input word = C00013150

Metabolite InformationStructural formula
Name Triptofordinine A 2
[3R-[3alpha,4alpha,5alpha,5aalpha,6alpha(Z),9beta,9aalpha,10R*]]-10-(Acetyloxy)-5a-[(acetyloxy)methyl]-5-(benzoyloxy)octahydro-9-hydroxy-2,2,9-trimethyl-6-[(1-oxo-3-phenyl-2-propenyl)oxy]-2H-3,9a-methano-1-benzoxepin-4-yl ester 3-pyridinecarboxylic acid
Formula C41H43NO12
Mw 741.27852585
CAS RN 112571-89-8
C_ID C00013150 ,
InChIKey HDEHKRKYWFVKMW-UHFFFAOYNA-N
InChICode InChI=1S/C41H43NO12/c1-25(43)49-24-40-30(51-31(45)19-18-27-13-8-6-9-14-27)20-21-39(5,48)41(40)34(50-26(2)44)32(38(3,4)54-41)33(52-37(47)29-17-12-22-42-23-29)35(40)53-36(46)28-15-10-7-11-16-28/h6-19,22-23,30,32-35,48H,20-21,24H2,1-5H3/b19-18+/t30-,32+,33+,34-,35+,39+,40-,41-/m0/s1
SMILES O1[C@]23[C@]([C@@H]([C@@H]([C@@H](C1(C)C)[C@@H]3OC(=O)C)OC(=O)c1cccnc1)OC(=O)c1ccccc1)([C@H](CC[C@@]2(C)O)OC(=O)/C=C/c1ccccc1)COC(=O)C
Start Substs in Alk. Biosynthesis (Prediction) L-Asp L-His
Organism
Kingdom Family Species Reference
PlantaeCelastraceaeTripterygium wilfordii var. regelii Ref.
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OrganismTripterygium wilfordii var. regelii
ReferenceTakaishi,Phytochem.,26,(1987),2581