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Showing metabocard for 3-Heptanone (HMDB0031482)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:43:35 UTC
Update Date2023-02-21 17:20:37 UTC
HMDB IDHMDB0031482
Secondary Accession Numbers
  • HMDB31482
Metabolite Identification
Common Name3-Heptanone
Description3-Heptanone, also known as aethylbutylketon, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, 3-heptanone is considered to be an oxygenated hydrocarbon. 3-Heptanone is a fatty, fruity, and green tasting compound. 3-Heptanone has been detected, but not quantified in, a few different foods, such as corns (Zea mays), spearmints (Mentha spicata), and sweet cherries (Prunus avium). This could make 3-heptanone a potential biomarker for the consumption of these foods. 3-Heptanone is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 3-Heptanone.
Structure
Data?1677000037
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031482 (3-Heptanone)

  Mrv0541 05061305572D          

  8  7  0  0  0  0            999 V2000
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.5230    0.0000 O   0  0  0  0  0  0  0  0  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
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
M  END
Download

3D MOL for HMDB0031482 (3-Heptanone)

HMDB0031482
     RDKit          3D
3-Heptanone
 22 21  0  0  0  0  0  0  0  0999 V2000
   -3.1931   -0.7075    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3784    0.3443   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171    0.0165   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379    1.0295   -0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009    0.7228   -0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713    1.5019   -1.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590   -0.4234    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707   -0.4207   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727   -1.7007    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2177   -0.8040    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1440   -0.4646    1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078    1.3151    0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7157    0.3901   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137   -0.9592   -0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724   -0.0459    0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2809    1.1164   -1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418    2.0203   -0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313   -1.4098   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836   -0.3287    1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480   -0.5314   -1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894   -1.2254    0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8390    0.5644    0.2939 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  2  0
  5  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
M  END
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3D SDF for HMDB0031482 (3-Heptanone)

  Mrv0541 05061305572D          

  8  7  0  0  0  0            999 V2000
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.5230    0.0000 O   0  0  0  0  0  0  0  0  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
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031482

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(=O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3

> <INCHI_KEY>
NGAZZOYFWWSOGK-UHFFFAOYSA-N

> <FORMULA>
C7H14O

> <MOLECULAR_WEIGHT>
114.1855

> <EXACT_MASS>
114.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.271458220224645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptan-3-one

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.3964888323333335

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.34090990473589

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
34.6506

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-heptanone

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031482 (3-Heptanone)

HMDB0031482
     RDKit          3D
3-Heptanone
 22 21  0  0  0  0  0  0  0  0999 V2000
   -3.1931   -0.7075    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3784    0.3443   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171    0.0165   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379    1.0295   -0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009    0.7228   -0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713    1.5019   -1.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590   -0.4234    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707   -0.4207   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727   -1.7007    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2177   -0.8040    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1440   -0.4646    1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078    1.3151    0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7157    0.3901   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137   -0.9592   -0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724   -0.0459    0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2809    1.1164   -1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418    2.0203   -0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313   -1.4098   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836   -0.3287    1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480   -0.5314   -1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894   -1.2254    0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8390    0.5644    0.2939 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  2  0
  5  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
M  END
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PDB for HMDB0031482 (3-Heptanone)

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       2.516  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.518  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.185  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.517  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.851  -0.564   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.851   0.976   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    7                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    4    6    8                                                  
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0031482 (3-Heptanone)

COMPND    HMDB0031482
HETATM    1  C1  UNL     1      -3.193  -0.708   0.420  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.378   0.344  -0.300  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.917   0.017  -0.151  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.038   1.030  -0.848  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.401   0.723  -0.712  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.171   1.502  -1.252  1.00  0.00           O  
HETATM    7  C6  UNL     1       1.959  -0.423   0.008  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.471  -0.421  -0.060  1.00  0.00           C  
HETATM    9  H1  UNL     1      -2.673  -1.701   0.309  1.00  0.00           H  
HETATM   10  H2  UNL     1      -4.218  -0.804   0.037  1.00  0.00           H  
HETATM   11  H3  UNL     1      -3.144  -0.465   1.501  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.608   1.315   0.206  1.00  0.00           H  
HETATM   13  H5  UNL     1      -2.716   0.390  -1.336  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.714  -0.959  -0.592  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.672  -0.046   0.928  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.281   1.116  -1.922  1.00  0.00           H  
HETATM   17  H9  UNL     1      -0.242   2.020  -0.390  1.00  0.00           H  
HETATM   18  H10 UNL     1       1.631  -1.410  -0.388  1.00  0.00           H  
HETATM   19  H11 UNL     1       1.684  -0.329   1.078  1.00  0.00           H  
HETATM   20  H12 UNL     1       3.748  -0.531  -1.120  1.00  0.00           H  
HETATM   21  H13 UNL     1       3.889  -1.225   0.566  1.00  0.00           H  
HETATM   22  H14 UNL     1       3.839   0.564   0.294  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5   16   17
CONECT    5    6    6    7
CONECT    7    8   18   19
CONECT    8   20   21   22
END
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SMILES for HMDB0031482 (3-Heptanone)

CCCCC(=O)CC
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INCHI for HMDB0031482 (3-Heptanone)

InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC7H14O
Average Molecular Weight114.1855
Monoisotopic Molecular Weight114.10446507
IUPAC Nameheptan-3-one
Traditional Name3-heptanone
CAS Registry Number106-35-4
SMILES
CCCCC(=O)CC
InChI Identifier
InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3
InChI KeyNGAZZOYFWWSOGK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-39 °CNot Available
Boiling Point146.00 to 148.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility4.3 mg/mL at 20 °CNot Available
LogP1.996 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
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 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008058
KNApSAcK IDC00011627
Chemspider ID7514
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link3-Heptanone
METLIN IDNot Available
PubChem Compound7802
PDB IDNot Available
ChEBI ID50139
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1025651
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .