input word = C00055200

Metabolite InformationStructural formula
Name Cloversaponin III
Formula C42H64O16
Mw 824.419436
CAS RN 143519-24-8
C_ID C00055200
InChIKey MRCUXANWZBIWNS-QBOCVKNWSA-N
InChICode InChI=1S/C42H64O16/c1-37(36(53)54)15-20-19-7-8-23-39(3)11-10-25(40(4,18-44)22(39)9-12-42(23,6)41(19,5)14-13-38(20,2)24(45)16-37)56-35-32(29(49)28(48)31(57-35)33(51)52)58-34-30(50)27(47)26(46)21(17-43)55-34/h7,20-23,25-32,34-35,43-44,46-50H,8-18H2,1-6H3,(H,51,52)(H,53,54)/t20-,21+,22+,23+,25-,26+,27-,28-,29-,30+,31-,32+,34-,35+,37-,38+,39-,40+,41+,42+/m0/s1
SMILES OC([C@](C[C@]1([H])[C@@]2(C)CC[C@]3(C)C1=CC[C@@]4([H])[C@@]3(C)CC[C@]5([H])[C@]4(C)CC[C@H](O[C@H]6[C@H](O[C@H]7[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O7)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O6)[C@]5(C)CO)(C)CC2=O)=O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeFabaceaeTrifolium repens Ref.
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