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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:40:51 UTC

Update Date

2022-03-07 02:52:49 UTC

HMDB ID

HMDB0031081

Secondary Accession Numbers

HMDB31081

Metabolite Identification

Common Name

2-Pentadecanone

Description

2-Pentadecanone 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, 2-pentadecanone is considered to be an oxygenated hydrocarbon. 2-Pentadecanone is a celery, fresh, and jasmin tasting compound. 2-Pentadecanone has been detected, but not quantified in, several different foods, such as green vegetables, cauliflowers (Brassica oleracea var. botrytis), asparagus (Asparagus officinalis), breakfast cereal, and cereals and cereal products. This could make 2-pentadecanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Pentadecanone.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0031081
     RDKit          3D
2-Pentadecanone
 46 45  0  0  0  0  0  0  0  0999 V2000
   -5.6570    0.4666    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4872   -0.8257    0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8064   -1.8703    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4264   -1.4020   -0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5294   -1.1297    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1736   -0.6950    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2753    0.5660   -0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1018    0.9872   -1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479    1.2485    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657    1.6656   -0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4327    1.9614    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.7481    1.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226   -0.4097    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4096   -0.0880   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9399   -1.1303   -1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490    0.9320    0.0289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8752    0.2098   -0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5336    1.0542    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7709    1.1060    0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5032   -1.2418    1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9961   -0.6657    1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4346   -1.9933   -0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7732   -2.8207    0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218   -0.4998   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9562   -2.1555   -1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4490   -2.0466    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241   -0.3034    1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528   -0.5908    1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455   -1.5047   -0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6661    1.4111    0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9435    0.4649   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240    1.9375   -1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5664    0.1925   -1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739    0.3300    0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6877    2.0481    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1233    2.6056   -1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741    0.9423   -1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1313    2.8338    1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    2.3354   -0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5215    0.9540    2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159    0.5096    2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2204   -1.3489    1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3283   -0.6173   -0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9907   -2.0741   -0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9731   -0.8854   -1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2660   -1.2115   -1.9111 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
M  END


  Mrv1652303202018592D          

 16 15  0  0  0  0            999 V2000
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  2  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031081

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H30O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h3-14H2,1-2H3

> <INCHI_KEY>
CJPNOLIZCWDHJK-UHFFFAOYSA-N

> <FORMULA>
C15H30O

> <MOLECULAR_WEIGHT>
226.3981

> <EXACT_MASS>
226.229665582

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
31.162403686734017

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentadecan-2-one

> <ALOGPS_LOGP>
6.26

> <JCHEM_LOGP>
5.697070970333333

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.64344776069631

> <JCHEM_PKA_STRONGEST_BASIC>
-7.270866249933755

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
71.43269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.87e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-pentadecanone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031081
     RDKit          3D
2-Pentadecanone
 46 45  0  0  0  0  0  0  0  0999 V2000
   -5.6570    0.4666    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4872   -0.8257    0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8064   -1.8703    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4264   -1.4020   -0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5294   -1.1297    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1736   -0.6950    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2753    0.5660   -0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1018    0.9872   -1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479    1.2485    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657    1.6656   -0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4327    1.9614    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.7481    1.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226   -0.4097    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4096   -0.0880   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9399   -1.1303   -1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490    0.9320    0.0289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8752    0.2098   -0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5336    1.0542    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7709    1.1060    0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5032   -1.2418    1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9961   -0.6657    1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4346   -1.9933   -0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7732   -2.8207    0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218   -0.4998   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9562   -2.1555   -1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4490   -2.0466    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241   -0.3034    1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528   -0.5908    1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455   -1.5047   -0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6661    1.4111    0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9435    0.4649   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240    1.9375   -1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5664    0.1925   -1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739    0.3300    0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6877    2.0481    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1233    2.6056   -1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741    0.9423   -1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1313    2.8338    1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    2.3354   -0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5215    0.9540    2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159    0.5096    2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2204   -1.3489    1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3283   -0.6173   -0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9907   -2.0741   -0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9731   -0.8854   -1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2660   -1.2115   -1.9111 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
M  END

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      12.526   8.772   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      31.198   8.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.194   8.772   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.527   8.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.861   8.772   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.195   8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.528   8.772   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.862   8.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.196   8.772   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.529   8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.863   8.772   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.197   8.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.531   8.772   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.864   8.002   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      29.864   6.462   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   15                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15    2   14   16                                                  
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0031081
HETATM    1  C1  UNL     1      -5.657   0.467   0.088  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.487  -0.826   0.866  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.806  -1.870   0.011  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.426  -1.402  -0.431  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.529  -1.130   0.727  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.174  -0.695   0.256  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.275   0.566  -0.549  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.102   0.987  -1.018  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.048   1.248   0.127  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.366   1.666  -0.494  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.433   1.961   0.525  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.675   0.748   1.362  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.123  -0.410   0.541  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.410  -0.088  -0.124  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.940  -1.130  -1.059  1.00  0.00           C  
HETATM   16  O1  UNL     1       6.049   0.932   0.029  1.00  0.00           O  
HETATM   17  H1  UNL     1      -5.875   0.210  -0.985  1.00  0.00           H  
HETATM   18  H2  UNL     1      -6.534   1.054   0.445  1.00  0.00           H  
HETATM   19  H3  UNL     1      -4.771   1.106   0.123  1.00  0.00           H  
HETATM   20  H4  UNL     1      -6.503  -1.242   1.100  1.00  0.00           H  
HETATM   21  H5  UNL     1      -4.996  -0.666   1.837  1.00  0.00           H  
HETATM   22  H6  UNL     1      -5.435  -1.993  -0.903  1.00  0.00           H  
HETATM   23  H7  UNL     1      -4.773  -2.821   0.556  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.622  -0.500  -1.055  1.00  0.00           H  
HETATM   25  H9  UNL     1      -2.956  -2.155  -1.091  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.449  -2.047   1.371  1.00  0.00           H  
HETATM   27  H11 UNL     1      -2.924  -0.303   1.383  1.00  0.00           H  
HETATM   28  H12 UNL     1      -0.453  -0.591   1.097  1.00  0.00           H  
HETATM   29  H13 UNL     1      -0.746  -1.505  -0.381  1.00  0.00           H  
HETATM   30  H14 UNL     1      -1.666   1.411   0.054  1.00  0.00           H  
HETATM   31  H15 UNL     1      -1.943   0.465  -1.417  1.00  0.00           H  
HETATM   32  H16 UNL     1      -0.024   1.937  -1.575  1.00  0.00           H  
HETATM   33  H17 UNL     1       0.566   0.192  -1.659  1.00  0.00           H  
HETATM   34  H18 UNL     1       1.274   0.330   0.718  1.00  0.00           H  
HETATM   35  H19 UNL     1       0.688   2.048   0.790  1.00  0.00           H  
HETATM   36  H20 UNL     1       2.123   2.606  -1.082  1.00  0.00           H  
HETATM   37  H21 UNL     1       2.674   0.942  -1.246  1.00  0.00           H  
HETATM   38  H22 UNL     1       3.131   2.834   1.175  1.00  0.00           H  
HETATM   39  H23 UNL     1       4.308   2.335  -0.037  1.00  0.00           H  
HETATM   40  H24 UNL     1       4.521   0.954   2.089  1.00  0.00           H  
HETATM   41  H25 UNL     1       2.816   0.510   2.027  1.00  0.00           H  
HETATM   42  H26 UNL     1       4.220  -1.349   1.154  1.00  0.00           H  
HETATM   43  H27 UNL     1       3.328  -0.617  -0.231  1.00  0.00           H  
HETATM   44  H28 UNL     1       5.991  -2.074  -0.490  1.00  0.00           H  
HETATM   45  H29 UNL     1       6.973  -0.885  -1.393  1.00  0.00           H  
HETATM   46  H30 UNL     1       5.266  -1.211  -1.911  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12   38   39
CONECT   12   13   40   41
CONECT   13   14   42   43
CONECT   14   15   16   16
CONECT   15   44   45   46
END

