MiMeDB: Showing metabocard for benzoin (MMDBc0032964)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:29:09 UTC

Update Date

2024-09-28 01:45:22 UTC

Metabolite ID

MMDBc0032964

Metabolite Identification

Common Name

benzoin

Description

(±)-Benzoin is a flavouring ingredient.Benzoin is an organic compound with the formula PhCH(OH)C(O)Ph. It is a hydroxy ketone attached to two phenyl groups. It appears as off-white crystals, with a light camphor-like odor. Benzoin is synthesized from benzaldehyde in the benzoin condensation. It is chiral and it exists as a pair of enantiomers: (R)-benzoin and (S)-benzoin. (Wikipedia

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxy-1,2-diphenylethanone	ChEBI
2-Hydroxy-2-phenylacetophenone	ChEBI
alpha-Hydroxy-alpha-phenylacetophenone	ChEBI
alpha-Hydroxybenzyl phenyl ketone	ChEBI
Benzoylphenylcarbinol	ChEBI
Hydroxy-2-phenyl acetophenone	ChEBI
PHCH(OH)COPH	ChEBI
PHCOCH(OH)PH	ChEBI
Phenyl-alpha-hydroxybenzyl ketone	ChEBI
Phenylbenzoyl carbinol	ChEBI
Benzoin tincture	Kegg
a-Hydroxy-a-phenylacetophenone	Generator
Α-hydroxy-α-phenylacetophenone	Generator
a-Hydroxybenzyl phenyl ketone	Generator
Α-hydroxybenzyl phenyl ketone	Generator
Phenyl-a-hydroxybenzyl ketone	Generator
Phenyl-α-hydroxybenzyl ketone	Generator
(+-)-Benzoin	HMDB
(RS)-Benzoin	HMDB
2-Hydroxy-1,2-diphenylethanone, 9ci	HMDB
2-Hydroxy-2-phenyl-acetophenone	HMDB
alpha -Hydroxy-alpha -phenylacetophenone	HMDB
alpha -Hydroxybenzyl phenyl ketone	HMDB
alpha-Hydroxy-a-phenylacetophenone	HMDB
DL-Benzoin	HMDB
FEMA 2132	HMDB
Phenyl-alpha -hydroxybenzyl ketone	HMDB
2 Hydroxy 1,2 diphenylethanone	MeSH, HMDB

Molecular Formula

C₁₄H₁₂O₂

Average Mass

212.2439

Monoisotopic Mass

212.083729628

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

119-53-9

SMILES

Not Available

InChI Identifier

InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H

InChI Key

ISAOCJYIOMOJEB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoins. These are organic compounds containing a 1,2-hydroxy ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Benzoins

Direct Parent

Benzoins

Alternative Parents

Substituents

Benzoin
Alkyl-phenylketone
Phenylketone
Benzoyl
Aryl ketone
Aryl alkyl ketone
Acyloin
Monocyclic benzene moiety
Benzenoid
Alpha-hydroxy ketone
Secondary alcohol
Ketone
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Aromatic alcohol
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

benzoins (CHEBI:17682 )
benzoin (CPD-13933 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Not Available

Spectra

Not Available

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192023	Sulfotransferase family cytosolic 2B member 1	Enzyme	O00204	Homo sapiens
MMDBp0192140	UDP-glucuronosyltransferase 1-1	Enzyme	P22309	Homo sapiens

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown
Bacteria	Proteobacteria	1	Human ; Human subgingival plaque

Exposure Sources

Source Type	Activity	Data Source	Reference
Drugs	Antimicrobial	U.S. Environmental Protection Agency	CompTox
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	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	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0032039

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Benzoin

METLIN ID

Not Available

PubChem Compound

8400

PDB ID

Not Available

ChEBI ID

17682

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for benzoin (MMDBc0032964)

MOL for #<Metabolite:0x00007fdb70c29ba8>

3D MOL for #<Metabolite:0x00007fdb70c29ba8>

3D SDF for #<Metabolite:0x00007fdb70c29ba8>

3D-SDF for #<Metabolite:0x00007fdb70c29ba8>

PDB for #<Metabolite:0x00007fdb70c29ba8>

3D PDB for #<Metabolite:0x00007fdb70c29ba8>

SMILES for #<Metabolite:0x00007fdb70c29ba8>

INCHI for #<Metabolite:0x00007fdb70c29ba8>

Structure for #<Metabolite:0x00007fdb70c29ba8>

3D Structure for #<Metabolite:0x00007fdb70c29ba8>