input word = C00041062

Metabolite InformationStructural formula
Name Methyl tormentate
Formula C31H50O5
Mw 502.36582471
CAS RN 13850-15-2
C_ID C00041062 ,
InChIKey RQWXHGLRDYGNGZ-YPXOFPFSNA-N
InChICode InChI=1S/C31H50O5/c1-18-11-14-31(25(34)36-8)16-15-28(5)19(23(31)30(18,7)35)9-10-22-27(4)17-20(32)24(33)26(2,3)21(27)12-13-29(22,28)6/h9,18,20-24,32-33,35H,10-17H2,1-8H3/t18-,20-,21+,22-,23-,24+,27+,28-,29-,30-,31+/m1/s1
SMILES [C@@H]1([C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@](CC2)(CC[C@H]([C@]1(O)C)C)C(=O)OC)C)C)C)(C)C)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCecropiaceaeMusanga cecropioides Ref.
PlantaeCecropiaceaeMyrianthus serratus Ref.
PlantaeRosaceaeRosa laevigata Ref.
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OrganismRosa laevigata
ReferenceFang, et al., Phytochemistry, 30, (1991), 3383