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Showing metabocard for 2(R)-Hydroxyadipic acid (HMDB0000368)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2021-09-14 15:00:08 UTC
HMDB IDHMDB0000368
Secondary Accession Numbers
  • HMDB00368
Metabolite Identification
Common Name2(R)-Hydroxyadipic acid
Description2(R)-Hydroxyadipic acid, also known as 2(R)-hydroxyadipate or 2-hydroxy-(R)-hexanedioate, 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 very few articles have been published on 2(R)-Hydroxyadipic acid.
Structure
Data?1582752127
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000368 (2(R)-Hydroxyadipic acid)

2(R)-Hydroxyadipic acid.mol
  Mrv0541 02231218292D          

 11 10  0  0  0  0            999 V2000
   -1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0313    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  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  2 11  1  1  0  0  0
M  END
Download

3D MOL for HMDB0000368 (2(R)-Hydroxyadipic acid)

HMDB0000368
     RDKit          3D
2(R)-Hydroxyadipic acid
 21 20  0  0  0  0  0  0  0  0999 V2000
    1.8298    1.7441    0.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759    0.7512    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731    0.8907    0.4377 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528   -0.4837    1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535   -0.4472    0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352   -0.3138   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6703   -0.2794   -0.5202 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1769   -1.4540    0.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1564    0.9226    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795    2.0512   -0.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195    0.8262    1.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2528    0.8599   -0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2764   -1.3723    0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986   -0.5361    2.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0837   -1.3316    1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0451    0.5005    1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876    0.5144   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283   -1.2577   -1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9086   -0.2305   -1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5053   -2.0925   -0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0386    0.7378    1.1504 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
  7  8  1  0
  7  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
  6 18  1  0
  7 19  1  6
  8 20  1  0
 11 21  1  0
M  END
Download

3D SDF for HMDB0000368 (2(R)-Hydroxyadipic acid)

2(R)-Hydroxyadipic acid.mol
  Mrv0541 02231218292D          

 11 10  0  0  0  0            999 V2000
   -1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0313    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  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  2 11  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0000368

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@H](CCCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/t4-/m1/s1

> <INCHI_KEY>
OTTXIFWBPRRYOG-SCSAIBSYSA-N

> <FORMULA>
C6H10O5

> <MOLECULAR_WEIGHT>
162.1406

> <EXACT_MASS>
162.05282343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.012929425138987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxyhexanedioic acid

> <ALOGPS_LOGP>
-0.79

> <JCHEM_LOGP>
-0.3804115579999999

> <ALOGPS_LOGS>
-0.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.304936769181927

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.435316368213932

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7978986375206967

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
34.2312

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-2-hydroxyadipic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0000368 (2(R)-Hydroxyadipic acid)

HMDB0000368
     RDKit          3D
2(R)-Hydroxyadipic acid
 21 20  0  0  0  0  0  0  0  0999 V2000
    1.8298    1.7441    0.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759    0.7512    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731    0.8907    0.4377 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528   -0.4837    1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535   -0.4472    0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352   -0.3138   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6703   -0.2794   -0.5202 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1769   -1.4540    0.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1564    0.9226    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795    2.0512   -0.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195    0.8262    1.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2528    0.8599   -0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2764   -1.3723    0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986   -0.5361    2.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0837   -1.3316    1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0451    0.5005    1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876    0.5144   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283   -1.2577   -1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9086   -0.2305   -1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5053   -2.0925   -0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0386    0.7378    1.1504 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
  7  8  1  0
  7  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
  6 18  1  0
  7 19  1  6
  8 20  1  0
 11 21  1  0
M  END
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PDB for HMDB0000368 (2(R)-Hydroxyadipic acid)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 2(R)-Hydroxyadipic acid.mol                       
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.334   0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.001  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.667   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.667  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.001   0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.334  -0.385   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.334   1.925   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -4.668  -0.385   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       3.334  -1.925   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.668   0.385   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.001  -1.925   0.000  0.00  0.00           O+0
CONECT    1    2    7    8                                                  
CONECT    2    1    3   11                                                  
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                                                            
CONECT   11    2                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0000368 (2(R)-Hydroxyadipic acid)

