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

2022-08-31 17:16:44 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 3D MOL SDF 3D SDF PDB 3D 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

1-aminopropan-2-ol

Traditional Name

1-amino-2-propanol

CAS Registry Number

78-96-6

SMILES

CC(O)CN

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

Property	Value	Source
Water Solubility	746 g/L	ALOGPS
logP	-1	ALOGPS
logP	-0.9	ChemAxon
logS	1	ALOGPS
pKa (Strongest Acidic)	15.3	ChemAxon
pKa (Strongest Basic)	9.6	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	46.25 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	20.63 m³·mol⁻¹	ChemAxon
Polarizability	8.45 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9000000000-a609c5c581d8ed14b4c4	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9000000000-c01f38e3017c6be78f5e	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9000000000-a609c5c581d8ed14b4c4	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9000000000-c01f38e3017c6be78f5e	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9000000000-579436b24e70e1023462	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0udi-8900000000-83ed249c691727cd50ee	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056r-9000000000-dea2038b0b9ebe7777dd	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-51dd69813835b5c90c73	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-7f10c99e5f4a4431b1d1	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-eeb2dfa908190bcd7e33	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fr-9000000000-c73cd4014da83871d926	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-8222e8ebfd2a0175f92b	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-b404a64bd1091366c527	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fr-9000000000-4d1c39b2d4c151767ced	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fu-9000000000-6caac4ab0200e47b8597	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-1284c6aef8187e898440	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-d53eab1f83a26449ba45	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-b897656a513b0d50a00e	2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum

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

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0006898	Adenosyl cobyrinate a,c diamide	Adenosyl cobinamide	Not Available	Adenosylcobinamide-phosphate synthase	VMH	30371894
MMDBr0007036	Aminoacetone	1-Amino-2-propanol	Not Available	Aminopropanol dehydrogenase	VMH	30371894
MMDBr0008431	Adenosyl cobyrinate a,c diamide	Adenosyl cobinamide	Not Available	Adenosylcobinamide amidohydrolase	VMH	30371894
MMDBr0018950	NAD	Hydrogen Ion	Glycerol dehydrogenase	Dehydrogenation	PathBank	31602464
MMDBr0019196	Glutathione	1-Amino-2-propanol	Glutathione S-transferase GstA	Conjugation of reduced glutathione	PathBank	31602464

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	Source Sub-type	Species	Data Source	Reference

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:0x000055c79c3bcc70>

3D MOL for #<Metabolite:0x000055c79c3bcc70>

3D SDF for #<Metabolite:0x000055c79c3bcc70>

3D-SDF for #<Metabolite:0x000055c79c3bcc70>

PDB for #<Metabolite:0x000055c79c3bcc70>

3D PDB for #<Metabolite:0x000055c79c3bcc70>

SMILES for #<Metabolite:0x000055c79c3bcc70>

INCHI for #<Metabolite:0x000055c79c3bcc70>

Structure for #<Metabolite:0x000055c79c3bcc70>

3D Structure for #<Metabolite:0x000055c79c3bcc70>