input word = C00046228

Metabolite InformationStructural formula
Name Oleoyl neocryptotanshinone
Formula C37H54O5
Mw 578.39712483
CAS RN 345957-10-0
C_ID C00046228 ,
InChIKey ZDZOJQPZBICBMD-SEYXRHQNNA-N
InChICode InChI=1S/C37H54O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-31(38)42-26-27(2)32-34(39)29-23-24-30-28(21-20-25-37(30,3)4)33(29)36(41)35(32)40/h12-13,23-24,27,40H,5-11,14-22,25-26H2,1-4H3/b13-12-/t27-/m1/s1
SMILES C1CC(c2c(C1)c1c(cc2)C(=O)C(=C(C1=O)O)[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)C)(C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeLabiataeSalvia miltiorrhiza Ref.
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