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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:40:35 UTC

Update Date

2022-03-07 02:52:48 UTC

HMDB ID

HMDB0031040

Secondary Accession Numbers

HMDB31040

Metabolite Identification

Common Name

2-Heptadecanone

Description

2-Heptadecanone 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-heptadecanone is considered to be an oxygenated hydrocarbon. Based on a literature review a significant number of articles have been published on 2-Heptadecanone.

Structure

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

HMDB0031040
     RDKit          3D
2-Heptadecanone
 52 51  0  0  0  0  0  0  0  0999 V2000
   -5.4305    0.0575   -2.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9208   -0.6024   -0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1792   -1.8254   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7432   -1.7808   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194   -1.0406    1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3161    0.4120    1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6204    1.2295    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1321    0.9678    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788    1.2781    1.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248    1.0651    1.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6961    1.9366    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1665    1.7724    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    0.3802   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1342    0.4003   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8033   -0.8856   -0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4498   -1.4354   -1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4957   -1.7078   -2.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2982   -1.6798   -2.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4054   -0.3237   -2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0322   -0.3513   -2.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5408    1.1381   -2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0289    0.1724    0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0127   -0.8736   -0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3266   -2.5397   -1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7578   -2.4043    0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3706   -2.8609    0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263   -1.4802   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5733   -1.5627    2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937   -1.2826    1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8022    0.6735    2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3206    0.8557    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1186    1.1080   -0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7933    2.3201    0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483    1.5561   -0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225   -0.1055   -0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993    2.2904    1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8398    0.5304    2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985    0.0095    1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821    1.2953    2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    2.9992    0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612    1.7963   -0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    2.1456    1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5511    2.4510   -0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1698    0.0947   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3392   -0.3675    0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4715    1.1998   -0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5673    0.7501    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9150   -0.7057   -0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914   -1.6602    0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3020   -2.3117   -2.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1109   -2.3407   -3.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9438   -0.7575   -3.1763 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
 15 16  1  0
 16 17  1  0
 16 18  2  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 17 50  1  0
 17 51  1  0
 17 52  1  0
M  END


  Mrv0541 05061305412D          

 18 17  0  0  0  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    4.1763    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 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  2  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031040

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H34O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18/h3-16H2,1-2H3

> <INCHI_KEY>
TVTCXPXLRKTHAU-UHFFFAOYSA-N

> <FORMULA>
C17H34O

> <MOLECULAR_WEIGHT>
254.4513

> <EXACT_MASS>
254.26096571

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
35.4151990561686

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptadecan-2-one

> <ALOGPS_LOGP>
7.67

> <JCHEM_LOGP>
6.5862083003333325

> <ALOGPS_LOGS>
-6.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.64344776069631

> <JCHEM_PKA_STRONGEST_BASIC>
-7.270866249933757

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
80.63469999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.90e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-heptadecanone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031040
     RDKit          3D
2-Heptadecanone
 52 51  0  0  0  0  0  0  0  0999 V2000
   -5.4305    0.0575   -2.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9208   -0.6024   -0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1792   -1.8254   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7432   -1.7808   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194   -1.0406    1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3161    0.4120    1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6204    1.2295    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1321    0.9678    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788    1.2781    1.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248    1.0651    1.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6961    1.9366    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1665    1.7724    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    0.3802   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1342    0.4003   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8033   -0.8856   -0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4498   -1.4354   -1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4957   -1.7078   -2.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2982   -1.6798   -2.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4054   -0.3237   -2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0322   -0.3513   -2.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5408    1.1381   -2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0289    0.1724    0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0127   -0.8736   -0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3266   -2.5397   -1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7578   -2.4043    0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3706   -2.8609    0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263   -1.4802   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5733   -1.5627    2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937   -1.2826    1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8022    0.6735    2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3206    0.8557    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1186    1.1080   -0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7933    2.3201    0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483    1.5561   -0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225   -0.1055   -0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993    2.2904    1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8398    0.5304    2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985    0.0095    1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821    1.2953    2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    2.9992    0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612    1.7963   -0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    2.1456    1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5511    2.4510   -0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1698    0.0947   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3392   -0.3675    0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4715    1.1998   -0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5673    0.7501    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9150   -0.7057   -0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914   -1.6602    0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3020   -2.3117   -2.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1109   -2.3407   -3.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9438   -0.7575   -3.1763 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
 15 16  1  0
 16 17  1  0
 16 18  2  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 17 50  1  0
 17 51  1  0
 17 52  1  0
M  END

