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Showing metabocard for Heptanoic acid (HMDB0000666)

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enzymes (8) Show 8 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:15:03 UTC
HMDB IDHMDB0000666
Secondary Accession Numbers
  • HMDB00666
Metabolite Identification
Common NameHeptanoic acid
DescriptionHeptanoic acid, or C7:0 also known as enanthic acid or heptylic acid, belongs to the class of organic compounds known as medium-chain fatty acids. Medium-chain fatty acids (MCFA) are fatty acids with aliphatic tails of 6 to 12 carbons, which can form medium-chain triglycerides Heptanoic acid is an oily liquid with an unpleasant, rancid odor. It contributes to the odor of some rancid oils. It is slightly soluble in water, but very soluble in ethanol and ether. Its name derives from the Latin oenanthe which is in turn derived from the Ancient Greek oinos "wine" and anthos "blossom." Heptanoic acid is used in the preparation of esters, such as ethyl enanthate, which are used in fragrances and as artificial flavors. The triglyceride ester of heptanoic acid is the triheptanoin, which is used in certain medical conditions as a nutritional supplement.
Structure
Data?1676999703
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000666 (Heptanoic acid)


  Mrv1652305271900152D          

  9  8  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
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3D MOL for HMDB0000666 (Heptanoic acid)

HMDB0000666
     RDKit          3D
Heptanoic acid
 23 22  0  0  0  0  0  0  0  0999 V2000
   -3.0619   -0.1642   -0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058    0.8127   -0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    0.0885    0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2987    0.9475    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317    0.1566    1.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040   -1.1317    0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4432   -0.9461   -0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8425   -2.0039   -1.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621    0.2366   -1.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6564   -0.9984   -1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9308    0.3296   -1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3050   -0.5764    0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602    1.1432   -1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3498    1.6832   -0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5728   -0.8460   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953   -0.1261    1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0140    1.8567    1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147    1.2850   -0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600    0.7350    1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7773   -0.0362    2.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387   -1.5897    1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8803   -1.8882    0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2045    1.0321   -0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  9 23  1  0
M  END
Download

3D SDF for HMDB0000666 (Heptanoic acid)


  Mrv1652305271900152D          

  9  8  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000666

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)

> <INCHI_KEY>
MNWFXJYAOYHMED-UHFFFAOYSA-N

> <FORMULA>
C7H14O2

> <MOLECULAR_WEIGHT>
130.1849

> <EXACT_MASS>
130.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.331230708854507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptanoic acid

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.2554647926666664

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.147893056329631

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
35.6746

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptanoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0000666 (Heptanoic acid)

HMDB0000666
     RDKit          3D
Heptanoic acid
 23 22  0  0  0  0  0  0  0  0999 V2000
   -3.0619   -0.1642   -0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058    0.8127   -0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    0.0885    0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2987    0.9475    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317    0.1566    1.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040   -1.1317    0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4432   -0.9461   -0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8425   -2.0039   -1.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621    0.2366   -1.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6564   -0.9984   -1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9308    0.3296   -1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3050   -0.5764    0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602    1.1432   -1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3498    1.6832   -0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5728   -0.8460   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953   -0.1261    1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0140    1.8567    1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147    1.2850   -0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600    0.7350    1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7773   -0.0362    2.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387   -1.5897    1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8803   -1.8882    0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2045    1.0321   -0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  9 23  1  0
M  END
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PDB for HMDB0000666 (Heptanoic acid)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0000666 (Heptanoic acid)

COMPND    HMDB0000666
HETATM    1  C1  UNL     1      -3.062  -0.164  -0.840  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.906   0.813  -0.629  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.906   0.089   0.260  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.299   0.948   0.550  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.232   0.157   1.439  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.704  -1.132   0.809  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.443  -0.946  -0.441  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.843  -2.004  -1.039  1.00  0.00           O  
HETATM    9  O2  UNL     1       2.762   0.237  -1.053  1.00  0.00           O  
HETATM   10  H1  UNL     1      -2.656  -0.998  -1.430  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.931   0.330  -1.301  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.305  -0.576   0.168  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.460   1.143  -1.571  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.350   1.683  -0.105  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.573  -0.846  -0.234  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.395  -0.126   1.232  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.014   1.857   1.136  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.815   1.285  -0.366  1.00  0.00           H  
HETATM   19  H10 UNL     1       2.160   0.735   1.664  1.00  0.00           H  
HETATM   20  H11 UNL     1       0.777  -0.036   2.440  1.00  0.00           H  
HETATM   21  H12 UNL     1       2.439  -1.590   1.539  1.00  0.00           H  
HETATM   22  H13 UNL     1       0.880  -1.888   0.715  1.00  0.00           H  
HETATM   23  H14 UNL     1       3.204   1.032  -0.574  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8    8    9
CONECT    9   23
END
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SMILES for HMDB0000666 (Heptanoic acid)

CCCCCCC(O)=O
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INCHI for HMDB0000666 (Heptanoic acid)

InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
CH3-[CH2]5-COOHChEBI
Enanthic acidChEBI
Enanthylic acidChEBI
HeptansaeureChEBI
Heptoic acidChEBI
Heptylic acidChEBI
N-Heptanoic acidChEBI
N-Heptoic acidChEBI
N-Heptylic acidChEBI
Oenanthic acidChEBI
Oenanthylic acidChEBI
OenanthsaeureChEBI
EnanthateGenerator
EnanthylateGenerator
HeptoateGenerator
HeptylateGenerator
N-HeptanoateGenerator
N-HeptoateGenerator
N-HeptylateGenerator
OenanthateGenerator
OenanthylateGenerator
HeptanoateGenerator
1-HexanecarboxylateHMDB
1-Hexanecarboxylic acidHMDB
Chemical FormulaC7H14O2
Average Molecular Weight130.1849
Monoisotopic Molecular Weight130.099379692
IUPAC Nameheptanoic acid
Traditional Nameheptanoic acid
CAS Registry Number111-14-8
SMILES
CCCCCCC(O)=O
InChI Identifier
InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)
InChI KeyMNWFXJYAOYHMED-UHFFFAOYSA-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
  • Straight chain fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-7.5 °CNot Available
Boiling Point222.00 to 223.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2.82 mg/mLNot Available
LogP2.42SANGSTER (1994)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.98 g/LALOGPS
logP2.41ALOGPS
logP2.26ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)5.15ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity35.67 m³·mol⁻¹ChemAxon
Polarizability15.33 ųChemAxon
Number of Rings0ChemAxon
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]+129.51131661259
DarkChem[M-H]-126.27831661259
AllCCS[M+H]+132.1232859911
AllCCS[M-H]-132.72532859911
DeepCCS[M+H]+140.8930932474
DeepCCS[M-H]-138.03430932474
DeepCCS[M-2H]-174.60630932474
DeepCCS[M+Na]+149.41830932474
AllCCS[M+H]+132.132859911
AllCCS[M+H-H2O]+128.032859911
AllCCS[M+NH4]+136.032859911
AllCCS[M+Na]+137.132859911
AllCCS[M-H]-132.732859911
AllCCS[M+Na-2H]-135.432859911
AllCCS[M+HCOO]-138.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Heptanoic acidCCCCCCC(O)=O1892.9Standard polar33892256
Heptanoic acidCCCCCCC(O)=O1050.0Standard non polar33892256
Heptanoic acidCCCCCCC(O)=O1090.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Heptanoic acid,1TMS,isomer #1CCCCCCC(=O)O[Si](C)(C)C1164.4Semi standard non polar33892256
Heptanoic acid,1TBDMS,isomer #1CCCCCCC(=O)O[Si](C)(C)C(C)(C)C1386.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Heptanoic acid GC-MS (1 TMS)splash10-00nr-2900000000-ea3133b536a060a54d632014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Heptanoic acid EI-B (Non-derivatized)splash10-03kc-9000000000-ebeb37b8d3c0ca55826d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Heptanoic acid GC-MS (Non-derivatized)splash10-00nr-2900000000-ea3133b536a060a54d632017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Heptanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-054o-9100000000-f83f087877bc00c1bf892016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Heptanoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-060c-9200000000-6742cd6a2fc81a9fd2982017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Heptanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Heptanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Heptanoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-03kc-9000000000-5a89b9e0efcfe419c5052014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Heptanoic acid EI-B (HITACHI M-80B) , Positive-QTOFsplash10-03kc-9000000000-dd314f04ab9a0b9e69fa2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Heptanoic acid LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative-QTOFsplash10-004i-0900000000-38e4cc872df89a4f1b5d2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Heptanoic acid LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative-QTOFsplash10-004i-0900000000-114ac7aafecf82ea7ee82012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Heptanoic acid LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative-QTOFsplash10-0059-6900000000-cac9929bce7bc7db12da2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Heptanoic acid LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative-QTOFsplash10-001i-9000000000-d6d7beafc7ee2bb2a1922012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Heptanoic acid LC-ESI-QQ , negative-QTOFsplash10-004i-0900000000-38e4cc872df89a4f1b5d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Heptanoic acid LC-ESI-QQ , negative-QTOFsplash10-004i-0900000000-114ac7aafecf82ea7ee82017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Heptanoic acid LC-ESI-QQ , negative-QTOFsplash10-0059-6900000000-cac9929bce7bc7db12da2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Heptanoic acid LC-ESI-QQ , negative-QTOFsplash10-001i-9000000000-d6d7beafc7ee2bb2a1922017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Heptanoic acid LC-ESI-IT , negative-QTOFsplash10-004i-0900000000-7eff9c485d9469e2f1d32017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptanoic acid 10V, Positive-QTOFsplash10-01q9-3900000000-ae2b3da90b6357cae3502016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptanoic acid 20V, Positive-QTOFsplash10-01p9-9300000000-5d57856d6ca04a6697152016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptanoic acid 40V, Positive-QTOFsplash10-0006-9000000000-90d9a6e21321195238f22016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptanoic acid 10V, Negative-QTOFsplash10-004i-1900000000-bbcf5780b4a67eea07f02016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptanoic acid 20V, Negative-QTOFsplash10-004r-7900000000-6827e95ea7177e2e192b2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptanoic