input word = C00057387

Metabolite InformationStructural formula
Name Polyacetyleneginsenoside Ro
Formula C65H100O21
Mw 1216.67571026
CAS RN 421547-02-6
C_ID C00057387
InChIKey ZFISZYZPHSICQI-WIHZEACHSA-N
InChICode InChI=1S/C65H100O21/c1-10-12-13-14-18-21-39(38(69)20-17-15-16-19-35(68)11-2)80-55(78)53-49(74)50(75)54(85-56-51(76)47(72)45(70)40(33-66)81-56)58(84-53)83-44-25-26-62(7)42(61(44,5)6)24-27-64(9)43(62)23-22-36-37-32-60(3,4)28-30-65(37,31-29-63(36,64)8)59(79)86-57-52(77)48(73)46(71)41(34-67)82-57/h11,22,35,37-54,56-58,66-77H,2,10,12-14,18,20-21,23-34H2,1,3-9H3/t35-,37+,38+,39?,40-,41-,42+,43-,44+,45-,46-,47+,48+,49+,50+,51-,52-,53+,54-,56+,57+,58-,62+,63-,64-,65+/m1/s1
SMILES C=C[C@@H](O)C#CC#CC[C@H](O)C(CCCCCCC)OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAraliaceaePanax ginseng Ref.
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