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Showing metabocard for 3-Hydroxyadipic acid (HMDB0000345)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:14:44 UTC
HMDB IDHMDB0000345
Secondary Accession Numbers
  • HMDB00345
Metabolite Identification
Common Name3-Hydroxyadipic acid
Description3-Hydroxyadipic acid, also known as 3-hydroxyadipate, belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. 3-Hydroxyadipic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 3-hydroxyadipic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3-Hydroxyadipic acid.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000345 (3-Hydroxyadipic acid)


  Mrv0541 02231218282D          

 11 10  0  0  0  0            999 V2000
   12.8187  -15.7898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9622  -14.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9608  -14.9648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2477  -15.7898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6753  -13.7272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8187  -14.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1043  -14.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5333  -14.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3898  -14.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2477  -14.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6753  -14.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
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3D MOL for HMDB0000345 (3-Hydroxyadipic acid)

HMDB0000345
     RDKit          3D
3-Hydroxyadipic acid
 21 20  0  0  0  0  0  0  0  0999 V2000
   -1.8097    1.1147   -1.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4593    0.2536   -1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6837   -0.1427   -1.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9274   -0.3312    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889    0.2001    0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5100   -0.0116   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864   -1.3674   -0.5675 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779    0.5857    0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138    0.4020   -0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0592    1.2055   -1.6243 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7779   -0.6628   -0.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5405    0.2444   -1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453   -1.4514    0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017   -0.1046    1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889   -0.3328    1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750    1.2632    0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056    0.4550   -1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -1.9405   -0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027    0.1389    1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342    1.6799    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529   -1.1979    0.3876 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  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
 11 21  1  0
M  END
Download

3D SDF for HMDB0000345 (3-Hydroxyadipic acid)


  Mrv0541 02231218282D          

 11 10  0  0  0  0            999 V2000
   12.8187  -15.7898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9622  -14.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9608  -14.9648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2477  -15.7898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6753  -13.7272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8187  -14.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1043  -14.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5333  -14.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3898  -14.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2477  -14.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6753  -14.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000345

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CCC(O)=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O5/c7-4(3-6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)

> <INCHI_KEY>
YVOMYDHIQVMMTA-UHFFFAOYSA-N

> <FORMULA>
C6H10O5

> <MOLECULAR_WEIGHT>
162.1406

> <EXACT_MASS>
162.05282343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
14.77758062589532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxyhexanedioic acid

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-0.7401567043333332

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.456438347376524

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6988469573165053

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8079016560382133

> <JCHEM_POLAR_SURFACE_AREA>
94.82999999999998

> <JCHEM_REFRACTIVITY>
34.2545

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxyadipic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0000345 (3-Hydroxyadipic acid)

HMDB0000345
     RDKit          3D
3-Hydroxyadipic acid
 21 20  0  0  0  0  0  0  0  0999 V2000
   -1.8097    1.1147   -1.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4593    0.2536   -1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6837   -0.1427   -1.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9274   -0.3312    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889    0.2001    0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5100   -0.0116   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864   -1.3674   -0.5675 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779    0.5857    0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138    0.4020   -0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0592    1.2055   -1.6243 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7779   -0.6628   -0.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5405    0.2444   -1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453   -1.4514    0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017   -0.1046    1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889   -0.3328    1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750    1.2632    0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056    0.4550   -1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -1.9405   -0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027    0.1389    1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342    1.6799    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529   -1.1979    0.3876 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  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
 11 21  1  0
M  END
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PDB for HMDB0000345 (3-Hydroxyadipic acid)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      23.928 -29.474   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      27.929 -27.164   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      18.593 -27.934   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      26.596 -29.474   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      19.927 -25.624   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      23.928 -27.934   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.595 -27.164   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.262 -27.164   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.261 -27.934   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.596 -27.934   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.927 -27.164   0.000  0.00  0.00           C+0
CONECT    1    6                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   10                                                            
CONECT    5   11                                                            
CONECT    6    1    7    8                                                  
CONECT    7    6    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    2    4    8                                                  
CONECT   11    3    5    9                                                  
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0000345 (3-Hydroxyadipic acid)

