ChemFOnt: Showing chemical card for Tannin (CFc000002560)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:47:28 UTC

Chemfont ID

CFc000002560

Molecule Identification

Common Name

Tannin

Definition

2037

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Tannic acids	MeSH
Acids, tannic	MeSH
Acid, tannic	MeSH
Tannins	MeSH

Chemical Formula

C₇₆H₅₂O₄₆

Average Molecular Weight

1701.1985

Monoisotopic Molecular Weight

1700.172974276

IUPAC Name

2,3-dihydroxy-5-[({3,4,5,6-tetrakis[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]oxan-2-yl}methoxy)carbonyl]phenyl 3,4,5-trihydroxybenzoate

Traditional Name

tannins

CAS Registry Number

1401-55-4

SMILES

OC1=CC(=CC(O)=C1O)C(=O)OC1=CC(=CC(O)=C1O)C(=O)OCC1OC(OC(=O)C2=CC(O)=C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2)C(OC(=O)C2=CC(O)=C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2)C(OC(=O)C2=CC(O)=C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2)C1OC(=O)C1=CC(O)=C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1

InChI Identifier

InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2

InChI Key

LRBQNJMCXXYXIU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Tertiary aliphatic amine
Tertiary amine
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0005790)

Food

Beverage

Fermented beverage

Beer (FooDB: FOOD00268)

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)

Pome

Quince (FooDB: FOOD00069)

Vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Olive (FooDB: FOOD00121)

Root vegetable

Chicory (FooDB: FOOD00049)

Tuber

Potato (FooDB: FOOD00175)

Other vegetable

Sacred lotus (FooDB: FOOD00402)
Carob (FooDB: FOOD00321)

Shoot vegetable

American pokeweed (FooDB: FOOD00437)

Soy

Soy bean (FooDB: FOOD00085)

Ginkgo nuts (FooDB: FOOD00367)

Tea

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Not Available

Industrial application

Manufacturing industry

Material processing agent

Solid material processing agent

Protective agent

Antioxidant (HMDB: HMDB0005790)
Antioxidant (HMDB: HMDB0005790)

Coloring agent

Fluorescent agent

Beta-blocker (HMDB: HMDB0005790)
Immunological adjuvant (HMDB: HMDB0005790)
Immunosuppressive Agent (HMDB: HMDB0005790)

Antiviral agent (HMDB: HMDB0005790)
Astringent (HMDB: HMDB0005790)

Pharmaceutical industry

Antidote (HMDB: HMDB0005790)
Hepatoprotective (HMDB: HMDB0005790)

Flavor (HMDB: HMDB0005790)

Agriculture

Pesticide (HMDB: HMDB0005790)

Indirect biological role

Chelator (HMDB: HMDB0005790)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.41 g/L	ALOGPS
logP	4.73	ALOGPS
logP	13.51	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	7.61	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	36	ChemAxon
Hydrogen Donor Count	25	ChemAxon
Polar Surface Area	777.98 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	393.57 m³·mol⁻¹	ChemAxon
Polarizability	160.49 Å³	ChemAxon
Number of Rings	11	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0258711

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001111

KNApSAcK ID

Not Available

Chemspider ID

17286666

KEGG Compound ID

C13452

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16129878

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Tannin (CFc000002560)

MOL for CFc000002560 (Tannin)

3D MOL for CFc000002560 (Tannin)

3D SDF for CFc000002560 (Tannin)

3D-SDF for CFc000002560 (Tannin)

PDB for CFc000002560 (Tannin)

3D PDB for CFc000002560 (Tannin)

SMILES for CFc000002560 (Tannin)

INCHI for CFc000002560 (Tannin)

Structure for CFc000002560 (Tannin)

3D Structure for CFc000002560 (Tannin)