CHEBI:220193 - Wheldone

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ChEBI Name Wheldone
ChEBI ID CHEBI:220193
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H34O6
Net Charge 0
Average Mass 430.541
Monoisotopic Mass 430.23554
InChI InChI=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
InChIKey MAXGJOBYOLRJNC-MYOPBXAWSA-N
SMILES O=C(O)/C=C/C1=CCO[C@@]1([C@H](O)[C@H]2C(C(=O)[C@@H](O)C)=CC(C)=C[C@H]3[C@H]2[C@H](CCC3)C)C
ChEBI Ontology
Outgoing 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