chempirical

Theaflavin-3-gallate

C36H28O16CAS 30462-34-1716.60 g/mol

Open in Covalent MOL file
OOHOOHOHOOHOOHOOHHOHOHOHOOH
AlcoholEsterEtherPhenol

Properties

Molecular formula
C36H28O16
Molar mass
716.60 g/mol
Exact mass
716.1377 Da
logP
3.19Crippen estimate
Polar surface area
284.4 Ų
H-bond donors / acceptors
11 / 16
Rotatable bonds
4
Stereocentres
R, R, R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
30462-34-1
SMILES
O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(=O)c2c(O)c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)c2c1)c1cc(O)c(O)c(O)c1
InChIKey
KMJPKUVSXFVQGZ-WQLSNUALSA-N
InChI
InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)35(51-27(18)7-14)17-9-25(44)33(48)30-16(17)1-12(2-24(43)32(30)47)34-29(11-19-21(40)6-15(38)8-28(19)50-34)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t26-,29-,34-,35-/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

12 names
  • Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-2-[1-[(2R,3R)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzocyclohepten-8-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester
  • Benzoic acid, 3,4,5-trihydroxy-, 2-[1-(3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-5-oxo-5H-benzocyclohepten-8-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, [2R-[2α(2R*,3R*),3α]]-
  • Gallic acid, monoester with 3,4,6-trihydroxy-1,8-bis(3,5,7-trihydroxy-2-chromanyl)-5H-benzocyclohepten-5-one
  • Gallic acid, monoester with 3,4,6-trihydroxy-1,8-bis(3α,5,7-trihydroxy-2α-chromanyl)-5H-benzocyclohepten-5-one
  • Theaflavin monogallate
  • Theaflavin 3-gallate
  • Theaflavin monogallate A
  • (-)-Theaflavin monogallate A
  • Theaflavin 2A
  • Theaflavin 2
  • Theaflavin 3-O-gallate
  • TF2A

Work with Theaflavin-3-gallate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Theaflavin 330462-35-290 % similar Theaflavin4670-05-777 % similar (-)-Gallocatechin gallate4233-96-970 % similar Tea extract84650-60-270 % similar Epigallocatechin gallate989-51-570 % similar Epicatechin gallate1257-08-563 % similar (-)-Catechin gallate130405-40-263 % similar (-)-Gallocatechin3371-27-556 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Theaflavin 3′-gallate28543-07-9

Elsewhere

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