MiMeDB: Showing metabocard for Vanillin (MMDBc0033726)

Plant

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 05:00:37 UTC

Update Date

2022-08-31 22:38:02 UTC

Metabolite ID

MMDBc0033726

Metabolite Identification

Common Name

Vanillin

Description

Vanillin, also known as vanillaldehyde or 5-bromovanillin, belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Vanillin exists in all living species, ranging from bacteria to plants to humans. Vanillin is a sweet, chocolate, and creamy tasting compound. Vanillin is found, on average, in the highest concentration within a few different foods, such as corns (Zea mays), ryes (Secale cereale), and sherry and in a lower concentration in spirit, cocoa powder, and highbush blueberries (Vaccinium corymbosum). Vanillin has also been detected, but not quantified in, several different foods, such as nutmegs (Myristica fragrans), rowanberries (Sorbus aucuparia), domestic pigs (Sus scrofa domestica), narrowleaf cattails (Typha angustifolia), and scarlet beans (Phaseolus coccineus). This could make vanillin a potential biomarker for the consumption of these foods. Vanillin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Vanillin.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Methoxy-4-hydroxybenzaldehyde	ChEBI
4-Formyl-2-methoxyphenol	ChEBI
4-Hydroxy-3-methoxy-benzaldehyde	ChEBI
4-Hydroxy-3-methoxybenzaldehyde	ChEBI
4-Hydroxy-m-anisaldehyde	ChEBI
Methylprotocatechuic aldehyde	ChEBI
p-Hydroxy-m-methoxybenzaldehyde	ChEBI
p-Vanillin	ChEBI
Vaniline	ChEBI
Vanillaldehyde	ChEBI
Vanillic aldehyde	ChEBI
5-Bromovanillin	MeSH
5-Chlorovanillin	MeSH
Vanillin, sodium salt	MeSH
2-Methoxy-4-formylphenol	HMDB
4-Hydroxy 3-methoxybenzaldehyde	HMDB
4-Hydroxy-3-methoxy-benzaldehyde-5-chlorovanillin	HMDB
4-Hydroxy-3-methoxybenzaldehyde (acd/name 4.0)	HMDB
4-Hydroxy-5-methoxybenzaldehyde	HMDB
Lioxin	HMDB
m-Methoxy-p-hydroxybenzaldehyde	HMDB
Methyl-protocatechualdehyde	HMDB
Methylprotcatechuic aldehyde	HMDB
oleo-Resins vanilla	HMDB
oleo-Resins vanilla-bean	HMDB
Oleoresin vanilla	HMDB
Propenylguaethol	HMDB
Protocatechualdehyde 3-methyl ether	HMDB
trans-2-Ethoxy-5-(1-propenyl)phenol	HMDB
Vanilin	HMDB
Vanilla	HMDB
Vanilla oleoresin	HMDB
Vanillin (3-methoxy-4-hydroxy- benzaldehyde)	HMDB
Vanillin (natural)	HMDB
Vanillin (NF)	HMDB
Vanillin sodium salt	HMDB
Vanilline	HMDB
Zimco	HMDB
4-Hydroxy-3-methoxy-benzyldehyde	PhytoBank
Vanillum	PhytoBank
Vanillin	HMDB

Molecular Formula

C₈H₈O₃

Average Mass

152.1473

Monoisotopic Mass

152.047344122

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

121-33-5

SMILES

Not Available

InChI Identifier

InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3

InChI Key

MWOOGOJBHIARFG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Hydroxybenzaldehyde
Anisole
Benzaldehyde
Benzoyl
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
Aryl-aldehyde
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Ether
Organooxygen compound
Aldehyde
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:18346 )
monomethoxybenzene (CHEBI:18346 )
benzaldehydes (CHEBI:18346 )
a small molecule (VANILLIN )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Not Available

Spectra

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Feces
Saliva
Urine

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

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated 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	2	Human feces	Unknown
Bacteria	Firmicutes	1	Human feces
Bacteria	Proteobacteria	3	Human
Bacteria	Actinobacteria	1
Eukaryota/Fungi	Basidiomycota	1

Exposure Sources

Food Exposures

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Age	Sex	Health Condition	Data Source	Reference
Human	Detected and Quantified	0.362	0.053	Adult (>18 years old)	Male	Normal	HMDB	19812218
Human	Detected and Quantified	28.258	24.808	Adult (>18 years old)	Male	Normal	HMDB	19812218
Human	Detected and Quantified	3.764	0.869	Adult (>18 years old)	Male	Normal	HMDB	19812218
Human	Detected and Quantified	4.468	0.815	Adult (>18 years old)	Male	Normal	HMDB	19812218
Human	Detected and Quantified	4.951	0.92	Adult (>18 years old)	Male	Normal	HMDB	19812218
Human	Detected and Quantified	4.976	0.971	Adult (>18 years old)	Male	Normal	HMDB	19812218
Human	Detected and Quantified	5.298	0.902	Adult (>18 years old)	Male	Normal	HMDB	19812218
Human	Detected and Quantified	5.375	0.91	Adult (>18 years old)	Male	Normal	HMDB	19812218
Human	Detected and Quantified	8.309	3.765	Adult (>18 years old)	Male	Normal	HMDB	19812218
Human Saliva	Detected but not Quantified			Adult (>18 years old)	Not Specified	Normal	HMDB	22727327
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			Adult (>18 years old)	Both	Normal	HMDB	27543620
Human Feces	Detected but not Quantified			Adult (>18 years old)	Both	Normal	HMDB	25037050
Human Urine	Detected but not Quantified			Adult (>18 years old)	Both	Normal	HMDB	32966057
Human Blood	Detected but not Quantified			Adult (>18 years old)	Both	Normal	HMDB	32966057

External Links

HMDB ID

HMDB0012308

DrugBank ID

Not Available

Phenol Explorer Compound ID

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Vanillin

METLIN ID

Not Available

PubChem Compound

1183

PDB ID

V55

ChEBI ID

18346

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 ]

Showing metabocard for Vanillin (MMDBc0033726)

MOL for #<Metabolite:0x00007f1240fae520>

3D MOL for #<Metabolite:0x00007f1240fae520>

3D SDF for #<Metabolite:0x00007f1240fae520>

3D-SDF for #<Metabolite:0x00007f1240fae520>

PDB for #<Metabolite:0x00007f1240fae520>

3D PDB for #<Metabolite:0x00007f1240fae520>

SMILES for #<Metabolite:0x00007f1240fae520>

INCHI for #<Metabolite:0x00007f1240fae520>

Structure for #<Metabolite:0x00007f1240fae520>

3D Structure for #<Metabolite:0x00007f1240fae520>