1,2,3,4,6-pentagalloylglucose

Chemical Formula:

C₄₁H₃₂O₂₆

Molecular Weight:

940.688 Daltons

Monoisotopic Mass:

940.1181812018001 Daltons

SMILES:

C(OC(C1(=CC(O)=C(O)C(O)=C1))=O)C5(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(OC(=O)C4(=CC(O)=C(O)C(O)=C4))5)OC(C6(C=C(O)C(O)=C(O)C=6))=O)

InChI:

1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41+/m1/s1

InChIKey:

QJYNZEYHSMRWBK-NIKIMHBISA-N

Synonyms

1,2,3,4,6-pentakis-O-galloyl-β-D-glucose

Databases

MetaCyc: 12346-PENTAKIS-O-GALLOYL-BETA-D-GLUC

ChemSpider: 58735

PubChem (CID): 65238

ChEBI: 18082

KEGG: C04576

CAS: 14937-32-7

Seed: cpd02785

MetaNetX: MNXM93770