input word = C00057317

Metabolite InformationStructural formula
Name Oleragenoside
Formula C42H64O16
Mw 824.419436
CAS RN 274677-98-4
C_ID C00057317
InChIKey QUKCKUMUBOPETR-RQBYSGHOSA-N
InChICode InChI=1S/C42H64O16/c1-37(2)11-13-42(36(54)58-34-29(50)26(47)25(46)22(17-43)55-34)14-12-40(5)19(20(42)15-37)7-8-24-38(3)16-21(45)32(39(4,18-44)23(38)9-10-41(24,40)6)57-35-30(51)27(48)28(49)31(56-35)33(52)53/h7,18,20-32,34-35,43,45-51H,8-17H2,1-6H3,(H,52,53)/t20-,21-,22+,23+,24+,25+,26-,27-,28-,29+,30+,31-,32-,34-,35-,38-,39-,40+,41+,42-/m0/s1
SMILES C[C@@]12CC[C@@]3(C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=O)CCC(C)(C)C[C@@]3([H])C1=CC[C@]5([H])[C@@]6(C)C[C@H](O)[C@H](O[C@H]7[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O7)[C@@](C)(C=O)[C@@]([H])6CC[C@@]25C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeChenopodiaceaeSpinacia oleracea Ref.
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