MiMeDB: Showing metabocard for Quinate (MMDBc0030336)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 00:04:05 UTC

Update Date

2024-10-15 21:36:01 UTC

Metabolite ID

MMDBc0030336

Metabolite Identification

Common Name

Quinate

Description

Quinic acid is a cyclitol, a cyclic polyol. It is a crystalline acid obtained from cinchona bark, coffee beans, and other plant products and made synthetically by hydrolysis of chlorogenic acid. Quinic acid is also implicated in the perceived acidity of coffee. It is a constituent of the tara tannins.; This acid is a versatile chiral starting material for the synthesis of new pharmaceuticals. A new medicament for the treatment of influenza A and B strains called Tamiflu has been successfully developed and launched into the market.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Chinic acid	ChEBI
D-Quinic acid	ChEBI
Kinic acid	ChEBI
(-)-Quinic acid	Kegg
Chinate	Generator
D-Quinate	Generator
Kinate	Generator
(-)-Quinate	Generator
Quinate	Generator
(1alpha,3R,4alpha,5R)-1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid	HMDB
(1Α,3R,4α,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid	HMDB
1,3,4,5-Tetrahydroxycyclohexane-1-carboxylic acid	HMDB
1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid	HMDB
D-(-)-Quinic acid	HMDB
Hexahydro-1,3,4,5-tetrahydroxybenzoic acid	HMDB
Quinic acid	ChEBI

Molecular Formula

C₇H₁₂O₆

Average Mass

192.1666

Monoisotopic Mass

192.063388116

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

17230-85-2

SMILES

Not Available

InChI Identifier

InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1

InChI Key

AAWZDTNXLSGCEK-WYWMIBKRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, And 5, as well as a carboxylic acid at position 1.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Quinic acids and derivatives

Alternative Parents

Substituents

Quinic acid
Cyclohexanol
Hydroxy acid
Alpha-hydroxy acid
Tertiary alcohol
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

quinic acid (CHEBI:17521 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Not Available

Spectra

Not Available

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Feces
Placenta
Saliva
Spleen

Tissue Locations

Placenta
Spleen

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference
Prostate cancer		Association	Human Blood	HMDB	19212411

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	37	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown
Eukaryota/Fungi	Ascomycota	3	Human feces
Eukaryota/Fungi	Basidiomycota	1	Human feces
Bacteria	Actinobacteria	3

Exposure Sources

Source Type	Activity	Data Source	Reference
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified								HMDB
Human Blood	Detected and Quantified	0.5	0.0	1.0	uM	Adult (>18 years old)	Both	Prostate Cancer	HMDB	19212411
Human Placenta	Detected but not Quantified					Not Specified	Not Specified	Normal	HMDB	34986597
Human Spleen	Detected but not Quantified					Not Specified	Not Specified	Normal	HMDB	34986597
Human Saliva	Detected but not Quantified					Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified					Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified					Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified					Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified					Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified					Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified					Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified					Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified					Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified					Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Feces	Detected but not Quantified					Not Specified	Not Specified	Normal	HMDB	20669995
Human Feces	Detected but not Quantified					Infant (0-1 year old)	Both	Normal	HMDB	22411374
Human Blood	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	24740205
Human Blood	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	24801555
Human Blood	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	25762808
Human Blood	Detected but not Quantified					Adult (>18 years old)	Female	Normal	HMDB	27355821
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	27543620
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	25037050
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	29808030

External Links

HMDB ID

HMDB0003072

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Quinic_acid

METLIN ID

Not Available

PubChem Compound

6508

PDB ID

Not Available

ChEBI ID

17521

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Akesson C, Lindgren H, Pero RW, Leanderson T, Ivars F: Quinic acid is a biologically active component of the Uncaria tomentosa extract C-Med 100. Int Immunopharmacol. 2005 Jan;5(1):219-29. doi: 10.1016/j.intimp.2004.09.028. [PubMed:15589483 ]
Wittemer SM, Ploch M, Windeck T, Muller SC, Drewelow B, Derendorf H, Veit M: Bioavailability and pharmacokinetics of caffeoylquinic acids and flavonoids after oral administration of Artichoke leaf extracts in humans. Phytomedicine. 2005 Jan;12(1-2):28-38. doi: 10.1016/j.phymed.2003.11.002. [PubMed:15693705 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Showing metabocard for Quinate (MMDBc0030336)

MOL for #<Metabolite:0x00007fdb5014c688>

3D MOL for #<Metabolite:0x00007fdb5014c688>

3D SDF for #<Metabolite:0x00007fdb5014c688>

3D-SDF for #<Metabolite:0x00007fdb5014c688>

PDB for #<Metabolite:0x00007fdb5014c688>

3D PDB for #<Metabolite:0x00007fdb5014c688>

SMILES for #<Metabolite:0x00007fdb5014c688>

INCHI for #<Metabolite:0x00007fdb5014c688>

Structure for #<Metabolite:0x00007fdb5014c688>

3D Structure for #<Metabolite:0x00007fdb5014c688>