acid 40V, Negative-QTOFsplash10-0a4l-9000000000-6133dc79fa399bb2fe8c2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptanoic acid 10V, Positive-QTOFsplash10-0a4l-9100000000-fa5ab636dae896b2e47e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptanoic acid 20V, Positive-QTOFsplash10-0596-9000000000-5c02f3b9ed41484cd8362021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptanoic acid 40V, Positive-QTOFsplash10-0a4l-9000000000-8deab7df3a23b390fa0a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptanoic acid 10V, Negative-QTOFsplash10-03di-0900000000-6e2ef191e20e94bd344c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptanoic acid 20V, Negative-QTOFsplash10-01ox-7900000000-0c04f4c4c7a8a2e6f8fc2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptanoic acid 40V, Negative-QTOFsplash10-052f-9000000000-d795f3de4b29cee6ecad2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)2012-12-04Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart 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 (predicted from logP)
Biospecimen Locations
  • Feces
  • Saliva
Tissue Locations
  • Kidney
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not Specified
Normal		 details
FecesDetected and Quantified51.9 +/- 82 nmol/g wet fecesAdult (>18 years old)Female
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected and Quantified0.111 +/- 0.139 uMAdult (>18 years old)Both
Normal
    • Sugimoto et al. (...
 details
SalivaDetected and Quantified0.189 +/- 0.155 uMAdult (>18 years old)Both
Normal
    • Sugimoto et al. (...
 details
SalivaDetected and Quantified0.218 +/- 0.144 uMAdult (>18 years old)Both
Normal
    • Sugimoto et al. (...
 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected and Quantified0.338 +/- 0.0993 uMAdult (>18 years old)Both
Normal
    • Sugimoto et al. (...
 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
    • Zerihun T. Dame, ...
 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothAutism details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothPervasive Developmental Disorder Not Otherwise Specified details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothCrohns disease details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothUlcerative colitis details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative colitis		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Crohn's disease 		details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Irritable bowel syndrome		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative colitis		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative Colitis		 details
Associated Disorders and Diseases
Disease References
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
  2. Le Gall G, Noor SO, Ridgway K, Scovell L, Jamieson C, Johnson IT, Colquhoun IJ, Kemsley EK, Narbad A: Metabolomics of fecal extracts detects altered metabolic activity of gut microbiota in ulcerative colitis and irritable bowel syndrome. J Proteome Res. 2011 Sep 2;10(9):4208-18. doi: 10.1021/pr2003598. Epub 2011 Aug 8. [PubMed:21761941 ]
  3. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
  4. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Irritable bowel syndrome
  1. Le Gall G, Noor SO, Ridgway K, Scovell L, Jamieson C, Johnson IT, Colquhoun IJ, Kemsley EK, Narbad A: Metabolomics of fecal extracts detects altered metabolic activity of gut microbiota in ulcerative colitis and irritable bowel syndrome. J Proteome Res. 2011 Sep 2;10(9):4208-18. doi: 10.1021/pr2003598. Epub 2011 Aug 8. [PubMed:21761941 ]
Autism
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Pervasive developmental disorder not otherwise specified
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Crohn's disease
  1. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
  2. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Colorectal cancer
  1. Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
  2. Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
  3. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Associated OMIM IDs
DrugBank IDDB02938
Phenol Explorer Compound IDNot Available
FooDB IDFDB008051
KNApSAcK IDC00053307
Chemspider ID7803
KEGG Compound IDC17714
BioCyc IDCPD-7619
BiGG IDNot Available
Wikipedia LinkHeptanoic_acid
METLIN ID5636
PubChem Compound8094
PDB IDNot Available
ChEBI ID45571
Food Biomarker OntologyNot Available
VMH IDM02108
MarkerDB IDNot Available
Good Scents IDrw1008501
References
Synthesis ReferenceJain, R. K.; Venkatesan, T. K. Heptanoic acid from heptaldehyde. Journal of the Oil Technologists' Association of India (Mumbai, India) (1984), 16(4), 111-12.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Jones PM, Butt YM, Bennett MJ: Effects of odd-numbered medium-chain fatty acids on the accumulation of long-chain 3-hydroxy-fatty acids in long-chain L-3-hydroxyacyl CoA dehydrogenase and mitochondrial trifunctional protein deficient skin fibroblasts. Mol Genet Metab. 2004 Feb;81(2):96-9. [PubMed:14741189 ]
  2. Grislain L, Gele P, Bromet N, Luijten W, Volland JP, Mocaer E, Kamoun A: Metabolism of amineptine in rat, dog and man. Eur J Drug Metab Pharmacokinet. 1990 Oct-Dec;15(4):339-45. [PubMed:2088771 ]
  3. Buccellati C, Sala A, Rossoni G, Capra V, Rovati GE, Di Gennaro A, Folco G, Colli S, Casagrande C: Pharmacological characterization of 2NTX-99 [4-methoxy-N1-(4-trans-nitrooxycyclohexyl)-N3-(3-pyridinylmethyl)-1,3-benzenedica rboxamide], a potential antiatherothrombotic agent with antithromboxane and nitric oxide donor activity in platelet and vascular preparations. J Pharmacol Exp Ther. 2006 May;317(2):830-7. Epub 2006 Jan 6. [PubMed:16399881 ]

Enzymes

Enzyme Details
1. Phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides.
Gene Name:
PLA2G1B
Uniprot ID:
P04054
Molecular weight:
16359.535
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]
Enzyme Details
2. Acyl-coenzyme A synthetase ACSM1, mitochondrial
General function:
Involved in catalytic activity
Specific function:
Has medium-chain fatty acid:CoA ligase activity with broad substrate specificity (in vitro). Acts on acids from C(4) to C(11) and on the corresponding 3-hydroxy- and 2,3- or 3,4-unsaturated acids (in vitro). Functions as GTP-dependent lipoate-activating enzyme that generates the substrate for lipoyltransferase (By similarity).
Gene Name:
ACSM1
Uniprot ID:
Q08AH1
Molecular weight:
65272.74
Enzyme Details
3. Acyl-coenzyme A synthetase ACSM6, mitochondrial
General function:
Involved in catalytic activity
Specific function:
Not Available
Gene Name:
ACSM6
Uniprot ID:
Q6P461
Molecular weight:
53584.545
Enzyme Details
4. Acyl-coenzyme A synthetase ACSM2A, mitochondrial
General function:
Involved in catalytic activity
Specific function:
Has medium-chain fatty acid:CoA ligase activity with broad substrate specificity (in vitro). Acts on acids from C(4) to C(11) and on the corresponding 3-hydroxy- and 2,3- or 3,4-unsaturated acids (in vitro) (By similarity).
Gene Name:
ACSM2A
Uniprot ID:
Q08AH3
Molecular weight:
64223.7
Enzyme Details
5. Acyl-coenzyme A synthetase ACSM2B, mitochondrial
General function:
Involved in catalytic activity
Specific function:
Has medium-chain fatty acid:CoA ligase activity with broad substrate specificity (in vitro). Acts on acids from C(4) to C(11) and on the corresponding 3-hydroxy- and 2,3- or 3,4-unsaturated acids (in vitro).
Gene Name:
ACSM2B
Uniprot ID:
Q68CK6
Molecular weight:
64270.78
Enzyme Details
6. Acyl-coenzyme A synthetase ACSM3, mitochondrial
General function:
Involved in catalytic activity
Specific function:
Has medium-chain fatty acid:CoA ligase activity with broad substrate specificity (in vitro). Acts on acids from C(4) to C(11) and on the corresponding 3-hydroxy- and 2,3- or 3,4-unsaturated acids (in vitro) (By similarity).
Gene Name:
ACSM3
Uniprot ID:
Q53FZ2
Molecular weight:
66152.235
Enzyme Details
7. Acyl-coenzyme A synthetase ACSM5, mitochondrial
General function:
Involved in catalytic activity
Specific function:
Has medium-chain fatty acid:CoA ligase activity with broad substrate specificity (in vitro). Acts on acids from C(4) to C(11) and on the corresponding 3-hydroxy- and 2,3- or 3,4-unsaturated acids (in vitro) (By similarity).
Gene Name:
ACSM5
Uniprot ID:
Q6NUN0
Molecular weight:
64759.55
Enzyme Details
8. Acyl-coenzyme A synthetase ACSM4, mitochondrial
General function:
Involved in catalytic activity
Specific function:
Has medium-chain fatty acid:CoA ligase activity with broad substrate specificity (in vitro). Acts on acids from C(4) to C(11) and on the corresponding 3-hydroxy- and 2,3- or 3,4-unsaturated acids (in vitro) (By similarity).
Gene Name:
ACSM4
Uniprot ID:
P0C7M7
Molecular weight:
65702.225