Showing metabocard for Heptanoic acid (MMDBc0000534)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-12-10 18:39:56 UTC
Update Date2024-04-30 19:32:50 UTC
Metabolite IDMMDBc0000534
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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fe2d41baf08>


  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 #<Metabolite:0x00007fe2d41baf08>

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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3D SDF for #<Metabolite:0x00007fe2d41baf08>


  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>
MMDBc0000534

> <DATABASE_NAME>
MIME

> <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

$$$$
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3D-SDF for #<Metabolite:0x00007fe2d41baf08>

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 #<Metabolite:0x00007fe2d41baf08>

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 #<Metabolite:0x00007fe2d41baf08>

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 #<Metabolite:0x00007fe2d41baf08>

CCCCCCC(O)=O
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INCHI for #<Metabolite:0x00007fe2d41baf08>

InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)
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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
Molecular FormulaC7H14O2
Average Mass130.1849
Monoisotopic Mass130.099379692
IUPAC Nameheptanoic acid
Traditional Nameheptanoic acid
CAS Registry NumberNot Available
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