HMDB0031081
     RDKit          3D
2-Pentadecanone
 46 45  0  0  0  0  0  0  0  0999 V2000
   -5.6570    0.4666    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4872   -0.8257    0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8064   -1.8703    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4264   -1.4020   -0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5294   -1.1297    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1736   -0.6950    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2753    0.5660   -0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1018    0.9872   -1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479    1.2485    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657    1.6656   -0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4327    1.9614    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.7481    1.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226   -0.4097    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4096   -0.0880   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9399   -1.1303   -1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490    0.9320    0.0289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8752    0.2098   -0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5336    1.0542    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7709    1.1060    0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5032   -1.2418    1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9961   -0.6657    1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4346   -1.9933   -0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7732   -2.8207    0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218   -0.4998   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9562   -2.1555   -1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4490   -2.0466    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241   -0.3034    1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528   -0.5908    1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455   -1.5047   -0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6661    1.4111    0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9435    0.4649   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240    1.9375   -1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5664    0.1925   -1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739    0.3300    0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6877    2.0481    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1233    2.6056   -1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741    0.9423   -1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1313    2.8338    1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    2.3354   -0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5215    0.9540    2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159    0.5096    2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2204   -1.3489    1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3283   -0.6173   -0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9907   -2.0741   -0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9731   -0.8854   -1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2660   -1.2115   -1.9111 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Pentandecanone	HMDB
FEMA 3724	HMDB
Methyl tridecyl ketone	HMDB
Pentadecan-2-one	HMDB

Chemical Formula

C₁₅H₃₀O

Average Molecular Weight

226.3981

Monoisotopic Molecular Weight

226.229665582

IUPAC Name

pentadecan-2-one

Traditional Name

2-pentadecanone

CAS Registry Number

2345-28-0

SMILES

CCCCCCCCCCCCCC(C)=O

InChI Identifier

InChI=1S/C15H30O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h3-14H2,1-2H3

InChI Key

CJPNOLIZCWDHJK-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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Ketones

Alternative Parents

Substituents

Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Oxygenated hydrocarbons (LMFA12000056 )
a ketone (CPD-7898 )

Ontology

Cell membrane (HMDB: HMDB0031081)

Biofluid or Excreta

Non-excretory biofluid

Saliva (PMID: 20809147)

Cellular substructure

Membrane (HMDB: HMDB0031081)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031081)

Source

Endogenous

Endogenous (HMDB: HMDB0031081)

Plant

Animal

Animal (HMDB: HMDB0031081)

Exogenous

Food

Food (HMDB: HMDB0031081)

Vegetable

Cabbage

Cauliflower (FooDB: FOOD00031)

Shoot vegetable

Asparagus (FooDB: FOOD00021)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Fruit

Fruits (FooDB: FOOD00871)

Pulse

Pulses (FooDB: FOOD00867)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Milk and milk product

