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.
PlantaeFagaceaeCastanea sativa Ref.
PlantaeGeraniaceaeGeranium pratense Ref.
PlantaeNymphaeaceaeNymphaea alba Ref.
PlantaePhyllanthaceaePhyllanthus emblica Ref.
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