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Showing metabocard for Dehydroacetic acid (HMDB0250943)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:06:01 UTC
Update Date2021-09-26 23:02:40 UTC
HMDB IDHMDB0250943
Secondary Accession NumbersNone
Metabolite Identification
Common NameDehydroacetic acid
Descriptiondehydroacetic acid, also known as biocide 470F or methylacetopyronone, belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond. dehydroacetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Dehydroacetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dehydroacetic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0250943 (Dehydroacetic acid)


  Mrv1533004261516532D          

 12 12  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   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
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
M  END
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3D MOL for HMDB0250943 (Dehydroacetic acid)

HMDB0250943
     RDKit          3D
Dehydroacetic acid
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.2608    0.2822   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1802   -0.3027    0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571   -1.2189    1.4058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017    0.2272    0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621   -0.4682    1.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985   -1.1616    2.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843   -0.3415    1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9866   -0.0235   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4042    0.1233   -0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270    0.1799   -1.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319    0.0707   -0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662   -0.1543   -1.8451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2434    0.2071    0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4055   -0.2013   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0316    1.3612   -0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8443    1.3149    0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513   -0.4991    1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0792    0.1778    0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7110   -0.6638   -1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5158    1.0907   -1.1125 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  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11  4  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  7 17  1  0
  9 18  1  0
  9 19  1  0
  9 20  1  0
M  END
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3D SDF for HMDB0250943 (Dehydroacetic acid)


  Mrv1533004261516532D          

 12 12  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   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
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250943

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1C(=O)OC(C)=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7H,1-2H3

> <INCHI_KEY>
PGRHXDWITVMQBC-UHFFFAOYSA-N

> <FORMULA>
C8H8O4

> <MOLECULAR_WEIGHT>
168.148

> <EXACT_MASS>
168.042258738

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.582167640039788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-acetyl-6-methyl-3,4-dihydro-2H-pyran-2,4-dione

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
0.4352045773333331

> <ALOGPS_LOGS>
-0.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.091813367855032

> <JCHEM_PKA_STRONGEST_BASIC>
-6.0375869134285365

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
41.334

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dehydroacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0250943 (Dehydroacetic acid)

HMDB0250943
     RDKit          3D
Dehydroacetic acid
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.2608    0.2822   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1802   -0.3027    0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571   -1.2189    1.4058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017    0.2272    0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621   -0.4682    1.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985   -1.1616    2.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843   -0.3415    1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9866   -0.0235   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4042    0.1233   -0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270    0.1799   -1.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319    0.0707   -0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662   -0.1543   -1.8451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2434    0.2071    0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4055   -0.2013   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0316    1.3612   -0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8443    1.3149    0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513   -0.4991    1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0792    0.1778    0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7110   -0.6638   -1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5158    1.0907   -1.1125 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  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11  4  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  7 17  1  0
  9 18  1  0
  9 19  1  0
  9 20  1  0
M  END
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PDB for HMDB0250943 (Dehydroacetic acid)

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10                                                            
CONECT   12    8                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0250943 (Dehydroacetic acid)

COMPND    HMDB0250943
HETATM    1  C1  UNL     1      -3.261   0.282  -0.179  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.180  -0.303   0.620  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.357  -1.219   1.406  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.802   0.227   0.484  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.162  -0.468   1.354  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.199  -1.162   2.334  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.584  -0.341   1.060  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.987  -0.024  -0.168  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.404   0.123  -0.543  1.00  0.00           C  
HETATM   10  O3  UNL     1       1.027   0.180  -1.143  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.332   0.071  -0.914  1.00  0.00           C  
HETATM   12  O4  UNL     1      -1.166  -0.154  -1.845  1.00  0.00           O  
HETATM   13  H1  UNL     1      -4.243   0.207   0.356  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.406  -0.201  -1.168  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.032   1.361  -0.390  1.00  0.00           H  
HETATM   16  H4  UNL     1      -0.844   1.315   0.686  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.351  -0.499   1.818  1.00  0.00           H  
HETATM   18  H6  UNL     1       4.079   0.178   0.335  1.00  0.00           H  
HETATM   19  H7  UNL     1       3.711  -0.664  -1.264  1.00  0.00           H  
HETATM   20  H8  UNL     1       3.516   1.091  -1.113  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3    4
CONECT    4    5   11   16
CONECT    5    6    6    7
CONECT    7    8    8   17
CONECT    8    9   10
CONECT    9   18   19   20
CONECT   10   11
CONECT   11   12   12
END
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SMILES for HMDB0250943 (Dehydroacetic acid)