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      14.836  10.106   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      36.175  10.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.841  10.106   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      34.842   7.796   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   17                                                            
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   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17    2   16   18                                                  
CONECT   18   17                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0031040
HETATM    1  C1  UNL     1      -5.430   0.058  -2.004  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.921  -0.602  -0.740  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.179  -1.825  -0.375  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.743  -1.781  -0.070  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.219  -1.041   1.073  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.316   0.412   1.213  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.620   1.229   0.169  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.132   0.968   0.082  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.479   1.278   1.378  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.025   1.065   1.354  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.696   1.937   0.328  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.166   1.772   0.260  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.640   0.380  -0.089  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.134   0.400  -0.123  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.803  -0.886  -0.462  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.450  -1.435  -1.767  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.496  -1.708  -2.780  1.00  0.00           C  
HETATM   18  O1  UNL     1       4.298  -1.680  -2.055  1.00  0.00           O  
HETATM   19  H1  UNL     1      -4.405  -0.324  -2.187  1.00  0.00           H  
HETATM   20  H2  UNL     1      -6.032  -0.351  -2.854  1.00  0.00           H  
HETATM   21  H3  UNL     1      -5.541   1.138  -2.011  1.00  0.00           H  
HETATM   22  H4  UNL     1      -6.029   0.172   0.032  1.00  0.00           H  
HETATM   23  H5  UNL     1      -7.013  -0.874  -0.967  1.00  0.00           H  
HETATM   24  H6  UNL     1      -5.327  -2.540  -1.263  1.00  0.00           H  
HETATM   25  H7  UNL     1      -5.758  -2.404   0.430  1.00  0.00           H  
HETATM   26  H8  UNL     1      -3.371  -2.861   0.059  1.00  0.00           H  
HETATM   27  H9  UNL     1      -3.126  -1.480  -0.987  1.00  0.00           H  
HETATM   28  H10 UNL     1      -3.573  -1.563   2.019  1.00  0.00           H  
HETATM   29  H11 UNL     1      -2.094  -1.283   1.124  1.00  0.00           H  
HETATM   30  H12 UNL     1      -2.802   0.673   2.205  1.00  0.00           H  
HETATM   31  H13 UNL     1      -4.321   0.856   1.360  1.00  0.00           H  
HETATM   32  H14 UNL     1      -3.119   1.108  -0.793  1.00  0.00           H  
HETATM   33  H15 UNL     1      -2.793   2.320   0.459  1.00  0.00           H  
HETATM   34  H16 UNL     1      -0.748   1.556  -0.772  1.00  0.00           H  
HETATM   35  H17 UNL     1      -1.023  -0.105  -0.193  1.00  0.00           H  
HETATM   36  H18 UNL     1      -0.699   2.290   1.709  1.00  0.00           H  
HETATM   37  H19 UNL     1      -0.840   0.530   2.148  1.00  0.00           H  
HETATM   38  H20 UNL     1       1.199   0.009   1.058  1.00  0.00           H  
HETATM   39  H21 UNL     1       1.382   1.295   2.381  1.00  0.00           H  
HETATM   40  H22 UNL     1       1.499   2.999   0.611  1.00  0.00           H  
HETATM   41  H23 UNL     1       1.261   1.796  -0.665  1.00  0.00           H  
HETATM   42  H24 UNL     1       3.643   2.146   1.191  1.00  0.00           H  
HETATM   43  H25 UNL     1       3.551   2.451  -0.548  1.00  0.00           H  
HETATM   44  H26 UNL     1       3.170   0.095  -1.026  1.00  0.00           H  
HETATM   45  H27 UNL     1       3.339  -0.368   0.677  1.00  0.00           H  
HETATM   46  H28 UNL     1       5.471   1.200  -0.855  1.00  0.00           H  
HETATM   47  H29 UNL     1       5.567   0.750   0.840  1.00  0.00           H  
HETATM   48  H30 UNL     1       6.915  -0.706  -0.360  1.00  0.00           H  
HETATM   49  H31 UNL     1       5.591  -1.660   0.333  1.00  0.00           H  
HETATM   50  H32 UNL     1       7.302  -2.312  -2.271  1.00  0.00           H  
HETATM   51  H33 UNL     1       6.111  -2.341  -3.589  1.00  0.00           H  
HETATM   52  H34 UNL     1       6.944  -0.758  -3.176  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6   28   29
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8    9   34   35
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12   40   41
CONECT   12   13   42   43
CONECT   13   14   44   45
CONECT   14   15   46   47
CONECT   15   16   48   49
CONECT   16   17   18   18
CONECT   17   50   51   52
END

