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Tris-galloyl-hhdp-hexose

C27H24O18 636.5 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 Tris-galloyl-hhdp-hexose
Alternative name castalagin,vescalagin
Formula C27H24O18
Formula Weight 636.50 g/mol
Molecular Weight 636.50 g/mol
Monoisotopic Mass 636.096000 g/mol
InChI Key UHDJFCOJSFPKML-UOAHBSSISA-N
IUPAC (3S,4S)-3,4-dihydroxy-3-(3,4,5-trihydroxybenzoyl)-1,5-bis(3,4,5-trihydroxyphenyl)-4-[(1R,2R)-1,2,3-trihydroxypropyl]pentane-1,2,5-trione
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 90116889
KEGG C03582
FooDB FDB018931
DrugBank DB02709
ChEBI 704619
BioCyc CPD-83
METLIN 7044.0