CC(=O)C1C(=O)OC(C)=CC1=O
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INCHI for HMDB0250943 (Dehydroacetic acid)

InChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Biocide 470FChEBI
MethylacetopyrononeChEBI
DehydroacetateGenerator
DHASMeSH
Dehydroacetic acid, zinc ion (1-)MeSH
DHA-SMeSH
Dehydroacetic acid, potassium ion (1-)MeSH
Sodium dehydroacetateMeSH
Dehydroacetic acid ion (1-)MeSH
Dehydroacetic acid, sodium ion (1-)MeSH
Dihydroxyacetone sulfateMeSH
Dehydroacetic acid, sodium monohydrate ion (1-)MeSH
e265ChEMBL
Chemical FormulaC8H8O4
Average Molecular Weight168.148
Monoisotopic Molecular Weight168.042258738
IUPAC Name3-acetyl-6-methyl-3,4-dihydro-2H-pyran-2,4-dione
Traditional Namedehydroacetic acid
CAS Registry NumberNot Available
SMILES
CC(=O)C1C(=O)OC(C)=CC1=O
InChI Identifier
InChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7H,1-2H3
InChI KeyPGRHXDWITVMQBC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrans
Sub ClassPyranones and derivatives
Direct ParentDihydropyranones
Alternative Parents
Substituents
  • Dihydropyranone
  • 1,3-diketone
  • 1,3-dicarbonyl compound
  • Enol ester
  • Cyclic ketone
  • Lactone
  • Ketone
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Carbonyl group
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.11ALOGPS
logP0.44ChemAxon
logS-0.86ALOGPS
pKa (Strongest Acidic)1.09ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area60.44 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity41.33 m³·mol⁻¹ChemAxon
Polarizability15.58 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+131.48630932474
DeepCCS[M-H]-128.19930932474
DeepCCS[M-2H]-165.17730932474
DeepCCS[M+Na]+140.69630932474
AllCCS[M+H]+134.532859911
AllCCS[M+H-H2O]+130.032859911
AllCCS[M+NH4]+138.632859911
AllCCS[M+Na]+139.832859911
AllCCS[M-H]-133.032859911
AllCCS[M+Na-2H]-134.132859911
AllCCS[M+HCOO]-135.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202211.537 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20220.06 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1513.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid366.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid108.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid222.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid62.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid383.5 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 Acid442.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)93.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid825.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid324.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1178.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid251.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid311.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate541.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA251.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water107.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dehydroacetic acidCC(=O)C1C(=O)OC(C)=CC1=O2348.3Standard polar33892256
Dehydroacetic acidCC(=O)C1C(=O)OC(C)=CC1=O1364.5Standard non polar33892256
Dehydroacetic acidCC(=O)C1C(=O)OC(C)=CC1=O1457.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Dehydroacetic acid,1TMS,isomer #1CC1=CC(=O)C(=C(C)O[Si](C)(C)C)C(=O)O11535.4Semi standard non polar33892256
Dehydroacetic acid,1TMS,isomer #1CC1=CC(=O)C(=C(C)O[Si](C)(C)C)C(=O)O11522.3Standard non polar33892256
Dehydroacetic acid,1TMS,isomer #1CC1=CC(=O)C(=C(C)O[Si](C)(C)C)C(=O)O12118.8Standard polar33892256
Dehydroacetic acid,1TMS,isomer #2CC(=O)C1=C(O[Si](C)(C)C)C=C(C)OC1=O1588.0Semi standard non polar33892256
Dehydroacetic acid,1TMS,isomer #2CC(=O)C1=C(O[Si](C)(C)C)C=C(C)OC1=O1537.5Standard non polar33892256
Dehydroacetic acid,1TMS,isomer #2CC(=O)C1=C(O[Si](C)(C)C)C=C(C)OC1=O1853.2Standard polar33892256
Dehydroacetic acid,1TMS,isomer #3C=C(O[Si](C)(C)C)C1C(=O)C=C(C)OC1=O1528.5Semi standard non polar33892256
Dehydroacetic acid,1TMS,isomer #3C=C(O[Si](C)(C)C)C1C(=O)C=C(C)OC1=O1495.6Standard non polar33892256
Dehydroacetic acid,1TMS,isomer #3C=C(O[Si](C)(C)C)C1C(=O)C=C(C)OC1=O2064.5Standard polar33892256
