ChemFOnt: Showing chemical card for Amlaic acid (CFc000017336)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:07:16 UTC

Chemfont ID

CFc000017336

Molecule Identification

Common Name

Amlaic acid

Definition

Amlaic acid is found in fruits. Amlaic acid is a constituent of the leaves of Phyllanthus emblica (emblic)

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Amlaate	Generator
Methyl 2-propenyl tetrasulphide	HMDB
Allyl methyl tetrasulfide	HMDB
11,12,13,22-Tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-19-(3,4,5-trihydroxybenzoyloxy)-2,5,17,20-tetraoxatetracyclo[16.3.1.0⁴,⁹.0¹⁰,¹⁵]docosa-10,12,14-triene-8-carboxylate	HMDB

Chemical Formula

C₂₇H₂₄O₁₉

Average Molecular Weight

652.4681

Monoisotopic Molecular Weight

652.091178586

IUPAC Name

11,12,13,22-tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-19-(3,4,5-trihydroxybenzoyloxy)-2,5,17,20-tetraoxatetracyclo[16.3.1.0⁴,⁹.0¹⁰,¹⁵]docosa-10(15),11,13-triene-8-carboxylic acid

Traditional Name

11,12,13,22-tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-19-(3,4,5-trihydroxybenzoyloxy)-2,5,17,20-tetraoxatetracyclo[16.3.1.0⁴,⁹.0¹⁰,¹⁵]docosa-10(15),11,13-triene-8-carboxylic acid

CAS Registry Number

17278-02-3

SMILES

OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=C(C4C(CC(=O)OC4C(=O)OC1C2O)C(O)=O)C(O)=C(O)C(O)=C3

InChI Identifier

InChI=1S/C27H24O19/c28-5-12-20-19(36)22(27(42-12)46-24(39)6-1-9(29)16(33)10(30)2-6)45-25(40)8-3-11(31)17(34)18(35)14(8)15-7(23(37)38)4-13(32)43-21(15)26(41)44-20/h1-3,7,12,15,19-22,27-31,33-36H,4-5H2,(H,37,38)

InChI Key

KFDXRACNJCIDON-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Not Available

Direct Parent

Tannins

Alternative Parents

Substituents

Tannin
Pentacarboxylic acid or derivatives
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Pyrogallol derivative
Benzenetriol
Benzoic acid or derivatives
Benzoyl
Delta_valerolactone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Delta valerolactone
Monosaccharide
Oxane
Monocyclic benzene moiety
Benzenoid
Lactone
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Polyol
Alcohol
Carbonyl group
Organic oxygen compound
Primary alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036349)
Cytoplasm (HMDB: HMDB0036349)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036349)

Source

Exogenous

Exogenous (HMDB: HMDB0036349)

Food

Food (HMDB: HMDB0036349)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0036349)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036349)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	9.34 g/L	ALOGPS
logP	1.61	ALOGPS
logP	-0.27	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.17	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	313.57 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	139.45 m³·mol⁻¹	ChemAxon
Polarizability	58.2 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0036349

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015223

KNApSAcK ID

C00055375

Chemspider ID

74886456

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

525329

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Amlaic acid (CFc000017336)

MOL for CFc000017336 (Amlaic acid)

3D MOL for CFc000017336 (Amlaic acid)

3D SDF for CFc000017336 (Amlaic acid)

3D-SDF for CFc000017336 (Amlaic acid)

PDB for CFc000017336 (Amlaic acid)

3D PDB for CFc000017336 (Amlaic acid)

SMILES for CFc000017336 (Amlaic acid)

INCHI for CFc000017336 (Amlaic acid)

Structure for CFc000017336 (Amlaic acid)

3D Structure for CFc000017336 (Amlaic acid)