1,2,3,6-tetrakis-O-galloyl-β-D-glucose

Chemical Formula:

C₃₄H₂₈O₂₂

Molecular Weight:

788.582 Daltons

Monoisotopic Mass:

788.107222585 Daltons

SMILES:

C(OC(C1(=CC(O)=C(O)C(O)=C1))=O)C4(OC(C(OC(C2(C=C(O)C(O)=C(O)C=2))=O)C(OC(=O)C3(C=C(O)C(O)=C(O)C=3))C(O)4)OC(C5(C=C(O)C(O)=C(O)C=5))=O)

InChI:

1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-27(47)28(54-31(49)11-3-16(37)24(44)17(38)4-11)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28+,29-,34+/m1/s1

InChIKey:

RATQVALKDAUZBW-XPMKZLBQSA-N

Synonyms

1,2,3,6-tetra-O-gallose-β-D-glucopyranose

Databases

MetaCyc: 1236-TETRAKIS-O-GALLOYL-BETA-D-GLUCOS

HMDB: HMDB39188

ChemSpider: 65940

PubChem (CID): 73178

ChEBI: 17527

KEGG: C04516

RefMet: 1,2,3,6-Tetrakis-O-galloyl-beta-D-glucose

Seed: cpd02748

MetaNetX: MNXM3772