input word = C00039630

Metabolite InformationStructural formula
Name Liouvilloside A3
(-)-Liouvilloside A3
Formula C56H88O28S2
Mw 1272.49035369
CAS RN 1070406-38-0
C_ID C00039630 ,
InChIKey SPPJHKBXPMSWLF-XIASSOFWNA-N
InChICode InChI=1S/C56H88O28S2/c1-24(2)13-12-18-55(10)46-30(77-27(5)57)21-54(9)29-14-15-33-52(6,7)34(17-19-53(33,8)28(29)16-20-56(46,54)51(65)83-55)79-50-45(37(60)32(22-73-50)84-86(69,70)71)82-47-39(62)38(61)42(26(4)76-47)80-49-41(64)44(36(59)31(78-49)23-74-85(66,67)68)81-48-40(63)43(72-11)35(58)25(3)75-48/h14,25-26,28,30-50,58-64H,1,12-13,15-23H2,2-11H3,(H,66,67,68)(H,69,70,71)/t25-,26-,28+,30+,31-,32-,33+,34+,35-,36-,37+,38+,39-,40-,41-,42-,43+,44+,45-,46-,47+,48+,49+,50+,53-,54+,55+,56-/m1/s1
SMILES C1[C@@H](C([C@H]2[C@](C1)([C@@H]1C(=CC2)[C@]2([C@]3(CC1)[C@H]([C@H](C2)OC(=O)C)[C@@](OC3=O)(CCCC(=C)C)C)C)C)(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[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)OC)O)C)O)COS(=O)(=O)O)O)O)O)OS(=O)(=O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
--Staurocucumis liouviellei Ref.
--Staurocucumis liouvillei Ref.
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