input word = C00055051

Metabolite InformationStructural formula
Name Cinnamtannin B1 3-gallate
Formula C52H40O22
Mw 1016.20112297
CAS RN 1245386-51-9
C_ID C00055051
InChIKey PTILAZABZDCMMW-MNHHKMPBSA-N
InChICode InChI=1S/C52H40O22/c53-21-12-30(61)38-36(13-21)73-52(20-3-6-25(56)29(60)11-20)50(72-51(69)19-9-33(64)44(67)34(65)10-19)43(38)41-37(74-52)16-32(63)40-42(45(68)47(71-49(40)41)18-2-5-24(55)28(59)8-18)39-31(62)15-26(57)22-14-35(66)46(70-48(22)39)17-1-4-23(54)27(58)7-17/h1-13,15-16,35,42-43,45-47,50,53-68H,14H2/t35-,42+,43-,45-,46-,47-,50-,52+/m1/s1
SMILES O=C(O[C@@H]1[C@@H]2c3c(O)cc(O)cc3O[C@@]1(c1ccc(O)c(O)c1)Oc1cc(O)c3c(c12)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]3c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2)c1cc(O)c(O)c(O)c1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePolygonaceaeRumex acetosa Ref.
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