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Showing metabocard for 3-Cyclopentylpropionic acid (HMDB0245846)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:53:42 UTC
Update Date2021-09-26 22:54:33 UTC
HMDB IDHMDB0245846
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Cyclopentylpropionic acid
Description3-cyclopentylpropionic acid, also known as cyclopentanepropanoate, 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. Based on a literature review very few articles have been published on 3-cyclopentylpropionic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-cyclopentylpropionic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Cyclopentylpropionic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245846 (3-Cyclopentylpropionic acid)

  Mrv0541 05031421522D          

 10 10  0  0  0  0            999 V2000
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    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
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  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 HMDB0245846 (3-Cyclopentylpropionic acid)

HMDB0245846
     RDKit          3D
3-Cyclopentylpropionic acid
 24 24  0  0  0  0  0  0  0  0999 V2000
    4.1390    1.3189   -0.1718 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2479    0.6535   -0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246   -0.4592   -1.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8236    1.0194   -0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1032   -0.0534    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632    0.2705    0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0338   -0.8320    1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4666   -0.8977    0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5587    0.1948   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1097    0.2451   -1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4967   -1.3770   -1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884    1.0891   -1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6915    2.0225   -0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384   -1.0224   -0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861   -0.1112    1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297    1.2710    0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0096   -0.5483    2.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5376   -1.8239    0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1227   -0.6889    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810   -1.8921    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7443    1.1599   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2559   -0.0448   -1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9758   -0.6727   -1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508    1.1788   -1.6333 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  6  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  5 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 HMDB0245846 (3-Cyclopentylpropionic acid)

  Mrv0541 05031421522D          

 10 10  0  0  0  0            999 V2000
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    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
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  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>
HMDB0245846

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCC1CCCC1

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

> <INCHI_KEY>
ZRPLANDPDWYOMZ-UHFFFAOYSA-N

> <FORMULA>
C8H14O2

> <MOLECULAR_WEIGHT>
142.1956

> <EXACT_MASS>
142.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.153038233996142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-cyclopentylpropanoic acid

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.078757986333333

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.943329216021174

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
38.421

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclopentanepropionic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0245846 (3-Cyclopentylpropionic acid)

HMDB0245846
     RDKit          3D
3-Cyclopentylpropionic acid
 24 24  0  0  0  0  0  0  0  0999 V2000
    4.1390    1.3189   -0.1718 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2479    0.6535   -0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246   -0.4592   -1.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8236    1.0194   -0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1032   -0.0534    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632    0.2705    0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0338   -0.8320    1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4666   -0.8977    0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5587    0.1948   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1097    0.2451   -1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4967   -1.3770   -1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884    1.0891   -1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6915    2.0225   -0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384   -1.0224   -0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861   -0.1112    1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297    1.2710    0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0096   -0.5483    2.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5376   -1.8239    0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1227   -0.6889    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810   -1.8921    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7443    1.1599   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2559   -0.0448   -1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9758   -0.6727   -1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508    1.1788   -1.6333 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  6  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  5 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 HMDB0245846 (3-Cyclopentylpropionic acid)

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    7                                                       
CONECT    4    2    7                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    3    4    5                                                  
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 HMDB0245846 (3-Cyclopentylpropionic acid)

COMPND    HMDB0245846
HETATM    1  O1  UNL     1       4.139   1.319  -0.172  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.248   0.654  -0.756  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.625  -0.459  -1.490  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.824   1.019  -0.681  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.103  -0.053   0.116  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.363   0.270   0.253  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.034  -0.832   1.037  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.467  -0.898   0.502  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.559   0.195  -0.543  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.110   0.245  -1.047  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.497  -1.377  -1.031  1.00  0.00           H  
HETATM   12  H2  UNL     1       1.388   1.089  -1.705  1.00  0.00           H  
HETATM   13  H3  UNL     1       1.691   2.023  -0.218  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.238  -1.022  -0.372  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.586  -0.111   1.108  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.530   1.271   0.705  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.010  -0.548   2.114  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.538  -1.824   0.868  1.00  0.00           H  
HETATM   19  H9  UNL     1      -3.123  -0.689   1.353  1.00  0.00           H  
HETATM   20  H10 UNL     1      -2.681  -1.892   0.041  1.00  0.00           H  
HETATM   21  H11 UNL     1      -2.744   1.160  -0.045  1.00  0.00           H  
HETATM   22  H12 UNL     1      -3.256  -0.045  -1.339  1.00  0.00           H  
HETATM   23  H13 UNL     1      -0.976  -0.673  -1.642  1.00  0.00           H  
HETATM   24  H14 UNL     1      -0.951   1.179  -1.633  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   11
CONECT    4    5   12   13
CONECT    5    6   14   15
CONECT    6    7   10   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 HMDB0245846 (3-Cyclopentylpropionic acid)

OC(=O)CCC1CCCC1
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INCHI for HMDB0245846 (3-Cyclopentylpropionic acid)

InChI=1S/C8H14O2/c9-8(10)6-5-7-3-1-2-4-7/h7H,1-6H2,(H,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-CYCLOPENTYL-propionIC ACIDChEBI
Cyclopentanepropanoic acidChEBI
Cyclopentanepropionic acidChEBI
Cyclopentylpropionic acidChEBI
3-CYCLOPENTYL-propionateGenerator
CyclopentanepropanoateGenerator
CyclopentanepropionateGenerator
CyclopentylpropionateGenerator
3-CyclopentylpropionateGenerator
Chemical FormulaC8H14O2
Average Molecular Weight142.1956
Monoisotopic Molecular Weight142.099379692
IUPAC Name3-cyclopentylpropanoic acid
Traditional Namecyclopentanepropionic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CCC1CCCC1
InChI Identifier
InChI=1S/C8H14O2/c9-8(10)6-5-7-3-1-2-4-7/h7H,1-6H2,(H,9,10)
InChI KeyZRPLANDPDWYOMZ-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 effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8487
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCypionic acid
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID50899
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]