HMDB0031040
     RDKit          3D
2-Heptadecanone
 52 51  0  0  0  0  0  0  0  0999 V2000
   -5.4305    0.0575   -2.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9208   -0.6024   -0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1792   -1.8254   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7432   -1.7808   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194   -1.0406    1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3161    0.4120    1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6204    1.2295    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1321    0.9678    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788    1.2781    1.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248    1.0651    1.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6961    1.9366    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1665    1.7724    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    0.3802   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1342    0.4003   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8033   -0.8856   -0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4498   -1.4354   -1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4957   -1.7078   -2.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2982   -1.6798   -2.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4054   -0.3237   -2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0322   -0.3513   -2.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5408    1.1381   -2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0289    0.1724    0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0127   -0.8736   -0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3266   -2.5397   -1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7578   -2.4043    0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3706   -2.8609    0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263   -1.4802   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5733   -1.5627    2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937   -1.2826    1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8022    0.6735    2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3206    0.8557    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1186    1.1080   -0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7933    2.3201    0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483    1.5561   -0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225   -0.1055   -0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993    2.2904    1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8398    0.5304    2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985    0.0095    1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821    1.2953    2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    2.9992    0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612    1.7963   -0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    2.1456    1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5511    2.4510   -0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1698    0.0947   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3392   -0.3675    0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4715    1.1998   -0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5673    0.7501    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9150   -0.7057   -0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914   -1.6602    0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3020   -2.3117   -2.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1109   -2.3407   -3.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9438   -0.7575   -3.1763 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
 15 16  1  0
 16 17  1  0
 16 18  2  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 17 50  1  0
 17 51  1  0
 17 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Heptadeconone	HMDB
2-Heptodecanone	HMDB
Heptadecan-2-one	HMDB
Methyl pentadecyl ketone	HMDB

Chemical Formula

C₁₇H₃₄O

Average Molecular Weight

254.4513

Monoisotopic Molecular Weight

254.26096571

IUPAC Name

heptadecan-2-one

Traditional Name

2-heptadecanone

CAS Registry Number

2922-51-2

SMILES

CCCCCCCCCCCCCCCC(C)=O

InChI Identifier

InChI=1S/C17H34O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18/h3-16H2,1-2H3

InChI Key

TVTCXPXLRKTHAU-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 (LMFA12000046 )
a ketone (CPD-7894 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0031040)
Cell membrane (HMDB: HMDB0031040)

Source

Endogenous

Endogenous (HMDB: HMDB0031040)

Exogenous

Food

Food (HMDB: HMDB0031040)

