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Showing metabocard for Hydroxyacetone (HMDB0006961)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2008-09-11 00:41:42 UTC
Update Date2023-02-21 17:17:24 UTC
HMDB IDHMDB0006961
Secondary Accession Numbers
  • HMDB06961
Metabolite Identification
Common NameHydroxyacetone
DescriptionHydroxyacetone, 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. Hydroxyacetone is a sweet, caramel, and ethereal tasting compound. hydroxyacetone has been detected, but not quantified in several different foods, such as bog bilberries, cardoons, amaranths, black salsifies, and komatsuna. This could make hydroxyacetone a potential biomarker for the consumption of these foods. Hydroxyacetone is an intermediate in glycine, serine, and threonine metabolism.
Structure
Data?1676999844
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006961 (Hydroxyacetone)


  Mrv1652309042000332D          

  5  4  0  0  0  0            999 V2000
   -0.9590   -0.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445   -0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445    0.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -0.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845   -0.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
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3D MOL for HMDB0006961 (Hydroxyacetone)

HMDB0006961
     RDKit          3D
Hydroxyacetone
 11 10  0  0  0  0  0  0  0  0999 V2000
    1.5249    0.1575    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803    0.4479    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912    1.5908    0.3542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9486   -0.6193   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337   -0.0911    0.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195    0.1129   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385    0.8800    0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -0.8378    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913   -1.0509   -1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8565   -1.4230    0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1511    0.8330    0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
M  END
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3D SDF for HMDB0006961 (Hydroxyacetone)


  Mrv1652309042000332D          

  5  4  0  0  0  0            999 V2000
   -0.9590   -0.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445   -0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445    0.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -0.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845   -0.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006961

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)CO

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

> <INCHI_KEY>
XLSMFKSTNGKWQX-UHFFFAOYSA-N

> <FORMULA>
C3H6O2

> <MOLECULAR_WEIGHT>
74.0785

> <EXACT_MASS>
74.036779436

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
7.262209790221975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hydroxypropan-2-one

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-0.7109682376666667

> <ALOGPS_LOGS>
0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.938330218134272

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.88249458963422

> <JCHEM_PKA_STRONGEST_BASIC>
-3.287527368936204

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
17.897

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetone alcohol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0006961 (Hydroxyacetone)

HMDB0006961
     RDKit          3D
Hydroxyacetone
 11 10  0  0  0  0  0  0  0  0999 V2000
    1.5249    0.1575    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803    0.4479    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912    1.5908    0.3542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9486   -0.6193   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337   -0.0911    0.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195    0.1129   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385    0.8800    0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -0.8378    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913   -1.0509   -1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8565   -1.4230    0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1511    0.8330    0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
M  END
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PDB for HMDB0006961 (Hydroxyacetone)

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      -1.790  -1.422   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.456  -0.652   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.456   0.888   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.877  -1.422   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.211  -0.652   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0006961 (Hydroxyacetone)

COMPND    HMDB0006961
HETATM    1  C1  UNL     1       1.525   0.158   0.079  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.080   0.448   0.148  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.291   1.591   0.354  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.949  -0.619  -0.027  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.234  -0.091   0.082  1.00  0.00           O  
HETATM    6  H1  UNL     1       1.920   0.113  -0.945  1.00  0.00           H  
HETATM    7  H2  UNL     1       2.139   0.880   0.651  1.00  0.00           H  
HETATM    8  H3  UNL     1       1.709  -0.838   0.576  1.00  0.00           H  
HETATM    9  H4  UNL     1      -0.891  -1.051  -1.068  1.00  0.00           H  
HETATM   10  H5  UNL     1      -0.857  -1.423   0.735  1.00  0.00           H  
HETATM   11  H6  UNL     1      -2.151   0.833   0.429  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    3    4
CONECT    4    5    9   10
CONECT    5   11
END
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SMILES for HMDB0006961 (Hydroxyacetone)

CC(=O)CO
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INCHI for HMDB0006961 (Hydroxyacetone)

InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Hydroxy-2-propanoneChEBI
2-Ketopropyl alcoholChEBI
AcetolChEBI
Acetone alcoholChEBI
MethylketolChEBI
Pyruvic alcoholChEBI
PyruvinalcoholChEBI
1-Hydroxy-2-acetoneHMDB
1-HydroxyacetoneHMDB
2-OxopropanolHMDB
AcetylcarbinolHMDB
AcetylmethanolHMDB
Hydroxymethyl methyl ketoneHMDB
HydroxypropanoneHMDB
alpha-HydroxyacetoneHMDB
Α-hydroxyacetoneHMDB
HydroxyacetoneHMDB
Chemical FormulaC3H6O2
Average Molecular Weight74.0785
Monoisotopic Molecular Weight74.036779436
IUPAC Name1-hydroxypropan-2-one
Traditional Nameacetone alcohol
CAS Registry Number116-09-6
SMILES
CC(=O)CO
InChI Identifier
InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3
InChI KeyXLSMFKSTNGKWQX-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlpha-hydroxy ketones
Alternative Parents
Substituents
  • Alpha-hydroxy ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-17 °CNot Available
Boiling Point145.00 to 146.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1000000 mg/L @ 20 °C (exp)The Good Scents Company Information System
LogP-0.780 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility680 g/LALOGPS
logP-1ALOGPS
logP-0.71ChemAxon
logS0.96ALOGPS
pKa (Strongest Acidic)13.88ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity17.9 m³·mol⁻¹ChemAxon
Polarizability7.26 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+113.04131661259
DarkChem[M-H]-106.51231661259
DeepCCS[M+H]+124.90930932474
DeepCCS[M-H]-122.11230932474
DeepCCS[M-2H]-158.43630932474
DeepCCS[M+Na]+133.15730932474
AllCCS[M+H]+121.232859911
AllCCS[M+H-H2O]+116.632859911
AllCCS[M+NH4]+125.432859911
AllCCS[M+Na]+126.632859911
AllCCS[M-H]-129.332859911
AllCCS[M+Na-2H]-134.932859911
AllCCS[M+HCOO]-141.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.0.94 minutes32390414
Predicted by Siyang on May 30, 20228.9625 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.36 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid138.0 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1001.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid358.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid104.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid254.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid68.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid273.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid318.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)198.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid620.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid135.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid835.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid236.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid289.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate581.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA290.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water183.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
HydroxyacetoneCC(=O)CO1307.6Standard polar33892256
HydroxyacetoneCC(=O)CO610.0Standard non polar33892256
HydroxyacetoneCC(=O)CO669.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Hydroxyacetone,1TMS,isomer #1CC(=O)CO[Si](C)(C)C883.8Semi standard non polar33892256
Hydroxyacetone,1TMS,isomer #2CC(=CO)O[Si](C)(C)C927.9Semi standard non polar33892256
Hydroxyacetone,1TMS,isomer #3C=C(CO)O[Si](C)(C)C843.8Semi standard non polar33892256
Hydroxyacetone,2TMS,isomer #1CC(=CO[Si](C)(C)C)O[Si](C)(C)C1052.3Semi standard non polar33892256
Hydroxyacetone,2TMS,isomer #1CC(=CO[Si](C)(C)C)O[Si](C)(C)C986.6Standard non polar33892256
Hydroxyacetone,2TMS,isomer #1CC(=CO[Si](C)(C)C)O[Si](C)(C)C1016.7Standard polar33892256
Hydroxyacetone,2TMS,isomer #2C=C(CO[Si](C)(C)C)O[Si](C)(C)C1056.7Semi standard non polar33892256
Hydroxyacetone,2TMS,isomer #2C=C(CO[Si](C)(C)C)O[Si](C)(C)C1042.9Standard non polar33892256
Hydroxyacetone,2TMS,isomer #2C=C(CO[Si](C)(C)C)O[Si](C)(C)C1012.4Standard polar33892256
Hydroxyacetone,1TBDMS,isomer #1CC(=O)CO[Si](C)(C)C(C)(C)C1100.0Semi standard non polar33892256
Hydroxyacetone,1TBDMS,isomer #2CC(=CO)O[Si](C)(C)C(C)(C)C1152.2Semi standard non polar33892256
Hydroxyacetone,1TBDMS,isomer #3C=C(CO)O[Si](C)(C)C(C)(C)C1068.5Semi standard non polar33892256
Hydroxyacetone,2TBDMS,isomer #1CC(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1469.6Semi standard non polar33892256
Hydroxyacetone,2TBDMS,isomer #1CC(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1442.1Standard non polar33892256
Hydroxyacetone,2TBDMS,isomer #1CC(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1345.9Standard polar33892256
Hydroxyacetone,2TBDMS,isomer #2C=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1456.3Semi standard non polar33892256
Hydroxyacetone,2TBDMS,isomer #2C=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1469.7Standard non polar33892256
Hydroxyacetone,2TBDMS,isomer #2C=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1348.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Hydroxyacetone EI-B (Non-derivatized)splash10-0006-9000000000-07305dfad59d2227ffa72017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hydroxyacetone EI-B (Non-derivatized)splash10-0006-9000000000-2534cfaae5c1ba7087302017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hydroxyacetone GC-EI-TOF (Non-derivatized)splash10-017j-0930000000-279a3f07932eb18390742017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hydroxyacetone GC-EI-TOF (Non-derivatized)splash10-017j-0920000000-f1af25b38da545edc6c52017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hydroxyacetone GC-EI-TOF (Non-derivatized)splash10-014i-2950000000-31f525aaa70eed9115102017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hydroxyacetone GC-EI-TOF (Non-derivatized)splash10-01rb-2900000000-bbb084ba481440566b912017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hydroxyacetone GC-EI-TOF (Non-derivatized)splash10-014i-2950000000-b22d81e8da17e3f02d192017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hydroxyacetone EI-B (Non-derivatized)splash10-0006-9000000000-07305dfad59d2227ffa72018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hydroxyacetone EI-B (Non-derivatized)splash10-0006-9000000000-2534cfaae5c1ba7087302018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hydroxyacetone GC-EI-TOF (Non-derivatized)splash10-017j-0930000000-279a3f07932eb18390742018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hydroxyacetone GC-EI-TOF (Non-derivatized)splash10-017j-0920000000-f1af25b38da545edc6c52018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hydroxyacetone GC-EI-TOF (Non-derivatized)splash10-014i-2950000000-31f525aaa70eed9115102018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hydroxyacetone GC-EI-TOF (Non-derivatized)splash10-01rb-2900000000-bbb084ba481440566b912018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hydroxyacetone GC-EI-TOF (Non-derivatized)splash10-014i-2950000000-b22d81e8da17e3f02d192018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxyacetone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-5e6801cf968784a5b9de2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxyacetone GC-MS (1 TMS) - 70eV, Positivesplash10-00gi-9300000000-e781920c2fc8ee89a28a2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxyacetone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-50a216336c293bf1b3ba2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxyacetone QqQ 3V, positive-QTOFsplash10-00di-9000000000-2d613d85b2a9ab4b81c42020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxyacetone QqQ 4V, positive-QTOFsplash10-00di-9000000000-8aac708a68b987439cae2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxyacetone QqQ 5V, positive-QTOFsplash10-00di-9000000000-7aa091c76f3b2e3533f62020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxyacetone QqQ 6V, positive-QTOFsplash10-00di-9000000000-a96f1f74ed0a81fc555b2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxyacetone QqQ 7V, positive-QTOFsplash10-05fr-9000000000-9e9863e2481fe663a1c22020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxyacetone QqQ 8V, positive-QTOFsplash10-0ab9-9000000000-24d5b9ab081d2ab1dc4e2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxyacetone QqQ 9V, positive-QTOFsplash10-0a4i-9000000000-bf699c4edab22a9c33922020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxyacetone QqQ 10V, positive-QTOFsplash10-0a4i-9000000000-06ca82c23199feec79132020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxyacetone QqQ 11V, positive-QTOFsplash10-0a4i-9000000000-6063e22276e13798069c2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxyacetone QqQ 12V, positive-QTOFsplash10-0a4i-9000000000-df73e7e99651b56301bf2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxyacetone QqQ 13V, positive-QTOFsplash10-0a4i-9000000000-cab5dcbf47489b84ed562020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxyacetone QqQ 14V, positive-QTOFsplash10-0a4i-9000000000-490e579ce5b7ee61e4b62020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxyacetone QqQ 15V, positive-QTOFsplash10-0a4i-9000000000-82946f673383e2e48eed2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxyacetone QqQ 16V, positive-QTOFsplash10-0a4i-9000000000-9e922e16d939cec820782020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxyacetone QqQ 17V, positive-QTOFsplash10-0a4i-9000000000-e9f30d809fd20007a0d52020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxyacetone QqQ 18V, positive-QTOFsplash10-0a6r-9000000000-5125f6367687313ab7e12020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxyacetone QqQ 19V, positive-QTOFsplash10-0a6r-9000000000-81a018ab2528282c82bf2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxyacetone QqQ 20V, positive-QTOFsplash10-0a6r-9000000000-3dd73306f979d472425e2020-07-22HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyacetone 10V, Positive-QTOFsplash10-004i-9000000000-535f26482c157dec5ff52015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyacetone 20V, Positive-QTOFsplash10-056r-9000000000-9f6cd14ffcf61c4673632015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyacetone 40V, Positive-QTOFsplash10-0a6r-9000000000-4b977c4569c6668411702015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyacetone 10V, Negative-QTOFsplash10-00di-9000000000-359666943b9e9621209c2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyacetone 20V, Negative-QTOFsplash10-00di-9000000000-67ac069288bf16663cf72015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyacetone 40V, Negative-QTOFsplash10-0a4i-9000000000-1ad0fc4aef1abc1d687f2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyacetone 10V, Positive-QTOFsplash10-0a4i-9000000000-35ce377642adfe80d15b2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedNewborn (0-30 days old)Both
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected and Quantified3 umol/mmol creatinineAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAutosomal dominant polycystic kidney disease (ADPKD) details
Associated Disorders and Diseases
Disease References
Autosomal dominant polycystic kidney disease
  1. Gronwald W, Klein MS, Zeltner R, Schulze BD, Reinhold SW, Deutschmann M, Immervoll AK, Boger CA, Banas B, Eckardt KU, Oefner PJ: Detection of autosomal dominant polycystic kidney disease by NMR spectroscopic fingerprinting of urine. Kidney Int. 2011 Jun;79(11):1244-53. doi: 10.1038/ki.2011.30. Epub 2011 Mar 9. [PubMed:21389975 ]
Associated OMIM IDs
  • 601313 (Autosomal dominant polycystic kidney disease)
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012041
KNApSAcK IDC00019558
Chemspider ID21106125
KEGG Compound IDC05235
BioCyc IDACETOL
BiGG IDNot Available
Wikipedia LinkHydroxyacetone
METLIN IDNot Available
PubChem Compound8299
PDB IDNot Available
ChEBI ID27957
Food Biomarker OntologyNot Available
VMH IDACETOL
MarkerDB IDNot Available
Good Scents IDrw1132561
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Casazza JP, Felver ME, Veech RL: The metabolism of acetone in rat. J Biol Chem. 1984 Jan 10;259(1):231-6. [PubMed:6706932 ]
  2. Kelley JJ, Dekker EE: D-1-amino-2-propanol:NAD+ oxidoreductase. Purification and general properties of the large molecular form of the enzyme from Escherichia coli K12. J Biol Chem. 1984 Feb 25;259(4):2124-9. [PubMed:6365902 ]
  3. WERLE E, STIESS P: [Quantitative determination of acetol, with special reference to its formation in alkaline sugar decomposition]. Biochem Z. 1951;321(6):485-91. [PubMed:14858384 ]
  4. Kasai H, Nishimura S: Hydroxylation of deoxyguanosine at the C-8 position by ascorbic acid and other reducing agents. Nucleic Acids Res. 1984 Feb 24;12(4):2137-45. [PubMed:6701097 ]
  5. Yamada-Onodera K, Ono K, Tani Y: Purification and characterization of an enzyme that has dihydroxyacetone-reducing activity from methanol-grown Hansenula ofunaensis. J Biosci Bioeng. 1999;88(2):148-52. [PubMed:16232589 ]
  6. Hatanaka Y, Kudo T, Miyataka M, Kobayashi O, Higashihara M, Hiyama K: Asymmetric reduction of hydroxyacetone to propanediol in immobilized halotolerant microalga Dunaliella parva. J Biosci Bioeng. 1999;88(3):281-6. [PubMed:16232612 ]
  7. HUGGINS CG, MILLER ON: The quantitative determination of acetol. J Biol Chem. 1956 Aug;221(2):711-8. [PubMed:13357464 ]
  8. SELLINGER OZ, MILLER ON: The phosphorylation of acetol. Biochim Biophys Acta. 1959 Nov;36:266-8. [PubMed:14444756 ]
  9. Ishikawa T, Aikawa T, Ohata E, Iseki T, Maeda S, Matsuo T, Fujino T, Saito S: Two-directional elaboration of hydroxyacetone under thermodynamically controlled conditions: allylation or 2-propynylation and aldol reaction. J Org Chem. 2007 Jan 19;72(2):435-41. [PubMed:17221959 ]
  10. Yaylayan VA, Keyhani A: Origin of carbohydrate degradation products in L-Alanine/D-[(13)C]glucose model systems. J Agric Food Chem. 2000 Jun;48(6):2415-9. [PubMed:10888560 ]

Enzymes

Enzyme Details
1. Retinol dehydrogenase 13
General function:
Involved in oxidoreductase activity
Specific function:
Does not exhibit retinol dehydrogenase (RDH) activity in vitro
Gene Name:
RDH13
Uniprot ID:
Q8NBN7
Molecular weight:
35931.8