input word = C00022638

Metabolite InformationStructural formula
Name 4alpha-Carboxygrindelic acid
Formula C20H30O5
Mw 350.20932407
CAS RN 81916-53-2
C_ID C00022638 ,
InChIKey KPFMUHQQIIEYKL-XHXDZAPGNA-N
InChICode InChI=1S/C20H30O5/c1-13-6-7-14-18(3,16(23)24)8-5-9-19(14,4)20(13)11-10-17(2,25-20)12-15(21)22/h6,14H,5,7-12H2,1-4H3,(H,21,22)(H,23,24)/t14-,17-,18+,19-,20+/m0/s1
SMILES C1C[C@@]([C@H]2[C@](C1)([C@@]1(C(=CC2)C)O[C@](CC1)(C)CC(=O)O)C)(C)C(=O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeGrindelia stricta Ref.
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OrganismGrindelia stricta
ReferenceBohlmann,Phytochem.,21,(1982),167