input word = C00055127

Metabolite InformationStructural formula
Name 3-trans-Caffeoyltormentic acid
Formula C39H54O8
Mw 650.3818687
CAS RN 144604-16-0
C_ID C00055127
InChIKey MFPIVTNHMCQSEM-NEXBUHEBSA-N
InChICode InChI=1S/C39H54O8/c1-22-14-17-39(33(44)45)19-18-36(5)24(31(39)38(22,7)46)10-12-29-35(4)21-27(42)32(34(2,3)28(35)15-16-37(29,36)6)47-30(43)13-9-23-8-11-25(40)26(41)20-23/h8-11,13,20,22,27-29,31-32,40-42,46H,12,14-19,21H2,1-7H3,(H,44,45)/b13-9+/t22-,27-,28+,29-,31-,32+,35+,36-,37-,38-,39+/m1/s1
SMILES C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)/C=C/c6ccc(O)c(O)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeRosaceaeEriobotrya japonica Ref.
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