input word = C00056415

Metabolite InformationStructural formula
Name Medicoside J
Formula C52H82O23
Mw 1074.52468893
CAS RN 107195-79-9
C_ID C00056415
InChIKey RGODFMYPYMBLGX-ZXHSETMMSA-N
InChICode InChI=1S/C52H82O23/c1-20-39(72-43-36(62)31(57)26(55)18-68-43)35(61)38(64)44(70-20)73-40-32(58)27(56)19-69-46(40)75-42(65)23-15-51(6)24(22-14-48(2,3)12-10-21(22)23)8-9-29-49(4)16-25(54)41(52(7,47(66)67)30(49)11-13-50(29,51)5)74-45-37(63)34(60)33(59)28(17-53)71-45/h8,20-23,25-41,43-46,53-64H,9-19H2,1-7H3,(H,66,67)/t20-,21?,22+,23-,25-,26+,27-,28+,29+,30+,31-,32-,33+,34-,35-,36+,37+,38+,39-,40+,41-,43-,44-,45-,46+,49+,50+,51+,52-/m0/s1
SMILES C[C@@H]1O[C@@H](O[C@H]2[C@@H](OC(=O)[C@H]3C[C@]4(C)C(=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)[C@@H]6CC[C@]54C)[C@@H]4CC(C)(C)CCC34)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeFabaceaeMedicago sativa Ref.
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