(Q7777225)

English

Theaflavin-3-gallate

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

[5,7-dihydroxy-2-[3,4,5-trihydroxy-6-oxo-8-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-1-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

1 reference

based on heuristic

inferred from SMILES

chemical structure

Theaflavin 3-gallate.svg
885 × 720; 78 KB

0 references

mass

716.137734816 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(2S,3S)-5,7-dihydroxy-2-[3,4,5-trihydroxy-6-oxo-8-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-1-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₆H₂₈O₁₆

2 references

imported from Wikimedia project

O=C(OC1CC=2C(O)=CC(O)=CC2OC1C=3C=C(O)C(O)=C4C(=O)C(O)=CC(=CC43)C5OC=6C=C(O)C=C(O)C6CC5O)C7=CC(O)=C(O)C(O)=C7

0 references

isomeric SMILES

Oc1cc(cc(O)c1O)C(=O)O[C@@H]2Cc7c(O)cc(O)cc7O[C@@H]2c4cc3\C=C(/C=C(/O)C(=O)c3c(O)c4O)[C@H]5Oc6cc(O)cc(O)c6C[C@H]5O

1 reference

imported from Wikimedia project

3 references

Estimation of black tea quality by analysis of chemical composition and colour difference of tea infusions

stated in

Influence of catechins and theaflavins on the astringent taste of black tea brews

stated in

On-line high-performance liquid chromatography analysis of the antioxidant activity of phenolic compounds in green and black tea.

Matricaria chamomilla

1 reference

stated in

Distribution of Catechins, Theaflavins, Caffeine, and Theobromine in 77 Teas Consumed in the United States

Mentha piperita piperita

1 reference

stated in

Distribution of Catechins, Theaflavins, Caffeine, and Theobromine in 77 Teas Consumed in the United States

Chamomilla recutita

1 reference

stated in

Distribution of Catechins, Theaflavins, Caffeine, and Theobromine in 77 Teas Consumed in the United States

Identifiers

InChI

InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)34(50-27(18)7-14)12-1-16-17(9-25(44)33(48)30(16)32(47)24(43)2-12)35-29(11-19-21(40)6-15(38)8-28(19)51-35)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

1 reference

stated in

PubChem

InChIKey

GPLOTACQBREROW-WQLSNUALSA-N

2 references

stated in

PubChem

stated in

ChEBI release 2020-09-01

CAS Registry Number

28543-07-9

2 references

imported from Wikimedia project

English Wikipedia

InChIKey

GPLOTACQBREROW-WQLSNUALSA-N

10 April 2021

https://commonchemistry.cas.org/detail?cas_rn=28543-07-9

ChemSpider ID

17216344

1 reference

imported from Wikimedia project

English Wikipedia

PubChem CID

467321

2 references

imported from Wikimedia project

English Wikipedia

matched by identifier from

InChIKey

GPLOTACQBREROW-WQLSNUALSA-N

135458102

1 reference

matched by identifier from

InChIKey

GPLOTACQBREROW-WQLSNUALSA-N

ChEBI ID

140112

mapping relation type

exact match

2 references

stated in

ChEBI release 2019-10-02

matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)34(50-27(18)7-14)12-1-16-17(9-25(44)33(48)30(16)32(47)24(43)2-12)35-29(11-19-21(40)6-15(38)8-28(19)51-35)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

136607

mapping relation type

exact match

1 reference

matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)34(50-27(18)7-14)12-1-16-17(9-25(44)33(48)30(16)32(47)24(43)2-12)35-29(11-19-21(40)6-15(38)8-28(19)51-35)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

1 reference

NMRShiftDB structure ID

20175695

1 reference

matched by identifier from

InChIKey

GPLOTACQBREROW-WQLSNUALSA-N

DSSTox substance ID

DTXSID30951233

1 reference

matched by identifier from

InChIKey

GPLOTACQBREROW-WQLSNUALSA-N

DSSTOX compound identifier

0 references

0 references

0 references

Microsoft Academic ID

2778730274

0 references

(Q7777225)

Theaflavin-3-gallate

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