input word = C00031311

Metabolite InformationStructural formula
Name Scabran G3
(-)-Scabran G3
Formula C28H40O19
Mw 680.2163791
CAS RN 857665-60-2
C_ID C00031311 ,
InChIKey GLKHPOLKBCCZTM-MNYURZOVNA-N
InChICode InChI=1S/C28H40O19/c1-2-9-10-3-4-40-24(39)11(10)6-41-25(9)47-28-23(38)20(35)17(32)14(46-28)8-43-27-22(37)19(34)16(31)13(45-27)7-42-26-21(36)18(33)15(30)12(5-29)44-26/h2-3,6,9,12-23,25-38H,1,4-5,7-8H2/t9-,12-,13-,14-,15-,16-,17-,18+,19+,20+,21-,22-,23-,25+,26-,27+,28+/m1/s1
SMILES C=C[C@@H]1C2=CCOC(=O)C2=CO[C@H]1O[C@@H]1O[C@H](COC2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeGentianaceaeGentiana lutea Ref.
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OrganismGentiana lutea
ReferenceAndo,J.Nat.Med.,61,(2007),269