input word = C00064101

Metabolite InformationStructural formula
Name Dioscoroside D
Formula C51H82O22
Mw 1046.52977431
CAS RN 1946781-10-7
C_ID C00064101
InChIKey TXZJOGQPEHKDQJ-YFQJTNJMSA-N
InChICode InChI=1S/C51H82O22/c1-20-32-29(73-51(20)13-8-23(19-65-51)18-64-45-39(60)38(59)35(56)30(16-52)69-45)15-28-26-7-6-24-14-25(9-11-49(24,4)27(26)10-12-50(28,32)5)68-48-44(72-47-41(62)37(58)34(55)22(3)67-47)42(63)43(31(17-53)70-48)71-46-40(61)36(57)33(54)21(2)66-46/h6,20-23,25-48,52-63H,7-19H2,1-5H3/t20-,21-,22-,23-,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+/m0/s1
SMILES CC1OC(OC2C(CO)OC(OC3CCC4(C)C(=CCC5C4CCC4(C)C5CC5OC6(CCC(COC7OC(CO)C(O)C(O)C7O)CO6)C(C)C54)C3)C(OC3OC(C)C(O)C(O)C3O)C2O)C(O)C(O)C1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeSolanaceaeDatura metel Ref.
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