input word = C00054538

Metabolite InformationStructural formula
Name 2-Coumaroyl-1,6-digalloylglucose
Formula C29H26O16
Mw 630.12208479
CAS RN 115713-49-0
C_ID C00054538
InChIKey NWXQDDDDBQYZGE-VTULTLKESA-N
InChICode InChI=1S/C29H26O16/c30-15-4-1-12(2-5-15)3-6-21(35)44-26-25(39)24(38)20(11-42-27(40)13-7-16(31)22(36)17(32)8-13)43-29(26)45-28(41)14-9-18(33)23(37)19(34)10-14/h1-10,20,24-26,29-34,36-39H,11H2/b6-3+/t20-,24-,25+,26-,29+/m1/s1
SMILES OC1=C(O)C(O)=CC(C(OC[C@@H]2[C@@H](O)[C@H](O)[C@@H](OC(/C=C/C3=CC=C(O)C=C3)=O)[C@H](OC(C4=CC(O)=C(O)C(O)=C4)=O)O2)=O)=C1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePolygonaceaeRheum sp. Ref.
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