input word = C00036026

Metabolite InformationStructural formula
Name Abutiloside M
(-)-Abutiloside M
Formula C52H84O23
Mw 1076.54033899
CAS RN 652144-59-7
C_ID C00036026 ,
InChIKey DYVAXAUOLHCWSG-SRWUNIBLNA-N
InChICode InChI=1S/C52H84O23/c1-20-32-28(74-52(20)13-12-49(4,75-52)19-66-45-39(61)38(60)35(57)29(17-53)70-45)16-26-31-25(9-11-51(26,32)6)50(5)10-8-24(14-23(50)15-27(31)65-7)69-48-44(73-47-41(63)37(59)34(56)22(3)68-47)42(64)43(30(18-54)71-48)72-46-40(62)36(58)33(55)21(2)67-46/h15,20-22,24-48,53-64H,8-14,16-19H2,1-7H3/t20-,21-,22-,24-,25-,26-,27+,28-,29+,30+,31+,32-,33-,34-,35-,36+,37+,38-,39+,40+,41+,42-,43-,44+,45+,46-,47-,48+,49-,50-,51-,52-/m0/s1
SMILES O1[C@@]2([C@H]([C@H]3[C@@H]1C[C@@H]1[C@@]3(CC[C@H]3[C@H]1[C@@H](C=C1[C@@]3(CC[C@@H](C1)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)CO)C)OC)C)C)CC[C@](O2)(CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeSolanaceaeSolanum abutiloides Ref.
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OrganismSolanum abutiloides
ReferenceYoshimitsu,Phytochem.,64,(2003),1361