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Showing metabocard for Cyclohexaneacetic acid (HMDB0031403)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:56 UTC
Update Date2023-02-21 17:20:29 UTC
HMDB IDHMDB0031403
Secondary Accession Numbers
  • HMDB31403
Metabolite Identification
Common NameCyclohexaneacetic acid
DescriptionCyclohexaneacetic acid, also known as cyclohexylethanoic acid, belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. Cyclohexaneacetic acid is an acetic, caramel, and cheese tasting compound. Based on a literature review a significant number of articles have been published on Cyclohexaneacetic acid.
Structure
Data?1677000029
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031403 (Cyclohexaneacetic acid)


  Mrv0541 05061305552D          

 10 10  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for HMDB0031403 (Cyclohexaneacetic acid)

HMDB0031403
     RDKit          3D
Cyclohexaneacetic acid
 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.4854   -1.1839    1.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7386   -0.5851    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384   -0.8588   -0.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828    0.3484   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3942   -0.2425   -0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779   -0.6901    0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819   -0.7975    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2488    0.5571    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8883    0.6370   -1.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083    0.7977   -1.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6205   -0.1590   -0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860    1.2470    0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    0.7147   -1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5014   -1.1181   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974   -1.7416    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1202   -0.1257    1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0943   -1.5840    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0260   -0.9374    1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    0.5213    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535    1.3841    0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659    1.5283   -1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595   -0.3144   -1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209    0.7985   -2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1592    1.8041   -0.7644 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
  8  9  1  0
  9 10  1  0
 10  5  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
M  END
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3D SDF for HMDB0031403 (Cyclohexaneacetic acid)


  Mrv0541 05061305552D          

 10 10  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031403

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2/c9-8(10)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,9,10)

> <INCHI_KEY>
LJOODBDWMQKMFB-UHFFFAOYSA-N

> <FORMULA>
C8H14O2

> <MOLECULAR_WEIGHT>
142.1956

> <EXACT_MASS>
142.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.947286253117143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-cyclohexylacetic acid

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.078757986333333

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.939620645247509

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
38.421

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclohexaneacetic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031403 (Cyclohexaneacetic acid)

HMDB0031403
     RDKit          3D
Cyclohexaneacetic acid
 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.4854   -1.1839    1.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7386   -0.5851    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384   -0.8588   -0.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828    0.3484   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3942   -0.2425   -0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779   -0.6901    0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819   -0.7975    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2488    0.5571    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8883    0.6370   -1.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083    0.7977   -1.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6205   -0.1590   -0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860    1.2470    0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    0.7147   -1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5014   -1.1181   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974   -1.7416    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1202   -0.1257    1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0943   -1.5840    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0260   -0.9374    1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    0.5213    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535    1.3841    0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659    1.5283   -1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595   -0.3144   -1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209    0.7985   -2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1592    1.8041   -0.7644 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
  8  9  1  0
  9 10  1  0
 10  5  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
M  END
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PDB for HMDB0031403 (Cyclohexaneacetic acid)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    7                                                       
CONECT    5    3    7                                                       
CONECT    6    7    8                                                       
CONECT    7    4    5    6                                                  
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0031403 (Cyclohexaneacetic acid)

COMPND    HMDB0031403
HETATM    1  O1  UNL     1      -2.485  -1.184   1.380  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.739  -0.585   0.293  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.938  -0.859  -0.314  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.783   0.348  -0.279  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.394  -0.242  -0.449  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.178  -0.690   0.841  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.682  -0.798   0.851  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.249   0.557   0.398  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.888   0.637  -1.083  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.408   0.798  -1.169  1.00  0.00           C  
HETATM   11  H1  UNL     1      -4.620  -0.159  -0.557  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.686   1.247   0.348  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.064   0.715  -1.302  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.501  -1.118  -1.134  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.197  -1.742   1.021  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.120  -0.126   1.733  1.00  0.00           H  
HETATM   17  H7  UNL     1       2.094  -1.584   0.197  1.00  0.00           H  
HETATM   18  H8  UNL     1       2.026  -0.937   1.889  1.00  0.00           H  
HETATM   19  H9  UNL     1       3.344   0.521   0.569  1.00  0.00           H  
HETATM   20  H10 UNL     1       1.753   1.384   0.964  1.00  0.00           H  
HETATM   21  H11 UNL     1       2.366   1.528  -1.492  1.00  0.00           H  
HETATM   22  H12 UNL     1       2.259  -0.314  -1.513  1.00  0.00           H  
HETATM   23  H13 UNL     1       0.121   0.799  -2.250  1.00  0.00           H  
HETATM   24  H14 UNL     1       0.159   1.804  -0.764  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   11
CONECT    4    5   12   13
CONECT    5    6   10   14
CONECT    6    7   15   16
CONECT    7    8   17   18
CONECT    8    9   19   20
CONECT    9   10   21   22
CONECT   10   23   24
END
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SMILES for HMDB0031403 (Cyclohexaneacetic acid)

OC(=O)CC1CCCCC1
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INCHI for HMDB0031403 (Cyclohexaneacetic acid)

