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CHEBI:220193 - Wheldone

ChEBI IDCHEBI:220193
ChEBI NameWheldone
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FormulaC25H34O6
Net Charge0
Average Mass430.541
Monoisotopic Mass430.23554
SMILESCC1=C[C@@H]2CCC[C@H](C)[C@H]2[C@@H]([C@@H](O)[C@@]2(C)OCC=C2/C=C/C(=O)O)C(C(=O)[C@H](C)O)=C1
InChIInChI=1S/C25H34O6/c1-14-12-17-7-5-6-15(2)21(17)22(19(13-14)23(29)16(3)26)24(30)25(4)18(10-11-31-25)8-9-20(27)28/h8-10,12-13,15-17,21-22,24,26,30H,5-7,11H2,1-4H3,(H,27,28)/b9-8+/t15-,16-,17-,21+,22-,24+,25-/m0/s1
InChIKeyMAXGJOBYOLRJNC-MYOPBXAWSA-N
ChEBI Ontology
Outgoing Relation(s)
Wheldone (CHEBI:220193) is a secondary α-hydroxy ketone (CHEBI:2468)
IUPAC Name 
(E)-3-[(5S)-5-[(R)-[(4S,4aR,5R,9aR)-6-[(2S)-2-hydroxypropanoyl]-4,8-dimethyl-2,3,4,4a,5,9a-hexahydro-1H-benzo[7]annulen-5-yl]-hydroxymethyl]-5-methyl-2H-uran-4-yl]prop-2-enoic acid