COMPND    HMDB0000345
HETATM    1  O1  UNL     1      -1.810   1.115  -1.633  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.459   0.254  -1.008  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.684  -0.143  -1.500  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.927  -0.331   0.234  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.589   0.200   0.618  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.510  -0.012  -0.359  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.686  -1.367  -0.567  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.778   0.586   0.263  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.914   0.402  -0.672  1.00  0.00           C  
HETATM   10  O4  UNL     1       3.059   1.206  -1.624  1.00  0.00           O  
HETATM   11  O5  UNL     1       3.778  -0.663  -0.451  1.00  0.00           O  
HETATM   12  H1  UNL     1      -4.541   0.244  -1.108  1.00  0.00           H  
HETATM   13  H2  UNL     1      -1.945  -1.451   0.186  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.602  -0.105   1.115  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.289  -0.333   1.568  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.675   1.263   0.906  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.406   0.455  -1.336  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.000  -1.940  -0.180  1.00  0.00           H  
HETATM   19  H8  UNL     1       2.003   0.139   1.248  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.634   1.680   0.404  1.00  0.00           H  
HETATM   21  H10 UNL     1       3.753  -1.198   0.388  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   12
CONECT    4    5   13   14
CONECT    5    6   15   16
CONECT    6    7    8   17
CONECT    7   18
CONECT    8    9   19   20
CONECT    9   10   10   11
CONECT   11   21
END
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SMILES for HMDB0000345 (3-Hydroxyadipic acid)

OC(CCC(O)=O)CC(O)=O
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INCHI for HMDB0000345 (3-Hydroxyadipic acid)

InChI=1S/C6H10O5/c7-4(3-6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-HydroxyadipateGenerator
(3S)-3-HydroxyadipateHMDB
(3S)-3-Hydroxyadipic acidHMDB
3-HydroxyhexanedioateHMDB
3-Hydroxyhexanedioic acidHMDB
3-Hydroxy-adipateHMDB
3-Hydroxyadipic acidMeSH
Chemical FormulaC6H10O5
Average Molecular Weight162.1406
Monoisotopic Molecular Weight162.05282343
IUPAC Name3-hydroxyhexanedioic acid
Traditional Name3-hydroxyadipic acid
CAS Registry Number14292-29-6
SMILES
OC(CCC(O)=O)CC(O)=O
InChI Identifier
InChI=1S/C6H10O5/c7-4(3-6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)
InChI KeyYVOMYDHIQVMMTA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassHydroxy acids and derivatives
Sub ClassMedium-chain hydroxy acids and derivatives
Direct ParentMedium-chain hydroxy acids and derivatives
Alternative Parents
Substituents
  • Medium-chain hydroxy acid
  • Medium-chain fatty acid
  • Beta-hydroxy acid
  • Hydroxy fatty acid
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Fatty acid
  • Secondary alcohol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
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 Solubility88.2 g/LALOGPS
logP-0.89ALOGPS
logP-0.74ChemAxon
logS-0.26ALOGPS
pKa (Strongest Acidic)3.7ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area94.83 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity34.25 m³·mol⁻¹ChemAxon
Polarizability14.78 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]+136.58831661259
DarkChem[M-H]-131.07931661259
AllCCS[M+H]+136.732859911
AllCCS[M-H]-131.4832859911
DeepCCS[M+H]+127.9230932474
DeepCCS[M-H]-124.42330932474
DeepCCS[M-2H]-161.25630932474
DeepCCS[M+Na]+136.4830932474
AllCCS[M+H]+136.732859911
AllCCS[M+H-H2O]+132.832859911
AllCCS[M+NH4]+140.332859911
AllCCS[M+Na]+141.432859911
AllCCS[M-H]-131.532859911
AllCCS[M+Na-2H]-133.332859911
AllCCS[M+HCOO]-135.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Hydroxyadipic acidOC(CCC(O)=O)CC(O)=O2597.5Standard polar33892256
3-Hydroxyadipic acidOC(CCC(O)=O)CC(O)=O1184.3Standard non polar33892256
3-Hydroxyadipic acidOC(CCC(O)=O)CC(O)=O1499.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Hydroxyadipic acid,1TMS,isomer #1C[Si](C)(C)OC(CCC(=O)O)CC(=O)O1548.4Semi standard non polar33892256
3-Hydroxyadipic acid,1TMS,isomer #2C[Si](C)(C)OC(=O)CCC(O)CC(=O)O1562.4Semi standard non polar33892256
3-Hydroxyadipic acid,1TMS,isomer #3C[Si](C)(C)OC(=O)CC(O)CCC(=O)O1543.5Semi standard non polar33892256
3-Hydroxyadipic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CCC(CC(=O)O)O[Si](C)(C)C1638.6Semi standard non polar33892256
3-Hydroxyadipic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)CC(CCC(=O)O)O[Si](C)(C)C1608.5Semi standard non polar33892256
3-Hydroxyadipic acid,2TMS,isomer #3C[Si](C)(C)OC(=O)CCC(O)CC(=O)O[Si](C)(C)C1631.0Semi standard non polar33892256
3-Hydroxyadipic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)CCC(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C1685.6Semi standard non polar33892256
3-Hydroxyadipic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(CCC(=O)O)CC(=O)O1811.4Semi standard non polar33892256
3-Hydroxyadipic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC(=O)O1828.7Semi standard non polar33892256
3-Hydroxyadipic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CC(O)CCC(=O)O1820.6Semi standard non polar33892256
3-Hydroxyadipic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCC(CC(=O)O)O[Si](C)(C)C(C)(C)C2118.0Semi standard non polar33892256
3-Hydroxyadipic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CC(CCC(=O)O)O[Si](C)(C)C(C)(C)C2075.4Semi standard non polar33892256
3-Hydroxyadipic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC(=O)O[Si](C)(C)C(C)(C)C2083.5Semi standard non polar33892256
3-Hydroxyadipic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCC(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2326.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxyadipic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9400000000-e20b993bc6cf485e56992017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxyadipic acid GC-MS (3 TMS) - 70eV, Positivesplash10-01w0-9083000000-25f6c9a071b8d42eb8832017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxyadipic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxyadipic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxyadipic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxyadipic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxyadipic acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxyadipic acid GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxyadipic acid GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxyadipic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxyadipic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxyadipic acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxyadipic acid GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxyadipic acid GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxyadipic acid GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxyadipic acid GC-MS (TBDMS_3_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Hydroxyadipic acid Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-01ox-0900000000-f33eb0251101e026565c2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Hydroxyadipic acid Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-0udi-0900000000-199210cf6818091d598c2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Hydroxyadipic acid Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-03di-9400000000-4ea531d70611e020b9bf2012-07-24HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyadipic acid 10V, Positive-QTOFsplash10-002b-0900000000-07aa6e5661a1d39a08f72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyadipic acid 20V, Positive-QTOFsplash10-0002-7900000000-3084197d7bf416bc69cd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyadipic acid 40V, Positive-QTOFsplash10-0aba-9000000000-f6a6c55b25d4edd1d2032017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyadipic acid 10V, Negative-QTOFsplash10-03dl-1900000000-6141315bb67c12fbec482017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyadipic acid 20V, Negative-QTOFsplash10-0297-4900000000-00340ec1f2c529c488482017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyadipic acid 40V, Negative-QTOFsplash10-0a4l-9000000000-0cd310654bcbf466b2df2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyadipic acid 10V, Negative-QTOFsplash10-0002-9300000000-30b577c24f526a0bfaee2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyadipic acid 20V, Negative-QTOFsplash10-052b-9000000000-9082e12e7bd2567f69122021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyadipic acid 40V, Negative-QTOFsplash10-0ab9-9000000000-42f2ff44a3c9a2bd76fc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyadipic acid 10V, Positive-QTOFsplash10-00mk-3900000000-8e9a96b0612166c873382021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyadipic acid 20V, Positive-QTOFsplash10-05g1-9200000000-b6e9ec3b39c1981233ea2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyadipic acid 40V, Positive-QTOFsplash10-0596-9000000000-6c1a50c234b568d672a12021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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
  • Cytoplasm (predicted from logP)
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot Available
Normal
      Not Available
 details
UrineDetected and Quantified3.1-6.0 umol/mmol creatinineAdult (>18 years old)FemaleNormal details
UrineDetected and Quantified5.578 +/- 7.670 umol/mmol creatinineChildren (1-13 years old)Not Specified
Normal		 details
UrineDetected and Quantified25.800 +/- 18.827 umol/mmol creatinineChildren (1-13 years old)Not Specified
Normal		 details
UrineDetected and Quantified13.946 +/- 2.789 umol/mmol creatinineChildren (1-13 years old)Not Specified
Normal		 details
UrineDetected and Quantified26.497 +/- 6.276 umol/mmol creatinineChildren (1-13 years old)Not Specified
Normal		 details
UrineDetected and Quantified57.178 +/- 34.865 umol/mmol creatinineChildren (1-13 years old)Not Specified
Normal		 details
UrineDetected and Quantified0-0.9 umol/mmol creatinineInfant (0-1 year old)Female
Normal		 details
UrineDetected and Quantified0-1.0 umol/mmol creatinineInfant (0-1 year old)Male
Normal		 details
UrineDetected and Quantified0-2.0 umol/mmol creatinineInfant (0-1 year old)Male
Normal		 details
UrineDetected and Quantified0-4.8 umol/mmol creatinineInfant (0-1 year old)Female
Normal		 details
UrineDetected and Quantified9.6 (3.2-31.2) umol/mmol creatinineNewborn (0-30 days old)BothNormal details
UrineDetected and Quantified11.9 (3.8-43.6) umol/mmol creatinineInfant (0-1 year old)BothNormal details
UrineDetected and Quantified2.2 (0.1-11.2) umol/mmol creatinineChildren (1-13 years old)Both
Normal		 details
UrineDetected and Quantified1.7 (0.7-6.8) umol/mmol creatinineChildren (1-13 years old)Both
Normal		 details
UrineDetected and Quantified1.4 (0.1-4.0) umol/mmol creatinineAdolescent (13-18 years old)Both
Normal		 details
UrineDetected and Quantified4.2-5.7 umol/mmol creatinineAdult (>18 years old)MaleNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected and Quantified47.416-340.978 umol/mmol creatinineInfant (0-1 year old)Not Specified3-Hydroxydicarboxylic aciduria details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothBladder cancer details
Associated Disorders and Diseases
Disease References
3-Hydroxydicarboxylic aciduria
  1. Tserng KY, Jin SJ, Kerr DS, Hoppel CL: Urinary 3-hydroxydicarboxylic acids in pathophysiology of metabolic disorders with dicarboxylic aciduria. Metabolism. 1991 Jul;40(7):676-82. [PubMed:1870421 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021968
KNApSAcK IDNot Available
Chemspider ID133894
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID5334
PubChem Compound151913
PDB IDNot Available
ChEBI ID89205
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceChiruta, Chandramouli; Jachak, Santosh; Clive, Derrick L. J. A convenient general method for the synthesis of hydroxy diacids. Tetrahedron Letters (2007), 48(18), 3141-3143.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Guneral F, Bachmann C: Age-related reference values for urinary organic acids in a healthy Turkish pediatric population. Clin Chem. 1994 Jun;40(6):862-6. [PubMed:8087979 ]
  2. Bennett MJ, Ragni MC, Hood I, Hale DE: Comparison of post-mortem urinary and vitreous humour organic acids. Ann Clin Biochem. 1992 Sep;29 ( Pt 5):541-5. [PubMed:1444166 ]
  3. Svendsen JS, Whist JE, Sydnes LK: Absolute configuration of 3-hydroxyadipic acid in human urine. J Chromatogr. 1985 Jan 11;337(1):9-19. [PubMed:3980660 ]
  4. Tserng KY, Jin SJ: Metabolic origin of urinary 3-hydroxy dicarboxylic acids. Biochemistry. 1991 Mar 5;30(9):2508-14. [PubMed:2001377 ]
  5. Grupe A, Spiteller G: New polar acid metabolites in human urine. J Chromatogr. 1981 Dec 11;226(2):301-14. [PubMed:7320161 ]
  6. Tserng KY, Jin SJ, Hoppel CL, Kerr DS, Genuth SM: Urinary 3-hydroxyadipic acid 3,6-lactone: structural identification and effect of fasting in adults and children. Metabolism. 1989 Jul;38(7):655-61. [PubMed:2739576 ]
  7. Kelley RI, Morton DH: 3-Hydroxyoctanoic aciduria: identification of a new organic acid in the urine of a patient with non-ketotic hypoglycemia. Clin Chim Acta. 1988 Jun 30;175(1):19-26. [PubMed:3168281 ]