Bovine Metabolome Database: Showing metabocard for Hydroxyacetone (BMDB0006961)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 23:27:48 UTC

Update Date

2020-04-22 15:19:08 UTC

BMDB ID

BMDB0006961

Secondary Accession Numbers

BMDB06961

Metabolite Identification

Common Name

Hydroxyacetone

Description

Hydroxyacetone, also known as acetol or acetone alcohol, belongs to the class of organic compounds known as alpha-hydroxy ketones. These are organic compounds containing a carboxylic acid, and an amine group attached to the alpha carbon atom, relative to the C=O group. Hydroxyacetone exists in all living organisms, ranging from bacteria to humans. Based on a literature review a significant number of articles have been published on Hydroxyacetone.

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
1-Hydroxy-2-propanone	ChEBI
2-Ketopropyl alcohol	ChEBI
Acetol	ChEBI
Acetone alcohol	ChEBI
Methylketol	ChEBI
Pyruvic alcohol	ChEBI
Pyruvinalcohol	ChEBI
1-Hydroxy-2-acetone	HMDB
1-Hydroxyacetone	HMDB
2-Oxopropanol	HMDB
Acetylcarbinol	HMDB
Acetylmethanol	HMDB
Hydroxymethyl methyl ketone	HMDB
Hydroxypropanone	HMDB
alpha-Hydroxyacetone	HMDB
Α-hydroxyacetone	HMDB
Hydroxyacetone	HMDB

Chemical Formula

C₃H₆O₂

Average Molecular Weight

74.0785

Monoisotopic Molecular Weight

74.036779436

IUPAC Name

1-hydroxypropan-2-one

Traditional Name

acetone alcohol

CAS Registry Number

116-09-6

SMILES

CC(=O)CO

InChI Identifier

InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3

InChI Key

XLSMFKSTNGKWQX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alpha-hydroxy ketones. These are organic compounds containing a carboxylic acid, and an amine group attached to the alpha carbon atom, relative to the C=O group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alpha-hydroxy ketones

Alternative Parents

Substituents

Alpha-hydroxy ketone
Organic oxide
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

primary alcohol (CHEBI:27957 )
methyl ketone (CHEBI:27957 )
propanone (CHEBI:27957 )
a small molecule (ACETOL )

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Liquid

Experimental Properties

Property	Value	Reference
Melting Point	-17 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1	ALOGPS
logP	-0.71	ChemAxon
logS	0.96	ALOGPS
pKa (Strongest Acidic)	13.88	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	17.9 m³·mol⁻¹	ChemAxon
Polarizability	7.26 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-07305dfad59d2227ffa7	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-2534cfaae5c1ba708730	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-017j-0930000000-279a3f07932eb1839074	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-017j-0920000000-f1af25b38da545edc6c5	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-014i-2950000000-31f525aaa70eed911510	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-01rb-2900000000-bbb084ba481440566b91	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-014i-2950000000-b22d81e8da17e3f02d19	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-07305dfad59d2227ffa7	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-2534cfaae5c1ba708730	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-017j-0930000000-279a3f07932eb1839074	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-017j-0920000000-f1af25b38da545edc6c5	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-014i-2950000000-31f525aaa70eed911510	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-01rb-2900000000-bbb084ba481440566b91	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-014i-2950000000-b22d81e8da17e3f02d19	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-5e6801cf968784a5b9de	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00gi-9300000000-e781920c2fc8ee89a28a	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - QqQ 3V, positive	splash10-00di-9000000000-2d613d85b2a9ab4b81c4	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - QqQ 4V, positive	splash10-00di-9000000000-8aac708a68b987439cae	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - QqQ 5V, positive	splash10-00di-9000000000-7aa091c76f3b2e3533f6	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - QqQ 6V, positive	splash10-00di-9000000000-a96f1f74ed0a81fc555b	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - QqQ 7V, positive	splash10-05fr-9000000000-9e9863e2481fe663a1c2	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - QqQ 8V, positive	splash10-0ab9-9000000000-24d5b9ab081d2ab1dc4e	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - QqQ 9V, positive	splash10-0a4i-9000000000-bf699c4edab22a9c3392	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - QqQ 10V, positive	splash10-0a4i-9000000000-06ca82c23199feec7913	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - QqQ 11V, positive	splash10-0a4i-9000000000-6063e22276e13798069c	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - QqQ 12V, positive	splash10-0a4i-9000000000-df73e7e99651b56301bf	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - QqQ 13V, positive	splash10-0a4i-9000000000-cab5dcbf47489b84ed56	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - QqQ 14V, positive	splash10-0a4i-9000000000-490e579ce5b7ee61e4b6	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - QqQ 15V, positive	splash10-0a4i-9000000000-82946f673383e2e48eed	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - QqQ 16V, positive	splash10-0a4i-9000000000-9e922e16d939cec82078	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - QqQ 17V, positive	splash10-0a4i-9000000000-e9f30d809fd20007a0d5	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - QqQ 18V, positive	splash10-0a6r-9000000000-5125f6367687313ab7e1	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - QqQ 19V, positive	splash10-0a6r-9000000000-81a018ab2528282c82bf	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - QqQ 20V, positive	splash10-0a6r-9000000000-3dd73306f979d472425e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9000000000-535f26482c157dec5ff5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056r-9000000000-9f6cd14ffcf61c467363	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-9000000000-4b977c4569c666841170	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-359666943b9e9621209c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-67ac069288bf16663cf7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-1ad0fc4aef1abc1d687f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-35ce377642adfe80d15b	View in MoNA
MS	Mass Spectrum (Electron Ionization)	splash10-0006-9000000000-50a216336c293bf1b3ba	View in MoNA
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 15.09 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer