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Showing metabocard for Acetoxyacetone (HMDB0034466)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:18:33 UTC
Update Date2023-02-21 17:24:17 UTC
HMDB IDHMDB0034466
Secondary Accession Numbers
  • HMDB34466
Metabolite Identification
Common NameAcetoxyacetone
DescriptionAcetoxyacetone belongs to the class of organic compounds known as alpha-acyloxy ketones. These are ketones that have an acyloxy substituent alpha to the carbonyl group. They have the general structure R4C(=O)OC(R2)(R3)C(R1)=O (R1=organyl, R4=H or organyl; R2,R3 = any atom). Acetoxyacetone is a buttery and fruity tasting compound. Acetoxyacetone has been detected, but not quantified in, pineapples (Ananas comosus). This could make acetoxyacetone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Acetoxyacetone.
Structure
Data?1677000257
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034466 (Acetoxyacetone)


  Mrv0541 05061307502D          

  8  7  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
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3D MOL for HMDB0034466 (Acetoxyacetone)

HMDB0034466
     RDKit          3D
Acetoxyacetone
 16 15  0  0  0  0  0  0  0  0999 V2000
   -2.7131   -0.1441    0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746    0.1811    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    0.3841    1.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7367    0.2582   -0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    0.5717   -0.8599 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745   -0.2166   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184    0.0810   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1765   -1.2581    0.3289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9870    0.0673    1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2951    0.5336    0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670   -1.1803    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687   -0.7249   -1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2872    0.9921   -1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886    0.9469   -0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062   -0.8175   -0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3866    0.3256    0.8134 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
  5  6  1  0
  6  7  1  0
  6  8  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  4 12  1  0
  4 13  1  0
  7 14  1  0
  7 15  1  0
  7 16  1  0
M  END
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3D SDF for HMDB0034466 (Acetoxyacetone)


  Mrv0541 05061307502D          

  8  7  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034466

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O3/c1-4(6)3-8-5(2)7/h3H2,1-2H3

> <INCHI_KEY>
DBERHVIZRVGDFO-UHFFFAOYSA-N

> <FORMULA>
C5H8O3

> <MOLECULAR_WEIGHT>
116.1152

> <EXACT_MASS>
116.047344122

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.355232742665137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxopropyl acetate

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-0.2698428273333332

> <ALOGPS_LOGS>
0.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.511874819256313

> <JCHEM_PKA_STRONGEST_BASIC>
-6.95085678457926

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
27.048500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-propanone, 1-(acetyloxy)-

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034466 (Acetoxyacetone)

HMDB0034466
     RDKit          3D
Acetoxyacetone
 16 15  0  0  0  0  0  0  0  0999 V2000
   -2.7131   -0.1441    0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746    0.1811    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    0.3841    1.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7367    0.2582   -0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    0.5717   -0.8599 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745   -0.2166   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184    0.0810   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1765   -1.2581    0.3289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9870    0.0673    1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2951    0.5336    0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670   -1.1803    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687   -0.7249   -1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2872    0.9921   -1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886    0.9469   -0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062   -0.8175   -0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3866    0.3256    0.8134 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
  5  6  1  0
  6  7  1  0
  6  8  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  4 12  1  0
  4 13  1  0
  7 14  1  0
  7 15  1  0
  7 16  1  0
M  END
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PDB for HMDB0034466 (Acetoxyacetone)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.104   0.976   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.897  -2.874   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.564  -0.564   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    4    8                                                       
CONECT    4    1    3    6                                                  
CONECT    5    2    7    8                                                  
CONECT    6    4                                                            
CONECT    7    5                                                            
CONECT    8    3    5                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0034466 (Acetoxyacetone)

COMPND    HMDB0034466
HETATM    1  C1  UNL     1      -2.713  -0.144   0.731  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.275   0.181   0.510  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.540   0.384   1.469  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.737   0.258  -0.863  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.619   0.572  -0.860  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.575  -0.217  -0.246  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.018   0.081  -0.221  1.00  0.00           C  
HETATM    8  O3  UNL     1       1.177  -1.258   0.329  1.00  0.00           O  
HETATM    9  H1  UNL     1      -2.987   0.067   1.791  1.00  0.00           H  
HETATM   10  H2  UNL     1      -3.295   0.534   0.066  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.967  -1.180   0.441  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.869  -0.725  -1.370  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.287   0.992  -1.490  1.00  0.00           H  
HETATM   14  H6  UNL     1       3.289   0.947  -0.847  1.00  0.00           H  
HETATM   15  H7  UNL     1       3.606  -0.818  -0.567  1.00  0.00           H  
HETATM   16  H8  UNL     1       3.387   0.326   0.813  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3    4
CONECT    4    5   12   13
CONECT    5    6
CONECT    6    7    8    8
CONECT    7   14   15   16
END
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SMILES for HMDB0034466 (Acetoxyacetone)

CC(=O)COC(C)=O
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INCHI for HMDB0034466 (Acetoxyacetone)

InChI=1S/C5H8O3/c1-4(6)3-8-5(2)7/h3H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-(Acetyloxy)-2-propanoneHMDB
1-Acetoxy-2-propanoneHMDB
1-Acetoxy-propan-2-oneHMDB
1-AcetoxyacetoneHMDB
1-Acetyloxy-propan-2-oneHMDB
1-Hydroxy-2-propanone acetateHMDB
2-Oxopropyl acetateHMDB
2-Propanone, 1-hydroxy-, acetateHMDB
2-Propanone, 1-hydroxy-, acetate (8ci)HMDB
ACETIC ACID,(2-oxopropyl) ester acetonylacetATEHMDB
Acetol acetateHMDB
Acetonyl acetateHMDB
Acetoxy-2-propanoneHMDB
AcetoxypropanoneHMDB
Acetylmethyl acetateHMDB
O-AcetylacetolHMDB
2-Oxopropyl acetic acidGenerator
Chemical FormulaC5H8O3
Average Molecular Weight116.1152
Monoisotopic Molecular Weight116.047344122
IUPAC Name2-oxopropyl acetate
Traditional Name2-propanone, 1-(acetyloxy)-
CAS Registry Number592-20-1
SMILES
CC(=O)COC(C)=O
InChI Identifier
InChI=1S/C5H8O3/c1-4(6)3-8-5(2)7/h3H2,1-2H3
InChI KeyDBERHVIZRVGDFO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-acyloxy ketones. These are ketones that have an acyloxy substituent alpha to the carbonyl group. They have the general structure R4C(=O)OC(R2)(R3)C(R1)=O (R1=organyl, R4=H or organyl; R2,R3 = any atom).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlpha-acyloxy ketones
Alternative Parents
Substituents
  • Alpha-acyloxy ketone
  • Ketone
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point66.00 °C. @ 12.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP-0.296 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility149 g/LALOGPS
logP-0.27ALOGPS
logP-0.27ChemAxon
logS0.11ALOGPS
pKa (Strongest Acidic)17.51ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity27.05 m³·mol⁻¹ChemAxon
Polarizability11.36 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+125.08331661259
DarkChem[M-H]-119.61231661259
DeepCCS[M+H]+125.2230932474
DeepCCS[M-H]-123.25730932474
DeepCCS[M-2H]-159.0530932474
DeepCCS[M+Na]+133.6630932474
AllCCS[M+H]+126.932859911
AllCCS[M+H-H2O]+122.732859911
AllCCS[M+NH4]+130.832859911
AllCCS[M+Na]+132.032859911
AllCCS[M-H]-125.432859911
AllCCS[M+Na-2H]-128.732859911
AllCCS[M+HCOO]-132.432859911

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, 2022.2.54 minutes32390414
Predicted by Siyang on May 30, 202210.6604 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.32 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1392.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid367.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid115.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid238.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid66.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid336.5 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 Acid408.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)107.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid796.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid292.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1051.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid270.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid291.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate520.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA275.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water136.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AcetoxyacetoneCC(=O)COC(C)=O1451.7Standard polar33892256
AcetoxyacetoneCC(=O)COC(C)=O752.8Standard non polar33892256
AcetoxyacetoneCC(=O)COC(C)=O861.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Acetoxyacetone,1TMS,isomer #1CC(=O)OC=C(C)O[Si](C)(C)C1064.6Semi standard non polar33892256
Acetoxyacetone,1TMS,isomer #1CC(=O)OC=C(C)O[Si](C)(C)C1054.5Standard non polar33892256
Acetoxyacetone,1TMS,isomer #2C=C(COC(C)=O)O[Si](C)(C)C1014.0Semi standard non polar33892256
Acetoxyacetone,1TMS,isomer #2C=C(COC(C)=O)O[Si](C)(C)C1069.4Standard non polar33892256
Acetoxyacetone,1TBDMS,isomer #1CC(=O)OC=C(C)O[Si](C)(C)C(C)(C)C1292.8Semi standard non polar33892256
Acetoxyacetone,1TBDMS,isomer #1CC(=O)OC=C(C)O[Si](C)(C)C(C)(C)C1251.4Standard non polar33892256
Acetoxyacetone,1TBDMS,isomer #2C=C(COC(C)=O)O[Si](C)(C)C(C)(C)C1218.8Semi standard non polar33892256
Acetoxyacetone,1TBDMS,isomer #2C=C(COC(C)=O)O[Si](C)(C)C(C)(C)C1257.6Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Acetoxyacetone EI-B (Non-derivatized)splash10-0006-9000000000-081dd10fc4cec8f7a8d22017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Acetoxyacetone EI-B (Non-derivatized)splash10-0006-9000000000-081dd10fc4cec8f7a8d22018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acetoxyacetone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-be74d7212b518aff12412017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acetoxyacetone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetoxyacetone 10V, Positive-QTOFsplash10-014i-2900000000-5c4d2eea3d49013629992016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetoxyacetone 20V, Positive-QTOFsplash10-016s-9500000000-f9bd2bd95ded46d575132016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetoxyacetone 40V, Positive-QTOFsplash10-0007-9000000000-7dca30a1ecbbc3524dd82016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetoxyacetone 10V, Negative-QTOFsplash10-014i-2900000000-df223813d335b54b3c192016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetoxyacetone 20V, Negative-QTOFsplash10-01b9-7900000000-84c27d4b558cd2e8a35f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetoxyacetone 40V, Negative-QTOFsplash10-0596-9000000000-aa982e016b815042bd5e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetoxyacetone 10V, Positive-QTOFsplash10-0006-9000000000-9b28085e966959baa29b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetoxyacetone 20V, Positive-QTOFsplash10-052f-9000000000-cee02bbbce1163482e922021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetoxyacetone 40V, Positive-QTOFsplash10-0006-9000000000-0077b79d645b830182022021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetoxyacetone 10V, Negative-QTOFsplash10-00xr-9600000000-9ce48973ba0bd39c76bd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetoxyacetone 20V, Negative-QTOFsplash10-004j-9000000000-31a616f5ae0f5db9de352021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetoxyacetone 40V, Negative-QTOFsplash10-006x-9000000000-bc267c34e8d1ebde50362021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C 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]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012876
KNApSAcK IDNot Available
Chemspider ID11105
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11593
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1053041
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .