input word = C00002911

Metabolite InformationStructural formula
Name Chebulagic acid
Formula C41H30O27
Mw 954.09744576
CAS RN 23094-71-5
C_ID C00002911 ,
InChIKey HGJXAVROWQLCTP-VAUJNJDDNA-N
InChICode InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)/t12-,18-,22-,30-,31+,33-,34+,41-/m0/s1
SMILES Oc1cc2C(=O)OC[C@H]3[C@@H]4[C@@H]([C@H]([C@@H](O3)OC(=O)c3cc(c(c(c3)O)O)O)OC(=O)c3c5[C@H]([C@@H](C(=O)O4)CC(=O)O)[C@@H](C(=O)Oc5c(c(c3)O)O)O)OC(=O)c3c(c2c(c1O)O)c(c(c(c3)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCombretaceaeTerminalia chebula Ref.
PlantaeCunoniaceaeCunonia macrophylla Ref.
PlantaeFabaceaeCaesalpinia coriana Ref.
PlantaeGeraniaceaeGeranium pratense Ref.
PlantaeNymphaeaceaeNymphaea alba Ref.
PlantaePhyllanthaceaePhyllanthus emblica Ref.
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