input word = C00055723

Metabolite InformationStructural formula
Name Asprellic acid A
Formula C48H60O8
Mw 764.42881889
CAS RN 152509-92-7
C_ID C00055723
InChIKey YBOIBOWMTWFCEG-MVYRAAOISA-N
InChICode InChI=1S/C48H60O8/c1-43(2)25-26-47(42(53)54)27-28-48(30-55-40(51)19-11-31-7-13-33(49)14-8-31)35(36(47)29-43)17-18-38-45(5)23-22-39(44(3,4)37(45)21-24-46(38,48)6)56-41(52)20-12-32-9-15-34(50)16-10-32/h7-17,19-20,36-39,49-50H,18,21-30H2,1-6H3,(H,53,54)/b19-11+,20-12+/t36-,37-,38+,39-,45-,46+,47-,48-/m0/s1
SMILES CC1(C)CC[C@]2(C(O)=O)CC[C@@]3(COC(/C=C/C4=CC=C(O)C=C4)=O)[C@]5(C)CC[C@@]6([H])C(C)(C)[C@@H](OC(/C=C/C7=CC=C(O)C=C7)=O)CC[C@]6(C)[C@@]5([H])CC=C3[C@]2([H])C1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAquifoliaceaeIlex asprella Ref.
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