MiMeDB: Showing metabocard for 1,2-butandiol (MMDBc0034217)

Xenobiotic

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-11-19 05:21:06 UTC

Update Date

2025-10-07 16:08:03 UTC

Metabolite ID

MMDBc0034217

Metabolite Identification

Common Name

1,2-butandiol

Description

1,2-butandiol is a diol compound classified as a metabolite in the chemical class of alcohols. Its chemical structure features two hydroxyl (-OH) groups attached to a four-carbon chain, making it a symmetrical molecule with potential for various chemical interactions. In biochemical pathways, 1,2-butandiol can be involved in metabolic processes, including its detection in studies examining the metabolic profiles of endotoxic rats, where it was found to differ significantly from sham controls (PMID:25170570 ). Additionally, it serves as a linker in synthetic chemistry, exemplified by its use in the preparation of a benzo[f]imidazo[1,5b]-isoquinoline derivative, showcasing its versatility in organic synthesis (PMID:17067956 ). Furthermore, its interactions in ionic solutions have been explored, revealing its role in influencing the thermodynamic properties of binary room temperature ionic liquids (PMID:29577141 ). Overall, 1,2-butandiol plays a multifaceted role in both chemical synthesis and biological contexts, reflecting its importance as a metabolite and reagent in various scientific fields.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2-(Dihydroxy)butane	ChEBI
1,2-Butandiol	ChEBI
1,2-Butanediol	ChEBI
1,2-Butylene glycol	ChEBI
1,2-Dihydroxybutane	ChEBI
alpha-Butylene glycol	ChEBI
alpha-Butyleneglycol	ChEBI
Ethylethylene glycol	ChEBI
a-Butylene glycol	Generator
Α-butylene glycol	Generator
a-Butyleneglycol	Generator
Α-butyleneglycol	Generator

Molecular Formula

C₄H₁₀O₂

Average Mass

90.121

Monoisotopic Mass

90.068079564

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3

InChI Key

BMRWNKZVCUKKSR-UHFFFAOYSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Not Available

Spectra

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-24	238.5
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	133.7
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (void)	2025-10-24	189.2
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	293.5
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	288.1
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (void)	2025-10-24	337.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	1003.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-24	138.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	604.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	224.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	286.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (void)	2025-10-24	208.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	74.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	172.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	504.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (void)	2025-10-24	67.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (void)	2025-10-24	248.5
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	894.6
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	620.7

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	1,2-butandiol_TMS_1	CCC(CO)O[Si](C)(C)C	standard non polar	2025-10-24	1996.91
Gas Chromatography	1,2-butandiol_TMS_2	CCC(O)CO[Si](C)(C)C	standard non polar	2025-10-24	1886.65
Gas Chromatography	1,2-butandiol_TMS_3	CCC(CO[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2123.35
Gas Chromatography	1,2-butandiol_TMS_1	CCC(CO)O[Si](C)(C)C	standard polar	2025-10-24	2278.03
Gas Chromatography	1,2-butandiol_TMS_2	CCC(O)CO[Si](C)(C)C	standard polar	2025-10-24	1967.61
Gas Chromatography	1,2-butandiol_TMS_3	CCC(CO[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2149.46

Biological Properties

Cellular Locations

Not Available

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

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	1	Human feces; Human saliva	Unknown

Exposure Sources

Other Exposures

Source Type	Data Source	Reference
Cosmetics	U.S. Environmental Protection Agency	CompTox
Domestics	U.S. Environmental Protection Agency	CompTox
Cosmetics	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

CPD-12010

BiGG ID

Not Available

Wikipedia Link

1,2-Butanediol

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

52682

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Castrillo JI, Zeef LA, Hoyle DC, Zhang N, Hayes A, Gardner DC, Cornell MJ, Petty J, Hakes L, Wardleworth L, Rash B, Brown M, Dunn WB, Broadhurst D, O'Donoghue K, Hester SS, Dunkley TP, Hart SR, Swainston N, Li P, Gaskell SJ, Paton NW, Lilley KS, Kell DB, Oliver SG: Growth control of the eukaryote cell: a systems biology study in yeast. J Biol. 2007;6(2):4. doi: 10.1186/jbiol54. [PubMed:17439666 ]

Showing metabocard for 1,2-butandiol (MMDBc0034217)

MOL for #<Metabolite:0x00007f9a8e492c00>

3D MOL for #<Metabolite:0x00007f9a8e492c00>

3D SDF for #<Metabolite:0x00007f9a8e492c00>

3D-SDF for #<Metabolite:0x00007f9a8e492c00>

PDB for #<Metabolite:0x00007f9a8e492c00>

3D PDB for #<Metabolite:0x00007f9a8e492c00>

SMILES for #<Metabolite:0x00007f9a8e492c00>

INCHI for #<Metabolite:0x00007f9a8e492c00>

Structure for #<Metabolite:0x00007f9a8e492c00>

3D Structure for #<Metabolite:0x00007f9a8e492c00>