input word = C00059989

Metabolite InformationStructural formula
Name Ilexoside XIX
Formula C54H86O23
Mw 1102.55598906
CAS RN 146713-87-3
C_ID C00059989
InChIKey GQLXXAPPKLHNPO-QLYJYCKVSA-N
InChICode InChI=1S/C54H86O23/c1-23-11-16-54(48(67)77-45-39(66)36(63)34(61)28(19-55)72-45)18-17-51(6)25(43(54)53(23,8)68)9-10-31-50(5)14-13-32(49(3,4)30(50)12-15-52(31,51)7)74-46-42(71-24(2)57)40(27(59)22-70-46)75-47-41(37(64)35(62)29(20-56)73-47)76-44-38(65)33(60)26(58)21-69-44/h9,23,26-47,55-56,58-66,68H,10-22H2,1-8H3/t23-,26-,27+,28-,29-,30+,31-,32+,33+,34-,35-,36+,37+,38-,39-,40+,41-,42-,43-,44+,45+,46+,47+,50+,51-,52-,53-,54+/m1/s1
SMILES CC(=O)OC1C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5C(C(=O)OC6OC(CO)C(O)C(O)C6O)(CCC(C)C5(C)O)CCC34C)C2(C)C)OCC(O)C1OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAquifoliaceaeIlex integra Ref.
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