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 OC1=C2C(O[C@]3(C4=CC=C(O)C(O)=C4)[C@H](OC(C5=CC(O)=C(O)C(O)=C5)=O)[C@H]2C(C(O[C@@](C6=CC=C(O)C(O)=C6)([H])[C@H](O)[C@@]7([H])C8=C(O[C@]([H])(C9=CC=C(O)C(O)=C9)[C@H](O)C%10)C%10=C(O)C=C8O)=C7C(O)=C%11)=C%11O3)=CC(O)=C1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePolygonaceaeRumex acetosa Ref.
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