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Showing metabocard for 3-Hexenedioic acid (HMDB0000393)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:14:46 UTC
HMDB IDHMDB0000393
Secondary Accession Numbers
  • HMDB00393
Metabolite Identification
Common Name3-Hexenedioic acid
Description3-Hexenedioic acid is a normal human unsaturated dicarboxylic acid metabolite with increased excretion in patients with Dicarboxylic aciduria caused by fatty acid metabolism disorders. (PMID 2614263 , 7096501 ) The urinary excretion of 3-Hexenedioic acid is increased in conditions of augmented mobilization of fatty acids or inhibited fatty acid oxidation. (PMID 2001377 ).
Structure
Data?1676999686
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000393 (3-Hexenedioic acid)

HMDB00393.mol
  Mrv1652305261923572D          

 10  9  0  0  0  0            999 V2000
   -2.3621    0.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7787    0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818    0.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -0.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984    0.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9818   -0.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787   -0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621   -0.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9922   -0.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    0.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  2  0  0  0  0
  7 10  2  0  0  0  0
M  END
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3D MOL for HMDB0000393 (3-Hexenedioic acid)

HMDB0000393
     RDKit          3D
3-Hexenedioic acid
 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.5749   -0.1718    1.9544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7706   -0.1907    0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8355   -0.9354    0.2362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8757    0.5654   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587   -0.0934   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6088    0.4447   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -0.2195   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6550   -0.4217    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234   -1.3412    1.7817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7275    0.3798    1.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2943   -0.7349   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518    0.6295   -1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295    1.6247    0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5489   -1.0768   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6113    1.4196    0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095    0.4706   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8338   -1.1646   -0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3533    0.8160    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
 10 18  1  0
M  END
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3D SDF for HMDB0000393 (3-Hexenedioic acid)

HMDB00393.mol
  Mrv1652305261923572D          

 10  9  0  0  0  0            999 V2000
   -2.3621    0.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7787    0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818    0.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -0.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984    0.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9818   -0.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787   -0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621   -0.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9922   -0.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    0.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  2  0  0  0  0
  7 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000393

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C\C=C\CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)/b2-1+

> <INCHI_KEY>
YHGNXQAFNHCBTK-OWOJBTEDSA-N

> <FORMULA>
C6H8O4

> <MOLECULAR_WEIGHT>
144.1253

> <EXACT_MASS>
144.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.439568169189208

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-hex-3-enedioic acid

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
0.12873270600000009

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.555552302893718

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.774002953571271

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
33.8556

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hexenedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0000393 (3-Hexenedioic acid)

HMDB0000393
     RDKit          3D
3-Hexenedioic acid
 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.5749   -0.1718    1.9544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7706   -0.1907    0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8355   -0.9354    0.2362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8757    0.5654   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587   -0.0934   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6088    0.4447   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -0.2195   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6550   -0.4217    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234   -1.3412    1.7817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7275    0.3798    1.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2943   -0.7349   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518    0.6295   -1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295    1.6247    0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5489   -1.0768   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6113    1.4196    0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095    0.4706   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8338   -1.1646   -0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3533    0.8160    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
 10 18  1  0
M  END
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PDB for HMDB0000393 (3-Hexenedioic acid)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: HMDB00393.mol                                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  O   UNK     0      -4.409   1.580   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.320   0.491   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.833   0.890   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.744  -0.199   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.744   0.199   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.833  -0.890   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.320  -0.491   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.409  -1.580   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -3.719  -0.996   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       3.719   0.996   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7                                                            
CONECT    9    2                                                            
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0000393 (3-Hexenedioic acid)

COMPND    HMDB0000393
HETATM    1  O1  UNL     1      -2.575  -0.172   1.954  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.771  -0.191   0.715  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.836  -0.935   0.236  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.876   0.565  -0.156  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.559  -0.093  -0.372  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.609   0.445  -0.048  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.917  -0.220  -0.267  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.655  -0.422   0.991  1.00  0.00           C  
HETATM    9  O3  UNL     1       2.323  -1.341   1.782  1.00  0.00           O  
HETATM   10  O4  UNL     1       3.728   0.380   1.351  1.00  0.00           O  
HETATM   11  H1  UNL     1      -4.294  -0.735  -0.645  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.352   0.629  -1.176  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.730   1.625   0.175  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.549  -1.077  -0.825  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.611   1.420   0.402  1.00  0.00           H  
HETATM   16  H6  UNL     1       2.510   0.471  -0.930  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.834  -1.165  -0.832  1.00  0.00           H  
HETATM   18  H8  UNL     1       4.353   0.816   0.703  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   11
CONECT    4    5   12   13
CONECT    5    6    6   14
CONECT    6    7   15
CONECT    7    8   16   17
CONECT    8    9    9   10
CONECT   10   18
END
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SMILES for HMDB0000393 (3-Hexenedioic acid)

OC(=O)C\C=C\CC(O)=O
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INCHI for HMDB0000393 (3-Hexenedioic acid)

InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)/b2-1+
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(e)-3-Hexenedioic acidChEBI
(e)-Hex-3-enedioic acidChEBI
(e)-3-HexenedioateGenerator
(e)-Hex-3-enedioateGenerator
3-HexenedioateGenerator
trans-2-Butene-1,4-dicarboxylateHMDB
trans-2-Butene-1,4-dicarboxylic acidHMDB
trans-3-HexenedioateHMDB
trans-3-Hexenedioic acidHMDB
trans-b-HydromuconateHMDB
trans-b-Hydromuconic acidHMDB
trans-beta-HydromuconateHMDB
trans-beta-Hydromuconic acidHMDB
cis,cis-MuconateHMDB
Muconic acidHMDB
trans,trans-Muconic acidHMDB
Muconic acid, (e,e)-isomerHMDB
Chemical FormulaC6H8O4
Average Molecular Weight144.1253
Monoisotopic Molecular Weight144.042258744
IUPAC Name(3E)-hex-3-enedioic acid
Traditional Name3-hexenedioic acid
CAS Registry Number29311-53-3
SMILES
OC(=O)C\C=C\CC(O)=O
InChI Identifier
InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)/b2-1+
InChI KeyYHGNXQAFNHCBTK-OWOJBTEDSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Unsaturated fatty acid
  • Dicarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility17 mg/mLNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility10.9 g/LALOGPS
logP0.29ALOGPS
logP0.13ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)3.77ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity33.86 m³·mol⁻¹ChemAxon
Polarizability13.44 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]+133.68631661259
DarkChem[M-H]-128.04231661259
AllCCS[M+H]+132.10432859911
AllCCS[M-H]-128.70932859911
DeepCCS[M+H]+126.0330932474
DeepCCS[M-H]-122.50930932474
DeepCCS[M-2H]-159.34530932474
DeepCCS[M+Na]+134.59230932474
AllCCS[M+H]+132.132859911
AllCCS[M+H-H2O]+128.032859911
AllCCS[M+NH4]+135.932859911
AllCCS[M+Na]+137.032859911
AllCCS[M-H]-128.732859911
AllCCS[M+Na-2H]-130.932859911
AllCCS[M+HCOO]-133.332859911

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, 2022.2.36 minutes32390414
Predicted by Siyang on May 30, 20229.5067 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.95 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid153.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1029.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid313.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid81.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid195.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid64.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid266.5 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 Acid275.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)272.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid683.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid176.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid893.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid208.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid208.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate749.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA269.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water283.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Hexenedioic acidOC(=O)C\C=C\CC(O)=O2400.6Standard polar33892256
3-Hexenedioic acidOC(=O)C\C=C\CC(O)=O1146.1Standard non polar33892256
3-Hexenedioic acidOC(=O)C\C=C\CC(O)=O1367.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Hexenedioic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C/C=C/CC(=O)O1432.4Semi standard non polar33892256
3-Hexenedioic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C/C=C/CC(=O)O[Si](C)(C)C1494.0Semi standard non polar33892256
3-Hexenedioic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C/C=C/CC(=O)O1677.6Semi standard non polar33892256
3-Hexenedioic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C/C=C/CC(=O)O[Si](C)(C)C(C)(C)C1963.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 3-Hexenedioic acid GC-MS (2 TMS)splash10-001i-9520000000-b72d86d56071d93045eb2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Hexenedioic acid GC-MS (Non-derivatized)splash10-001i-9520000000-b72d86d56071d93045eb2017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hexenedioic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9100000000-34a1e85ca6f17079d1bb2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hexenedioic acid GC-MS (2 TMS) - 70eV, Positivesplash10-00di-7910000000-1dfb4e7a4898f675e3342017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hexenedioic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hexenedioic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hexenedioic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hexenedioic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hexenedioic acid GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Hexenedioic acid Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-002b-5900000000-52bf89bad5493c7c19ff2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Hexenedioic acid Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-0f6t-9400000000-7dcf6eefa47e7232ce6a2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Hexenedioic acid Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-0a4i-9200000000-0a3de47a77158e217f702012-07-24HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexenedioic acid 10V, Positive-QTOFsplash10-004j-1900000000-d810749e568ce62d21f62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexenedioic acid 20V, Positive-QTOFsplash10-002b-9600000000-55baab4cc6350be697092017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexenedioic acid 40V, Positive-QTOFsplash10-0f79-9000000000-a2c8e4e73301f71465302017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexenedioic acid 10V, Negative-QTOFsplash10-0006-1900000000-30a2e879a2c6d59122842017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexenedioic acid 20V, Negative-QTOFsplash10-002f-4900000000-bbe24e4669bbedd9275c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexenedioic acid 40V, Negative-QTOFsplash10-0a4l-9100000000-78ae8f6bebedad2d799e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexenedioic acid 10V, Positive-QTOFsplash10-003s-9400000000-e0a09a1d19a8aa67aeed2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexenedioic acid 20V, Positive-QTOFsplash10-00m0-9000000000-9b8e0a32c510805069d02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexenedioic acid 40V, Positive-QTOFsplash10-0k9i-9000000000-6330b768771c3fe08fee2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexenedioic acid 10V, Negative-QTOFsplash10-002g-4900000000-c8c9f575b7977534efbb2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexenedioic acid 20V, Negative-QTOFsplash10-001i-9400000000-7d88ec707ed313d350342021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexenedioic acid 40V, Negative-QTOFsplash10-001l-9000000000-13570dfd37c6d5058d0a2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)2012-12-04Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart 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 Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022011
KNApSAcK IDNot Available
Chemspider ID4508880
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID5382
PubChem Compound5351896
PDB IDNot Available
ChEBI ID86952
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceStille, J. K. Carbonylation of diolefins. Belg. (1979), 19 pp. CODEN: BEXXAL BE 877770 19791116 CAN 92:214907 AN 1980:214907
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Tserng KY, Jin SJ: Metabolic origin of urinary 3-hydroxy dicarboxylic acids. Biochemistry. 1991 Mar 5;30(9):2508-14. [PubMed:2001377 ]
  2. Jin SJ, Tserng KY: Identification of isomeric unsaturated medium-chain dicarboxylic acids in human urine. J Lipid Res. 1989 Oct;30(10):1611-9. [PubMed:2614263 ]
  3. Tanaka K, Hine DG: Compilation of gas chromatographic retention indices of 163 metabolically important organic acids, and their use in detection of patients with organic acidurias. J Chromatogr. 1982 Apr 30;239:301-22. [PubMed:7096501 ]