ContaminantDB: Theogallinin

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 04:18:17 UTC

Update Date

2016-11-09 01:20:58 UTC

Accession Number

CHEM033617

Identification

Common Name

Theogallinin

Class

Small Molecule

Description

Theogallinin is found in tea. Fermentation produced isolated from black tea.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-[({6'-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2',3',4,4',5,6-hexahydroxy-[1,1'-biphenyl]-2-yl}oxy)carbonyl]-1,4,5-trihydroxycyclohexane-1-carboxylate	HMDB

Chemical Formula

C₃₆H₃₂O₂₁

Average Molecular Mass

800.627 g/mol

Monoisotopic Mass

800.144 g/mol

CAS Registry Number

144207-58-9

IUPAC Name

3-(2-{6-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2,3,4-trihydroxyphenyl}-3,4,5-trihydroxyphenoxycarbonyl)-1,4,5-trihydroxycyclohexane-1-carboxylic acid

Traditional Name

3-(2-{6-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2,3,4-trihydroxyphenyl}-3,4,5-trihydroxyphenoxycarbonyl)-1,4,5-trihydroxycyclohexane-1-carboxylic acid

SMILES

OC1CC(O)(CC(C1O)C(=O)OC1=CC(O)=C(O)C(O)=C1C1=C(O)C(O)=C(O)C=C1C1OC2=C(CC1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C2)C(O)=O

InChI Identifier

InChI=1S/C36H32O21/c37-11-3-15(38)12-6-23(57-33(50)10-1-16(39)27(45)17(40)2-10)32(55-21(12)4-11)13-5-18(41)28(46)30(48)24(13)25-22(7-19(42)29(47)31(25)49)56-34(51)14-8-36(54,35(52)53)9-20(43)26(14)44/h1-5,7,14,20,23,26,32,37-49,54H,6,8-9H2,(H,52,53)

InChI Key

QULCNHZMLDVYJM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Complex tannins

Direct Parent

Complex tannins

Alternative Parents

Substituents

Complex tannin
Catechin gallate
Epigallocatechin
Catechin
3'-hydroxyflavonoid
Hydroxyflavonoid
Flavan-3-ol
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavan
Biphenol
Quinic acid
Galloyl ester
Biphenyl
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
M-hydroxybenzoic acid ester
Benzopyran
Chromane
Benzoate ester
Phenol ester
1-benzopyran
Benzenetriol
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Pyrogallol derivative
Phenoxy compound
Benzoyl
Phenol
Alkyl aryl ether
Cyclohexanol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Hydroxy acid
Alpha-hydroxy acid
Cyclitol or derivatives
Monocyclic benzene moiety
Benzenoid
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Oxacycle
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Ether
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.81 g/L	ALOGPS
logP	1.9	ALOGPS
logP	1.47	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	2.86	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	382.35 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	185.79 m³·mol⁻¹	ChemAxon
Polarizability	72.06 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_8) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_9) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_10) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_11) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_12) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_13) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_14) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f80-0900011520-9757b04b4d5e180e92ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fki-0900000200-02c62dadf7e47f76e6c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fki-1910000200-bb02a4c0b6c08d4934aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052b-0200000900-873e5aebcc3eb73b6e70	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00vs-0620011900-6ba6f3d07b466d8e3710	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00or-0901100100-5e2ca1bf1987aed21704	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0500001900-698d77d4f3e8565263c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0300011900-1d3fc250d490340a3e37	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-2700000900-28f5cd8f336484e58a18	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0kui-0000000920-c489ff6828c1764d9d39	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f8i-0000002910-672993d22cef887c2c5b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f7k-7900044400-2aa406d81d439c4b1ebc	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0040434

FooDB ID

FDB020168

Phenol Explorer ID

Not Available

KNApSAcK ID

C00009347

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

35014945

ChEBI ID

Not Available

PubChem Compound ID

131752820

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

Theogallinin (CHEM033617)

Structure for CHEM033617: Theogallinin