(CSC[C@H](O)C(=O)OC)C(=O)C1
InChIInChI=1S/C26H38O7S/c1-15-6-7-20-24(2,3)21(29)8-9-25(20,4)17(15)10-22(30)26(32)11-16(18(27)12-26)13-34-14-19(28)23(31)33-5/h11,17,19-21,28-29,32H,1,6-10,12-14H2,2-5H3/t17-,19-,20-,21-,25+,26-/m0/s1
InChIKeyMGEXEFQFIQNJRR-FBGDSBFYSA-N
Species of MetaboliteComponentSourceComments
Alternaria (ncbitaxon:5598) - PubMed (32237750)
ChEBI Ontology
Outgoing Relation(s)
Alternarin A (CHEBI:217526) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
methyl (2R)-3-[[(3R)-3-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetyl]-3-hydroxy-5-oxocyclopenten-1-yl]methylsulanyl]-2-hydroxypropanoate