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Showing metabocard for trans-2-Hexenedioic acid (HMDB0013311)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2009-11-30 15:52:44 UTC
Update Date2023-02-21 17:17:58 UTC
HMDB IDHMDB0013311
Secondary Accession Numbers
  • HMDB13311
Metabolite Identification
Common Nametrans-2-Hexenedioic acid
Descriptiontrans-2-Hexenedioic acid, also known as trans-2,3-dehydroadipate or (e)-hex-2-enedioic acid, 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. Based on a literature review a significant number of articles have been published on trans-2-Hexenedioic acid.
Structure
Data?1676999878
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0013311 (trans-2-Hexenedioic acid)


  Mrv0541 02251208202D          

 10  9  0  0  0  0            999 V2000
    5.6856   -9.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5106   -9.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9231  -10.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7481  -10.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1606  -10.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9856  -10.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2731   -8.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2731  -10.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3981  -11.5266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3981  -10.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  1  2  0  0  0  0
  9  6  1  0  0  0  0
 10  6  2  0  0  0  0
M  END
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3D MOL for HMDB0013311 (trans-2-Hexenedioic acid)

HMDB0013311
     RDKit          3D
trans-2-Hexenedioic acid
 18 17  0  0  0  0  0  0  0  0999 V2000
    3.8943    0.1068    1.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1694   -0.1082    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7210   -0.1161   -0.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401   -0.3437    0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323   -0.5776   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5157   -0.8149    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3525    0.2310   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7899   -0.0260   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1240   -0.9947    0.4514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7575    0.8257   -0.8361 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8362   -0.9853   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122   -0.3364    1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3123   -0.5960   -1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7394   -1.8221   -0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280   -0.8545    1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1289    0.1302   -1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0560    1.2477   -0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7261    0.6548   -0.6089 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  2  0
  5  6  1  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
  5 13  1  0
  6 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 HMDB0013311 (trans-2-Hexenedioic acid)


  Mrv0541 02251208202D          

 10  9  0  0  0  0            999 V2000
    5.6856   -9.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5106   -9.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9231  -10.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7481  -10.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1606  -10.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9856  -10.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2731   -8.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2731  -10.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3981  -11.5266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3981  -10.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  1  2  0  0  0  0
  9  6  1  0  0  0  0
 10  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013311

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,7,8)(H,9,10)/b3-1+

> <INCHI_KEY>
HSBSUGYTMJWPAX-HNQUOIGGSA-N

> <FORMULA>
C6H8O4

> <MOLECULAR_WEIGHT>
144.1253

> <EXACT_MASS>
144.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.600472093603482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-hex-2-enedioic acid

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
0.4884778523333334

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.687668865642289

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.894061525529973

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
33.832300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-β-hydromuconic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0013311 (trans-2-Hexenedioic acid)

HMDB0013311
     RDKit          3D
trans-2-Hexenedioic acid
 18 17  0  0  0  0  0  0  0  0999 V2000
    3.8943    0.1068    1.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1694   -0.1082    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7210   -0.1161   -0.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401   -0.3437    0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323   -0.5776   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5157   -0.8149    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3525    0.2310   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7899   -0.0260   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1240   -0.9947    0.4514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7575    0.8257   -0.8361 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8362   -0.9853   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122   -0.3364    1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3123   -0.5960   -1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7394   -1.8221   -0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280   -0.8545    1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1289    0.1302   -1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0560    1.2477   -0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7261    0.6548   -0.6089 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  2  0
  5  6  1  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
  5 13  1  0
  6 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 HMDB0013311 (trans-2-Hexenedioic acid)

HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0      10.613 -17.515   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.153 -17.515   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.923 -18.849   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.463 -18.849   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.233 -20.183   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.773 -20.183   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.843 -16.181   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       9.843 -18.849   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      17.543 -21.516   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      17.543 -18.849   0.000  0.00  0.00           O+0
CONECT    1    2    7    8                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    9   10                                                  
CONECT    7    1                                                            
CONECT    8    1                                                            
CONECT    9    6                                                            
CONECT   10    6                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0013311 (trans-2-Hexenedioic acid)

COMPND    HMDB0013311
HETATM    1  O1  UNL     1       3.894   0.107   1.704  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.169  -0.108   0.711  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.721  -0.116  -0.533  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.740  -0.344   0.950  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.932  -0.578  -0.089  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.516  -0.815   0.168  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.352   0.231  -0.544  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.790  -0.026  -0.273  1.00  0.00           C  
HETATM    9  O3  UNL     1      -3.124  -0.995   0.451  1.00  0.00           O  
HETATM   10  O4  UNL     1      -3.758   0.826  -0.836  1.00  0.00           O  
HETATM   11  H1  UNL     1       3.836  -0.985  -1.060  1.00  0.00           H  
HETATM   12  H2  UNL     1       1.312  -0.336   1.928  1.00  0.00           H  
HETATM   13  H3  UNL     1       1.312  -0.596  -1.096  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.739  -1.822  -0.241  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.728  -0.854   1.244  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.129   0.130  -1.646  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.056   1.248  -0.230  1.00  0.00           H  
HETATM   18  H8  UNL     1      -4.726   0.655  -0.609  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   11
CONECT    4    5    5   12
CONECT    5    6   13
CONECT    6    7   14   15
CONECT    7    8   16   17
CONECT    8    9    9   10
CONECT   10   18
END
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SMILES for HMDB0013311 (trans-2-Hexenedioic acid)

OC(=O)CC\C=C\C(O)=O
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INCHI for HMDB0013311 (trans-2-Hexenedioic acid)

InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,7,8)(H,9,10)/b3-1+
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(e)-Hex-2-enedioic acidChEBI
trans-2,3-Dehydroadipic acidChEBI
trans-2,3-Didehydroadipic acidChEBI
(e)-Hex-2-enedioateGenerator
trans-2,3-DehydroadipateGenerator
trans-2,3-DidehydroadipateGenerator
trans-2-HexenedioateGenerator
(2E)-Hex-2-enedioateHMDB
(2E)-Hex-2-enedioic acidHMDB
Chemical FormulaC6H8O4
Average Molecular Weight144.1253
Monoisotopic Molecular Weight144.042258744
IUPAC Name(2E)-hex-2-enedioic acid
Traditional Nametrans-β-hydromuconic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CC\C=C\C(O)=O
InChI Identifier
InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,7,8)(H,9,10)/b3-1+
InChI KeyHSBSUGYTMJWPAX-HNQUOIGGSA-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 SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility9.54 g/LALOGPS
logP0.32ALOGPS
logP0.49ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)3.89ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity33.83 m³·mol⁻¹ChemAxon
Polarizability13.6 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]+132.631661259
DarkChem[M-H]-128.0731661259
DeepCCS[M+H]+127.76430932474
DeepCCS[M-H]-124.48430932474
DeepCCS[M-2H]-161.26730932474
DeepCCS[M+Na]+136.33930932474
AllCCS[M+H]+132.132859911
AllCCS[M+H-H2O]+128.032859911
AllCCS[M+NH4]+135.932859911
AllCCS[M+Na]+137.032859911
AllCCS[M-H]-128.832859911
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, 2022.2.52 minutes32390414
Predicted by Siyang on May 30, 20229.9269 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.0 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid85.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1173.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid329.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid84.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid207.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid79.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid270.8 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 Acid308.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)150.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid729.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid236.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid925.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid230.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid251.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate693.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA253.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water253.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
trans-2-Hexenedioic acidOC(=O)CC\C=C\C(O)=O2437.1Standard polar33892256
trans-2-Hexenedioic acidOC(=O)CC\C=C\C(O)=O1140.3Standard non polar33892256
trans-2-Hexenedioic acidOC(=O)CC\C=C\C(O)=O1421.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
trans-2-Hexenedioic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)CC/C=C/C(=O)O1467.8Semi standard non polar33892256
trans-2-Hexenedioic acid,1TMS,isomer #2C[Si](C)(C)OC(=O)/C=C/CCC(=O)O1485.3Semi standard non polar33892256
trans-2-Hexenedioic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)/C=C/CCC(=O)O[Si](C)(C)C1537.3Semi standard non polar33892256
trans-2-Hexenedioic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC/C=C/C(=O)O1723.9Semi standard non polar33892256
trans-2-Hexenedioic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)/C=C/CCC(=O)O1726.3Semi standard non polar33892256
trans-2-Hexenedioic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)/C=C/CCC(=O)O[Si](C)(C)C(C)(C)C1979.9Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected and Quantified0 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Normal		 details
UrineDetected and Quantified0 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Normal		 details
UrineDetected and Quantified0.784 +/- 1.569 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Normal		 details
UrineDetected and Quantified10.198 +/- 7.0601 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Normal		 details
UrineDetected and Quantified4.707 +/- 0.784 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Normal		 details
UrineDetected and Quantified6.276 +/- 1.569 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected and Quantified0 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Medium Chain Acyl-CoA Dehydrogenase Deficiency		 details
UrineDetected and Quantified0 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Medium Chain Acyl-CoA Dehydrogenase Deficiency		 details
UrineDetected and Quantified0 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Medium Chain Acyl-CoA Dehydrogenase Deficiency		 details
UrineDetected and Quantified9.413 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Medium Chain Acyl-CoA Dehydrogenase Deficiency		 details
UrineDetected and Quantified38.438 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Medium Chain Acyl-CoA Dehydrogenase Deficiency		 details
Associated Disorders and Diseases
Disease References
Medium Chain Acyl-CoA Dehydrogenase Deficiency
  1. Tserng KY, Jin SJ, Kerr DS, Hoppel CL: Abnormal urinary excretion of unsaturated dicarboxylic acids in patients with medium-chain acyl-CoA dehydrogenase deficiency. J Lipid Res. 1990 May;31(5):763-71. [PubMed:2380628 ]
Associated OMIM IDs
  • 201450 (Medium Chain Acyl-CoA Dehydrogenase Deficiency)
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029375
KNApSAcK IDNot Available
Chemspider ID9052499
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10877230
PDB IDNot Available
ChEBI ID49296
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00029972
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]
  2. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  3. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  4. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  5. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.