input word = C00049278

Metabolite InformationStructural formula
Name Polyscioside H
(+)-Polyscioside H
Formula C60H96O28
Mw 1264.60881249
CAS RN 202585-92-0
C_ID C00049278 ,
InChIKey QHQVGRWIMMCFNW-JDWOAOGZNA-N
InChICode InChI=1S/C60H96O28/c1-23-32(64)36(68)39(71)49(79-23)84-44-35(67)28(22-63)82-52(43(44)75)88-54(78)60-17-15-55(2,3)19-25(60)24-9-10-30-57(6)13-12-31(56(4,5)29(57)11-14-59(30,8)58(24,7)16-18-60)83-53-46(86-51-41(73)38(70)34(66)27(21-62)81-51)42(74)45(47(87-53)48(76)77)85-50-40(72)37(69)33(65)26(20-61)80-50/h9,23,25-47,49-53,61-75H,10-22H2,1-8H3,(H,76,77)/t23-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,36+,37-,38-,39+,40+,41+,42-,43+,44-,45-,46+,47-,49-,50-,51-,52-,53+,57-,58+,59+,60-/m0/s1
SMILES C1[C@@H]2[C@](CCC1(C)C)(CC[C@@]1(C2=CC[C@H]2[C@]1(CC[C@@H]1[C@@]2(CC[C@@H](C1(C)C)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)CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(=O)O)C)C)C)C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O)CO
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAraliaceaePolyscias fruticosa Ref.
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OrganismPolyscias fruticosa
ReferenceHuan,Phytochem.,47,(1998),451