InChI=1S/C8H14O2/c9-8(10)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Cyclohexylethanoic acidChEBI
CyclohexylethanoateGenerator
CyclohexaneacetateGenerator
Cyclohexaneacetic acidChEBI
2-CyclohexylacetateGenerator, HMDB
Cyclohexane-acetic acidHMDB
Cyclohexylacetic acidHMDB
FEMA 2347HMDB
Hexahydrophenylacetic acidHMDB
CyclohexylacetateGenerator
Chemical FormulaC8H14O2
Average Molecular Weight142.1956
Monoisotopic Molecular Weight142.099379692
IUPAC Name2-cyclohexylacetic acid
Traditional Namecyclohexaneacetic acid
CAS Registry Number5292-21-7
SMILES
OC(=O)CC1CCCCC1
InChI Identifier
InChI=1S/C8H14O2/c9-8(10)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,9,10)
InChI KeyLJOODBDWMQKMFB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acids
Direct ParentCarboxylic acids
Alternative Parents
Substituents
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point33 °CNot Available
Boiling Point242.00 to 243.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2.88 mg/mL at 25 °CNot Available
LogP2.850The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.97 g/LALOGPS
logP2.53ALOGPS
logP2.08ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)4.94ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.42 m³·mol⁻¹ChemAxon
Polarizability15.95 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+131.25231661259
DarkChem[M-H]-126.36931661259
DeepCCS[M+H]+138.23530932474
DeepCCS[M-H]-135.67430932474
DeepCCS[M-2H]-171.69830932474
DeepCCS[M+Na]+147.00330932474
AllCCS[M+H]+132.132859911
AllCCS[M+H-H2O]+127.732859911
AllCCS[M+NH4]+136.332859911
AllCCS[M+Na]+137.532859911
AllCCS[M-H]-133.132859911
AllCCS[M+Na-2H]-134.932859911
AllCCS[M+HCOO]-136.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Cyclohexaneacetic acidOC(=O)CC1CCCCC12101.6Standard polar33892256
Cyclohexaneacetic acidOC(=O)CC1CCCCC11165.2Standard non polar33892256
Cyclohexaneacetic acidOC(=O)CC1CCCCC11241.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cyclohexaneacetic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)CC1CCCCC11291.7Semi standard non polar33892256
Cyclohexaneacetic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC1CCCCC11522.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Cyclohexaneacetic acid EI-B (Non-derivatized)splash10-03e9-9000000000-b41e00ae96a1ce0104322017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Cyclohexaneacetic acid EI-B (Non-derivatized)splash10-03e9-9000000000-b41e00ae96a1ce0104322018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclohexaneacetic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-001m-9200000000-3d8ad65cdc383f430c9d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclohexaneacetic acid GC-MS (1 TMS) - 70eV, Positivesplash10-00gj-9400000000-7cdd05f72c97b91c269c2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclohexaneacetic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexaneacetic acid 10V, Positive-QTOFsplash10-004i-2900000000-b63c5ef41c7cf805c7362017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexaneacetic acid 20V, Positive-QTOFsplash10-0002-9300000000-1d638fea85a12d8a5e732017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexaneacetic acid 40V, Positive-QTOFsplash10-0536-9000000000-2233ab05a2190a3377412017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexaneacetic acid 10V, Negative-QTOFsplash10-0007-4900000000-f7f783e99f31ea43521f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexaneacetic acid 20V, Negative-QTOFsplash10-006w-7900000000-204d44166f324eeec4ec2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexaneacetic acid 40V, Negative-QTOFsplash10-052g-9100000000-9c2931c97170ee18763e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexaneacetic acid 10V, Positive-QTOFsplash10-003r-9500000000-7adc865363cd35cd86cf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexaneacetic acid 20V, Positive-QTOFsplash10-0564-9100000000-7601578deffb68f989142021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexaneacetic acid 40V, Positive-QTOFsplash10-0a5a-9000000000-ad139cf8b04b6b2540a82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexaneacetic acid 10V, Negative-QTOFsplash10-0006-1900000000-ba39166ce90fde52906a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexaneacetic acid 20V, Negative-QTOFsplash10-0006-9700000000-52ea16a38cf8013a8c462021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexaneacetic acid 40V, Negative-QTOFsplash10-052f-9200000000-2590b1d09f1ca638d6ed2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 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 IDFDB003477
KNApSAcK IDNot Available
Chemspider ID20080
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21363
PDB IDNot Available
ChEBI ID37277
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1028891
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Iwaki H, Nakai E, Nakamura S, Hasegawa Y: Isolation and characterization of new cyclohexylacetic acid-degrading bacteria. Curr Microbiol. 2008 Aug;57(2):107-10. doi: 10.1007/s00284-008-9158-0. Epub 2008 Apr 8. [PubMed:18392890 ]
  2. Quesnel DM, Bhaskar IM, Gieg LM, Chua G: Naphthenic acid biodegradation by the unicellular alga Dunaliella tertiolecta. Chemosphere. 2011 Jul;84(4):504-11. doi: 10.1016/j.chemosphere.2011.03.012. Epub 2011 Apr 2. [PubMed:21459409 ]
  3. Valente MM, Bortolotto V, Cuccurazzu B, Ubezio F, Meneghini V, Francese MT, Canonico PL, Grilli M: alpha2delta ligands act as positive modulators of adult hippocampal neurogenesis and prevent depression-like behavior induced by chronic restraint stress. Mol Pharmacol. 2012 Aug;82(2):271-80. doi: 10.1124/mol.112.077636. Epub 2012 May 9. [PubMed:22572885 ]
  4. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .