input word = C00052799

Metabolite InformationStructural formula
Name Agathadiol
Agathadienediol
Contortadiol
Formula C20H34O2
Mw 306.25588033
CAS RN 1857-24-5
C_ID C00052799
InChIKey MJHWZTRFACWHTA-AKZLODSSSA-N
InChICode InChI=1S/C20H34O2/c1-15(10-13-21)6-8-17-16(2)7-9-18-19(3,14-22)11-5-12-20(17,18)4/h10,17-18,21-22H,2,5-9,11-14H2,1,3-4H3/b15-10+/t17-,18-,19+,20+/m0/s1
SMILES C=C1CC[C@H]2[C@@](C)(CO)CCC[C@]2(C)[C@H]1CC/C(C)=C/CO
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePinaceaePinus koraiensis Ref.
PlantaePinaceaePinus sibirica Ref.
PlantaeSolanaceaeNicotiana tabacum Ref.
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OrganismPinus koraiensis
ReferenceShpatov, A. V. et al., Chem. Biodiv., 14, (2017), e1600203.