Dehydroacetic acid,2TMS,isomer #1C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C(C)OC1=O1695.9Semi standard non polar33892256
Dehydroacetic acid,2TMS,isomer #1C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C(C)OC1=O1622.6Standard non polar33892256
Dehydroacetic acid,2TMS,isomer #1C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C=C(C)OC1=O1790.3Standard polar33892256
Dehydroacetic acid,1TBDMS,isomer #1CC1=CC(=O)C(=C(C)O[Si](C)(C)C(C)(C)C)C(=O)O11779.3Semi standard non polar33892256
Dehydroacetic acid,1TBDMS,isomer #1CC1=CC(=O)C(=C(C)O[Si](C)(C)C(C)(C)C)C(=O)O11773.5Standard non polar33892256
Dehydroacetic acid,1TBDMS,isomer #1CC1=CC(=O)C(=C(C)O[Si](C)(C)C(C)(C)C)C(=O)O12246.4Standard polar33892256
Dehydroacetic acid,1TBDMS,isomer #2CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(C)OC1=O1840.5Semi standard non polar33892256
Dehydroacetic acid,1TBDMS,isomer #2CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(C)OC1=O1765.0Standard non polar33892256
Dehydroacetic acid,1TBDMS,isomer #2CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(C)OC1=O2031.3Standard polar33892256
Dehydroacetic acid,1TBDMS,isomer #3C=C(O[Si](C)(C)C(C)(C)C)C1C(=O)C=C(C)OC1=O1759.3Semi standard non polar33892256
Dehydroacetic acid,1TBDMS,isomer #3C=C(O[Si](C)(C)C(C)(C)C)C1C(=O)C=C(C)OC1=O1735.2Standard non polar33892256
Dehydroacetic acid,1TBDMS,isomer #3C=C(O[Si](C)(C)C(C)(C)C)C1C(=O)C=C(C)OC1=O2170.1Standard polar33892256
Dehydroacetic acid,2TBDMS,isomer #1C=C(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C=C(C)OC1=O2145.9Semi standard non polar33892256
Dehydroacetic acid,2TBDMS,isomer #1C=C(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C=C(C)OC1=O2050.8Standard non polar33892256
Dehydroacetic acid,2TBDMS,isomer #1C=C(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C=C(C)OC1=O2098.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dehydroacetic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9400000000-f1f92b5ea9b044513f802021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dehydroacetic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Dehydroacetic acid 40V, Negative-QTOFsplash10-001l-9000000000-181425ec110b9c5a97762021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dehydroacetic acid 10V, Negative-QTOFsplash10-001i-9200000000-45d1ecab9ba1f91883a32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dehydroacetic acid 20V, Negative-QTOFsplash10-001i-9000000000-b7184d63f9162734651f2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydroacetic acid 10V, Positive-QTOFsplash10-014i-0900000000-4d35cc6098ee826fca242016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydroacetic acid 20V, Positive-QTOFsplash10-014i-1900000000-b3b4599d3246305b799d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydroacetic acid 40V, Positive-QTOFsplash10-014i-9500000000-887adc93442631e8c7822016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydroacetic acid 10V, Negative-QTOFsplash10-014i-0900000000-d043341fb28af6588ee62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydroacetic acid 20V, Negative-QTOFsplash10-004i-6900000000-974c56abc820c340449a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydroacetic acid 40V, Negative-QTOFsplash10-0019-9200000000-751c57b9608b2616520e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydroacetic acid 10V, Negative-QTOFsplash10-014i-0900000000-6e712cdb65dbb12e2ca92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydroacetic acid 20V, Negative-QTOFsplash10-00o3-9800000000-ed75a89680bf02fd80322021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydroacetic acid 40V, Negative-QTOFsplash10-066r-9000000000-6ddbe4c8dfd2769248222021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydroacetic acid 10V, Positive-QTOFsplash10-014i-1900000000-311f6e4a17bcb9fe31c32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydroacetic acid 20V, Positive-QTOFsplash10-00l6-9200000000-129dec7fc77097bdc1272021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydroacetic acid 40V, Positive-QTOFsplash10-0006-9000000000-ebd34c53bbfcb86a98aa2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDehydroacetic_acid
METLIN IDNot Available
PubChem Compound122903
PDB IDNot Available
ChEBI ID137426
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]