Exogenous (HMDB: HMDB0031040)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	48 °C	Not Available
Boiling Point	318.00 to 320.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.048 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	7.091 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.9e-05 g/L	ALOGPS
logP	7.67	ALOGPS
logP	6.59	ChemAxon
logS	-6.6	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	14	ChemAxon
Refractivity	80.63 m³·mol⁻¹	ChemAxon
Polarizability	35.42 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]+	167.761	31661259
DarkChem	[M-H]-	168.311	31661259
DeepCCS	[M+H]+	172.029	30932474
DeepCCS	[M-H]-	168.01	30932474
DeepCCS	[M-2H]-	205.415	30932474
DeepCCS	[M+Na]+	181.168	30932474
AllCCS	[M+H]+	175.5	32859911
AllCCS	[M+H-H2O]+	172.3	32859911
AllCCS	[M+NH4]+	178.5	32859911
AllCCS	[M+Na]+	179.3	32859911
AllCCS	[M-H]-	172.8	32859911
AllCCS	[M+Na-2H]-	174.2	32859911
AllCCS	[M+HCOO]-	175.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	11.17 minutes	32390414
Predicted by Siyang on May 30, 2022	25.8328 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.54 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	38.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3131.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	845.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	307.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	486.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	567.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1082.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1056.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	91.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2385.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	654.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2025.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	858.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	603.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	805.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	673.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Heptadecanone	CCCCCCCCCCCCCCCC(C)=O	2216.8	Standard polar	33892256
2-Heptadecanone	CCCCCCCCCCCCCCCC(C)=O	1878.1	Standard non polar	33892256
2-Heptadecanone	CCCCCCCCCCCCCCCC(C)=O	1912.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Heptadecanone,1TMS,isomer #1	CCCCCCCCCCCCCCC=C(C)O[Si](C)(C)C	2069.6	Semi standard non polar	33892256
2-Heptadecanone,1TMS,isomer #1	CCCCCCCCCCCCCCC=C(C)O[Si](C)(C)C	2035.7	Standard non polar	33892256
2-Heptadecanone,1TMS,isomer #2	C=C(CCCCCCCCCCCCCCC)O[Si](C)(C)C	2025.9	Semi standard non polar	33892256
2-Heptadecanone,1TMS,isomer #2	C=C(CCCCCCCCCCCCCCC)O[Si](C)(C)C	2033.7	Standard non polar	33892256
2-Heptadecanone,1TBDMS,isomer #1	CCCCCCCCCCCCCCC=C(C)O[Si](C)(C)C(C)(C)C	2298.8	Semi standard non polar	33892256
2-Heptadecanone,1TBDMS,isomer #1	CCCCCCCCCCCCCCC=C(C)O[Si](C)(C)C(C)(C)C	2194.4	Standard non polar	33892256
2-Heptadecanone,1TBDMS,isomer #2	C=C(CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	2263.9	Semi standard non polar	33892256
2-Heptadecanone,1TBDMS,isomer #2	C=C(CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	2188.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Heptadecanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9300000000-96076b8e0db5b19b8f7b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Heptadecanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Heptadecanone 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-Heptadecanone 10V, Positive-QTOF	splash10-0a4r-0090000000-2d8743add020fc55dcc9	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Heptadecanone 20V, Positive-QTOF	splash10-052s-7970000000-06df8817ee2184bbe2d8	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Heptadecanone 40V, Positive-QTOF	splash10-052f-9600000000-dbc2c831419062fe1daf	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Heptadecanone 10V, Negative-QTOF	splash10-0udi-0090000000-a3a9b4aba48254096b62	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Heptadecanone 20V, Negative-QTOF	splash10-0udi-2090000000-e6c7476a8dfcaf613b70	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Heptadecanone 40V, Negative-QTOF	splash10-0a4i-9220000000-31214382acf4eada031e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Heptadecanone 10V, Positive-QTOF	splash10-0a4i-4290000000-96aaca75524a1ce0a061	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Heptadecanone 20V, Positive-QTOF	splash10-0a4i-9210000000-e63c85030b2a9209052b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Heptadecanone 40V, Positive-QTOF	splash10-0a4l-9000000000-599e62bc539158646edb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Heptadecanone 10V, Negative-QTOF	splash10-0udi-0090000000-59555612c7578f56627b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Heptadecanone 20V, Negative-QTOF	splash10-0udi-1090000000-4816604da9bee418ee83	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Heptadecanone 40V, Negative-QTOF	splash10-052f-9210000000-163b99f32cd004393cb6	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB003034

KNApSAcK ID

C00055617

Chemspider ID

17031

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18027

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1436641

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-Heptadecanone (HMDB0031040)

MOL for HMDB0031040 (2-Heptadecanone)

3D MOL for HMDB0031040 (2-Heptadecanone)

3D SDF for HMDB0031040 (2-Heptadecanone)

3D-SDF for HMDB0031040 (2-Heptadecanone)

PDB for HMDB0031040 (2-Heptadecanone)

3D PDB for HMDB0031040 (2-Heptadecanone)

SMILES for HMDB0031040 (2-Heptadecanone)

INCHI for HMDB0031040 (2-Heptadecanone)

Structure for HMDB0031040 (2-Heptadecanone)

3D Structure for HMDB0031040 (2-Heptadecanone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra