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Pentagalloyl hexose

C41H32O26 940.7 g/mol
H O O O O H O H H O O H O H O H O H O H O H O O O O H O H O H O O H H O H O O O O O
Name Pentagalloyl hexose
Alternative name castalagin,vescalagin
Formula C41H32O26
Formula Weight 940.70 g/mol
Molecular Weight 940.70 g/mol
Monoisotopic Mass 940.118000 g/mol
InChI Key YZSOOCHSOBMOTH-UHFFFAOYSA-N
IUPAC [3,4,5,6-tetrahydroxy-2-(hydroxymethyl)-3,4,5,6-tetrakis(3,4,5-trihydroxybenzoyl)oxan-2-yl]-(3,4,5-trihydroxyphenyl)methanone
InChI InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42-57H,4H2
SMILES OC1C2OC(=O)C3=C(C(O)=C(O)C(O)=C13)C1=C3C(=C(O)C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC1COC(=O)C4=C(C(O)=C(O)C(O)=C4)C4=C(C=C(O)C(O)=C4O)C(=O)OC1C2OC3=O
Food Berry, 
Food Source Strawberry, 
Family Phenolic
Class Tannin
Subclass Group Hydrolizable tannin
Subclass Gallotannin
Metabolite Valerolactone metabolite
CASNO No CAS
HMDB HMDB0030602
PubChem 129850055
KEGG C03582
FooDB FDB018931
DrugBank DB02709
ChEBI 704619
BioCyc CPD-83
METLIN 7044.0