input word = C00046688

Metabolite InformationStructural formula
Name Cucumarioside G2
Formula C48H74O23S
Mw 1050.4341594
CAS RN 139307-93-0
C_ID C00046688 ,
InChIKey HCSHSQNAFMRKNJ-UHFFFAOYNA-N
InChICode InChI=1S/C48H74O23S/c1-19(2)29-24-15-47(7)22-9-10-27-45(4,5)28(12-13-46(27,6)21(22)11-14-48(29,47)44(57)66-24)67-43-39(31(52)26(18-63-43)71-72(58,59)60)70-41-33(54)32(53)36(20(3)64-41)68-42-35(56)38(30(51)25(16-49)65-42)69-40-34(55)37(61-8)23(50)17-62-40/h9,20-21,23-43,49-56H,1,10-18H2,2-8H3,(H,58,59,60)/t20-,21+,23+,24+,25-,26-,27-,28+,29+,30+,31-,32+,33-,34+,35+,36-,37-,38+,39+,40+,41-,42-,43+,46-,47+,48-/m0/s1
SMILES [C@H]1([C@H]([C@@H](CO[C@@H]1O[C@@H]1[C@@H]([C@@H](O[C@H]([C@@H]1O)O[C@H]1[C@@H](O[C@H]([C@H]([C@H]1O)O)O[C@H]1[C@H](OC[C@@H]([C@@H]1O)OS(=O)(=O)O)O[C@@H]1CC[C@@]2([C@H](C1(C)C)CC=C1[C@H]2CC[C@]23[C@@]1(C[C@H]([C@H]2C(=C)C)OC3=O)C)C)C)CO)O)O)OC)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
--Pentamera calcigera Ref.
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OrganismPentamera calcigera
ReferenceAvilov,J.Nat.Prod.,63,(2000),65