Milk and milk products (FooDB: FOOD00863)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring agent (HMDB: HMDB0031081)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	39 °C	Not Available
Boiling Point	293.00 to 294.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.47 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	6.072 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00019 g/L	ALOGPS
logP	6.26	ALOGPS
logP	5.7	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	19.64	ChemAxon
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	71.43 m³·mol⁻¹	ChemAxon
Polarizability	31.16 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	159.737	31661259
DarkChem	[M-H]-	159.457	31661259
DeepCCS	[M+H]+	164.096	30932474
DeepCCS	[M-H]-	160.1	30932474
DeepCCS	[M-2H]-	197.633	30932474
DeepCCS	[M+Na]+	173.245	30932474
AllCCS	[M+H]+	165.3	32859911
AllCCS	[M+H-H2O]+	161.9	32859911
AllCCS	[M+NH4]+	168.5	32859911
AllCCS	[M+Na]+	169.4	32859911
AllCCS	[M-H]-	164.8	32859911
AllCCS	[M+Na-2H]-	166.0	32859911
AllCCS	[M+HCOO]-	167.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Pentadecanone	CCCCCCCCCCCCCC(C)=O	1999.6	Standard polar	33892256
2-Pentadecanone	CCCCCCCCCCCCCC(C)=O	1675.9	Standard non polar	33892256
2-Pentadecanone	CCCCCCCCCCCCCC(C)=O	1705.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Pentadecanone,1TMS,isomer #1	CCCCCCCCCCCCC=C(C)O[Si](C)(C)C	1870.8	Semi standard non polar	33892256
2-Pentadecanone,1TMS,isomer #1	CCCCCCCCCCCCC=C(C)O[Si](C)(C)C	1838.1	Standard non polar	33892256
2-Pentadecanone,1TMS,isomer #2	C=C(CCCCCCCCCCCCC)O[Si](C)(C)C	1826.1	Semi standard non polar	33892256
2-Pentadecanone,1TMS,isomer #2	C=C(CCCCCCCCCCCCC)O[Si](C)(C)C	1839.3	Standard non polar	33892256
2-Pentadecanone,1TBDMS,isomer #1	CCCCCCCCCCCCC=C(C)O[Si](C)(C)C(C)(C)C	2098.6	Semi standard non polar	33892256
2-Pentadecanone,1TBDMS,isomer #1	CCCCCCCCCCCCC=C(C)O[Si](C)(C)C(C)(C)C	2005.0	Standard non polar	33892256
2-Pentadecanone,1TBDMS,isomer #2	C=C(CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	2059.9	Semi standard non polar	33892256
2-Pentadecanone,1TBDMS,isomer #2	C=C(CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	2002.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 2-Pentadecanone EI-B (Non-derivatized)	splash10-0a4l-9000000000-3fd5f39b5a24aa916a28	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Pentadecanone EI-B (Non-derivatized)	splash10-0a4l-9000000000-3fd5f39b5a24aa916a28	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Pentadecanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9300000000-f9f53294a3a59e3d6cd7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Pentadecanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Pentadecanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Pentadecanone 10V, Positive-QTOF	splash10-056r-0190000000-3886d8a262112c0dabd3	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Pentadecanone 20V, Positive-QTOF	splash10-0ar0-9880000000-b8057f966e91dc6d7e25	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Pentadecanone 40V, Positive-QTOF	splash10-052f-9400000000-3da436a6976acb7ee9bf	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Pentadecanone 10V, Negative-QTOF	splash10-004i-0090000000-41c242244b2203d285ee	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Pentadecanone 20V, Negative-QTOF	splash10-004i-2190000000-53f59d01a3b50b328023	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Pentadecanone 40V, Negative-QTOF	splash10-0a4i-9210000000-d50e3f1249d6cc7e070a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Pentadecanone 10V, Positive-QTOF	splash10-0a6r-9140000000-c22fec08165789c69b80	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Pentadecanone 20V, Positive-QTOF	splash10-0a59-9000000000-4aff07828b08b985e61b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Pentadecanone 40V, Positive-QTOF	splash10-0a4l-9000000000-8d3913278bd03bfb067a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Pentadecanone 10V, Negative-QTOF	splash10-004i-0090000000-1c21d2d9b2ba3e5cdf94	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Pentadecanone 20V, Negative-QTOF	splash10-004i-1090000000-094c7d4dcaf62da0ae88	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Pentadecanone 40V, Negative-QTOF	splash10-052f-9210000000-1ae80c662c3ea0d40d4e	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	20809147	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003086

KNApSAcK ID

C00036262

Chemspider ID

55242

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61303

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1037671

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-Pentadecanone (HMDB0031081)

MOL for HMDB0031081 (2-Pentadecanone)

3D MOL for HMDB0031081 (2-Pentadecanone)

3D SDF for HMDB0031081 (2-Pentadecanone)

3D-SDF for HMDB0031081 (2-Pentadecanone)

PDB for HMDB0031081 (2-Pentadecanone)

3D PDB for HMDB0031081 (2-Pentadecanone)

SMILES for HMDB0031081 (2-Pentadecanone)

INCHI for HMDB0031081 (2-Pentadecanone)

Structure for HMDB0031081 (2-Pentadecanone)

3D Structure for HMDB0031081 (2-Pentadecanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra