MiMeDB: Showing metabocard for 1-Amino-2-propanol (MMDBc0029758)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:40:24 UTC

Update Date

2024-10-07 01:28:51 UTC

Metabolite ID

MMDBc0029758

Metabolite Identification

Common Name

1-Amino-2-propanol

Description

1-amino-2-propanol is a member of the chemical class known as Secondary Alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Isopropanolamine is a hydramine compound with organic amine and hydroxyl. It is a general expression of Monoisopropanolamine(MIPA), Diisopropanolamine(DIPA), Triisopropanolamine(TIPA). It can be prepared by the addition of aqueous ammonia to propylene oxide. (WikiPedia)

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Methyl-2-aminoethanol	ChEBI
2-Hydroxypropylamine	ChEBI
alpha-Aminoisopropyl alcohol	ChEBI
Isopropanolamine	ChEBI
Monoisopropanolamine	ChEBI
1-Amino-2-propanol	Kegg
a-Aminoisopropyl alcohol	Generator
Α-aminoisopropyl alcohol	Generator
1-amino-2-Hydroxypropanamine	HMDB
1-Aminopropan-2-ol	HMDB
Aminopropanol	HMDB
Mipa	HMDB
mono-iso-Propanolamine	HMDB
Threamine	HMDB

Molecular Formula

C₃H₉NO

Average Mass

75.1097

Monoisotopic Mass

75.068413915

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

78-96-6

SMILES

Not Available

InChI Identifier

InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3

InChI Key

HXKKHQJGJAFBHI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

1,2-aminoalcohols

Alternative Parents

Substituents

Secondary alcohol
1,2-aminoalcohol
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organooxygen compound
Primary aliphatic amine
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

secondary alcohol (CHEBI:19030 )
amino alcohol (CHEBI:19030 )
a small molecule (1-AMINO-PROPAN-2-OL )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Not Available

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces
Saliva

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

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0006898	Adenosyl cobyrinate a,c diamide	Adenosyl cobinamide	Not Available	VMH	30371894
MMDBr0007036	Aminoacetone	1-Amino-2-propanol	Not Available	VMH	30371894
MMDBr0008431	Adenosyl cobyrinate a,c diamide	Adenosyl cobinamide	Not Available	VMH	30371894

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
Bacteria	Proteobacteria	74	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown; Metabolic reconstruction
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Synergistetes	3	Human feces	Metabolic reconstruction
Bacteria	Firmicutes	170	Human feces; Human ; Human stool; Human saliva	Metabolic reconstruction
Bacteria	Bacteroidetes	62	Human feces; Human	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	19	Human feces; Human	Metabolic reconstruction
Bacteria	Actinobacteria	25	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	5		Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction

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
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
Human Feces	Detected but not Quantified									HMDB
Human Saliva	Detected and Quantified	0.324	0.413			uM	Adult (>18 years old)	Male	Normal	HMDB	Sugimoto et al. (2013) Physiological and environmental parameters associated with mass spectrometry-based salivary metabolomic profiles.

External Links

HMDB ID

HMDB0012136

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008936

KNApSAcK ID

Not Available

Chemspider ID

KEGG Compound ID

C05771

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

1-Amino-2-propanol

METLIN ID

Not Available

PubChem Compound

PDB ID

Not Available

ChEBI ID

19030

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Hervin RL, Lucas JB: Occupational health case report. No. 8. Monoisopropanolamine. J Occup Med. 1974 May;16(5):355-7. [PubMed:4274990 ]
Peru KM, Headley JV, Doucette WJ: Determination of alkanolamines in cattails (Typha latifolia) utilizing electrospray ionization with selected reaction monitoring and ion-exchange chromatography. Rapid Commun Mass Spectrom. 2004;18(14):1629-34. doi: 10.1002/rcm.1531. [PubMed:15282789 ]
Saghir SA, Frantz SW, Spence MW, Nolan RJ, Lowe ER, Rick DL, Bartels MJ: Pharmacokinetics and bioavailability of diisopropanolamine (DIPA) in rats following intravenous or dermal application. Food Chem Toxicol. 2007 Oct;45(10):2047-56. doi: 10.1016/j.fct.2007.05.003. Epub 2007 May 18. [PubMed:17583405 ]

Showing metabocard for 1-Amino-2-propanol (MMDBc0029758)

MOL for #<Metabolite:0x00007fdb04d834c0>

3D MOL for #<Metabolite:0x00007fdb04d834c0>

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3D-SDF for #<Metabolite:0x00007fdb04d834c0>

PDB for #<Metabolite:0x00007fdb04d834c0>

3D PDB for #<Metabolite:0x00007fdb04d834c0>

SMILES for #<Metabolite:0x00007fdb04d834c0>

INCHI for #<Metabolite:0x00007fdb04d834c0>

Structure for #<Metabolite:0x00007fdb04d834c0>

3D Structure for #<Metabolite:0x00007fdb04d834c0>