input word = C00063913

Metabolite InformationStructural formula
Name Ilwensisaponin D
Formula C54H90O22
Mw 1090.59237456
CAS RN 149930-25-6
C_ID C00063913
InChIKey SFZQHRCCWJKHIW-UHFFFAOYSA-N
InChICode InChI=1S/C54H90O22/c1-23-32(60)35(63)38(66)45(69-23)74-41-29(20-56)72-47(40(68)37(41)65)75-42-33(61)24(2)70-48(43(42)76-46-39(67)36(64)34(62)28(19-55)71-46)73-31-10-11-50(5)30(51(31,6)21-57)9-12-53(8)44(50)27(59)17-25-26-18-49(3,4)13-15-54(26,22-58)16-14-52(25,53)7/h17,23-24,26-48,55-68H,9-16,18-22H2,1-8H3
SMILES CC1OC(OC2C(CO)OC(OC3C(O)C(C)OC(OC4CCC5(C)C(CCC6(C)C5C(O)C=C5C7CC(C)(C)CCC7(CO)CCC56C)C4(C)CO)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeScrophulariaceaeScrophularia ilwensis Ref.
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