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CHEBI:201430 - Thapsigargicin

ChEBI IDCHEBI:201430
ChEBI NameThapsigargicin
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SubmitterMetaboLights
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FormulaC32H46O12
Net Charge0
Average Mass622.708
Monoisotopic Mass622.29893
SMILESCC=C(C)C(=O)OC1C(C)=C2C(C1OC(=O)CCCCC)C(C)(OC(C)=O)CC(OC(=O)CCC)C1(O)C2OC(=O)C1(C)O
InChIInChI=1S/C32H46O12/c1-9-12-13-15-22(35)41-26-24-23(18(5)25(26)42-28(36)17(4)11-3)27-32(39,31(8,38)29(37)43-27)20(40-21(34)14-10-2)16-30(24,7)44-19(6)33/h11,20,24-27,38-39H,9-10,12-16H2,1-8H3
InChIKeyLXWLOFYIORKNSA-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
Thapsigargicin (CHEBI:201430) has functional parent hexacarboxylic acid (CHEBI:59359)
Thapsigargicin (CHEBI:201430) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]uran-7-yl] hexanoate
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