input word = C00033386

Metabolite InformationStructural formula
Name Squarroside IV
(-)-Squarroside IV
Formula C59H96O26
Mw 1220.61898324
CAS RN 288840-57-3
C_ID C00033386 ,
InChIKey BFDCYJDSZVTVGO-SRMXNFHBNA-N
InChICode InChI=1S/C59H96O26/c1-24-34(63)46(83-49-43(72)40(69)36(65)28(21-61)79-49)45(74)51(77-24)84-47-38(67)30(81-48-42(71)39(68)35(64)27(20-60)78-48)23-76-52(47)82-33-12-13-56(6)31(55(33,4)5)11-14-58(8)32(56)10-9-25-26-19-54(2,3)15-17-59(26,18-16-57(25,58)7)53(75)85-50-44(73)41(70)37(66)29(22-62)80-50/h9,24,26-52,60-74H,10-23H2,1-8H3/t24-,26-,27+,28+,29+,30-,31-,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,50-,51-,52-,56-,57+,58+,59-/m0/s1
SMILES C1(CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@]([C@@]1(CC2)C)(CC[C@@H]1[C@@]3(CC[C@@H](C1(C)C)O[C@@H]1OC[C@@H]([C@@H]([C@@H]1O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)(C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeRanunculaceaeThalictrum squarrosum Ref.
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