input word = C00022394

Metabolite InformationStructural formula
Name Ballotenol
Formula C20H30O5
Mw 350.20932407
CAS RN 63543-36-2
C_ID C00022394 ,
InChIKey ACMWVFQSRHHUMC-ISCAWEFHNA-N
InChICode InChI=1S/C20H30O5/c1-13-15(22)16(23)17-18(2,12-21)7-4-8-19(17,3)20(13,24)9-5-14-6-10-25-11-14/h6,10-11,13,16-17,21,23-24H,4-5,7-9,12H2,1-3H3/t13-,16-,17+,18+,19+,20-/m1/s1
SMILES C1(=O)[C@H]([C@]([C@@]2([C@@H]([C@@H]1O)[C@](CCC2)(C)CO)C)(O)CCc1ccoc1)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeLabiataeBallota nigra Ref.
PlantaeLabiataeLeonurus persicus Ref.
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