COMPND    HMDB0000368
HETATM    1  O1  UNL     1       1.830   1.744   0.092  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.476   0.751   0.500  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.873   0.891   0.438  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.853  -0.484   1.012  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.353  -0.447   0.934  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.135  -0.314  -0.472  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.670  -0.279  -0.520  1.00  0.00           C  
HETATM    8  O3  UNL     1      -2.177  -1.454   0.017  1.00  0.00           O  
HETATM    9  C6  UNL     1      -2.156   0.923   0.184  1.00  0.00           C  
HETATM   10  O4  UNL     1      -1.779   2.051  -0.195  1.00  0.00           O  
HETATM   11  O5  UNL     1      -3.019   0.826   1.252  1.00  0.00           O  
HETATM   12  H1  UNL     1       4.253   0.860  -0.517  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.276  -1.372   0.485  1.00  0.00           H  
HETATM   14  H3  UNL     1       2.099  -0.536   2.110  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.084  -1.332   1.438  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.045   0.501   1.467  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.288   0.514  -1.046  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.128  -1.258  -1.022  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.909  -0.230  -1.621  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.505  -2.093  -0.651  1.00  0.00           H  
HETATM   21  H10 UNL     1      -4.039   0.738   1.150  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   17   18
CONECT    7    8    9   19
CONECT    8   20
CONECT    9   10   10   11
CONECT   11   21
END
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SMILES for HMDB0000368 (2(R)-Hydroxyadipic acid)

O[C@H](CCCC(O)=O)C(O)=O
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INCHI for HMDB0000368 (2(R)-Hydroxyadipic acid)

InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/t4-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2(R)-HydroxyadipateGenerator
(2R)-2-HydroxyadipateHMDB
(2R)-2-Hydroxyadipic acidHMDB
2-Hydroxy-(R)-hexanedioateHMDB
2-Hydroxy-(R)-hexanedioic acidHMDB
(R)-2-HydroxyadipateHMDB
Chemical FormulaC6H10O5
Average Molecular Weight162.1406
Monoisotopic Molecular Weight162.05282343
IUPAC Name(2R)-2-hydroxyhexanedioic acid
Traditional Name(R)-2-hydroxyadipic acid
CAS Registry Number77252-44-9
SMILES
O[C@H](CCCC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/t4-/m1/s1
InChI KeyOTTXIFWBPRRYOG-SCSAIBSYSA-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
  • Hydroxy fatty acid
  • Monosaccharide
  • Hydroxy acid
  • Dicarboxylic acid or derivatives
  • Alpha-hydroxy acid
  • Secondary alcohol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Alcohol
  • Carbonyl group
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological role
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 Solubility70.3 g/LALOGPS
logP-0.79ALOGPS
logP-0.38ChemAxon
logS-0.36ALOGPS
pKa (Strongest Acidic)3.44ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area94.83 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity34.23 m³·mol⁻¹ChemAxon
Polarizability15.01 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]+134.74731661259
DarkChem[M-H]-129.13731661259
AllCCS[M+H]+136.59432859911
AllCCS[M-H]-130.83532859911
DeepCCS[M+H]+130.96630932474
DeepCCS[M-H]-127.13830932474
DeepCCS[M-2H]-164.59830932474
DeepCCS[M+Na]+140.0530932474
AllCCS[M+H]+136.632859911
AllCCS[M+H-H2O]+132.732859911
AllCCS[M+NH4]+140.232859911
AllCCS[M+Na]+141.332859911
AllCCS[M-H]-130.832859911
AllCCS[M+Na-2H]-132.632859911
AllCCS[M+HCOO]-134.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2(R)-Hydroxyadipic acidO[C@H](CCCC(O)=O)C(O)=O2443.4Standard polar33892256
2(R)-Hydroxyadipic acidO[C@H](CCCC(O)=O)C(O)=O1214.3Standard non polar33892256
2(R)-Hydroxyadipic acidO[C@H](CCCC(O)=O)C(O)=O1506.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2(R)-Hydroxyadipic acid,1TMS,isomer #1C[Si](C)(C)O[C@H](CCCC(=O)O)C(=O)O1536.1Semi standard non polar33892256
2(R)-Hydroxyadipic acid,1TMS,isomer #2C[Si](C)(C)OC(=O)CCC[C@@H](O)C(=O)O1551.5Semi standard non polar33892256
2(R)-Hydroxyadipic acid,1TMS,isomer #3C[Si](C)(C)OC(=O)[C@H](O)CCCC(=O)O1502.2Semi standard non polar33892256
2(R)-Hydroxyadipic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CCC[C@@H](O[Si](C)(C)C)C(=O)O1627.8Semi standard non polar33892256
2(R)-Hydroxyadipic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)[C@@H](CCCC(=O)O)O[Si](C)(C)C1589.9Semi standard non polar33892256
2(R)-Hydroxyadipic acid,2TMS,isomer #3C[Si](C)(C)OC(=O)CCC[C@@H](O)C(=O)O[Si](C)(C)C1577.7Semi standard non polar33892256
2(R)-Hydroxyadipic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)CCC[C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C1671.2Semi standard non polar33892256
2(R)-Hydroxyadipic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H](CCCC(=O)O)C(=O)O1805.2Semi standard non polar33892256
2(R)-Hydroxyadipic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CCC[C@@H](O)C(=O)O1801.2Semi standard non polar33892256
2(R)-Hydroxyadipic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)CCCC(=O)O1769.4Semi standard non polar33892256
2(R)-Hydroxyadipic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCC[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O2097.1Semi standard non polar33892256
2(R)-Hydroxyadipic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C2066.6Semi standard non polar33892256
2(R)-Hydroxyadipic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CCC[C@@H](O)C(=O)O[Si](C)(C)C(C)(C)C2042.6Semi standard non polar33892256
2(R)-Hydroxyadipic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCC[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2324.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2(R)-Hydroxyadipic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-00xu-9200000000-a5e63603281ceddefa052017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2(R)-Hydroxyadipic acid GC-MS (3 TMS) - 70eV, Positivesplash10-01w0-9273000000-da104d83dee59e6410a42017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2(R)-Hydroxyadipic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2(R)-Hydroxyadipic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2(R)-Hydroxyadipic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2(R)-Hydroxyadipic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2(R)-Hydroxyadipic acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2(R)-Hydroxyadipic acid GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2(R)-Hydroxyadipic acid GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2(R)-Hydroxyadipic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2(R)-Hydroxyadipic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2(R)-Hydroxyadipic acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2(R)-Hydroxyadipic acid GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2(R)-Hydroxyadipic acid GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2(R)-Hydroxyadipic acid GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2(R)-Hydroxyadipic acid GC-MS (TBDMS_3_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2(R)-Hydroxyadipic acid 10V, Positive-QTOFsplash10-0002-1900000000-c97aa5c57fc34910b0842017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2(R)-Hydroxyadipic acid 20V, Positive-QTOFsplash10-00kb-9800000000-8b422e7bd31b7715f9362017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2(R)-Hydroxyadipic acid 40V, Positive-QTOFsplash10-0596-9000000000-145898d967788e6a43702017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2(R)-Hydroxyadipic acid 10V, Negative-QTOFsplash10-03dl-0900000000-b8d680487ea735b086602017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2(R)-Hydroxyadipic acid 20V, Negative-QTOFsplash10-014m-5900000000-2748f3664e3329b9721b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2(R)-Hydroxyadipic acid 40V, Negative-QTOFsplash10-0aba-9000000000-7bd0454dd4e607bf327d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2(R)-Hydroxyadipic acid 10V, Positive-QTOFsplash10-002b-7900000000-ffa4a95821301025a0c92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2(R)-Hydroxyadipic acid 20V, Positive-QTOFsplash10-05fs-9200000000-91faff169b9ab7ca25fb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2(R)-Hydroxyadipic acid 40V, Positive-QTOFsplash10-0a4l-9000000000-f90638e9886a94d839282021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2(R)-Hydroxyadipic acid 10V, Negative-QTOFsplash10-0007-5900000000-6ce0e78d81edfe6486c22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2(R)-Hydroxyadipic acid 20V, Negative-QTOFsplash10-00kb-9500000000-e93f435014ff8c6374e92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2(R)-Hydroxyadipic acid 40V, Negative-QTOFsplash10-0007-9000000000-af7c0163f8f183203d482021-09-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021987
KNApSAcK IDNot Available
Chemspider ID8031259
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID5357
PubChem Compound9855559
PDB IDNot Available
ChEBI ID55541
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceSenkpeil, Richard F.; Pantaleone, David P.; Taylor, Paul P. Production of a-hydroxy-carboxylic acids using a coupled enzyme system. PCT Int. Appl. (2002), 32 pp.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Kamerling JP, Duran M, Gerwig GJ, Ketting D, Bruinvis L, Vliegenthart JF, Wadman SK: Determination of the absolute configuration of some biologically important urinary 2-hydroxydicarboxylic acids by capillary gas--liquid chromatography. J Chromatogr. 1981 Feb 13;222(2):276-83. [PubMed:6788787 ]