input word = C00064145

Metabolite InformationStructural formula
Name Coagulin C
Formula C28H36O5
Mw 452.25627426
CAS RN 207678-76-0
C_ID C00064145
InChIKey SQIMTAKSNDBHOX-MEZCUPPISA-N
InChICode InChI=1S/C28H36O5/c1-16-15-22(32-23(30)17(16)2)26(5)28(31)14-13-27(33-26)20-10-9-18-7-6-8-21(29)25(18,4)19(20)11-12-24(27,28)3/h6,8-9,19-20,22,31H,7,10-15H2,1-5H3/t19-,20+,22+,24-,25-,26-,27+,28-/m0/s1
SMILES CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O)C3(C)CCC2C4CC=C3CC=CC(=O)C32C)C1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeSolanaceaeWithania coagulans Ref.
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OrganismWithania coagulans
ReferenceSingh, B and Sharma, R. V., Secondary Metabolites of Medicinal Plants, Vol. 4, (2020), Wiley-VCH Verlag GmbH and Co. KGaA.