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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:30:04 UTC

Update Date

2022-03-07 02:56:47 UTC

HMDB ID

HMDB0040888

Secondary Accession Numbers

HMDB40888

Metabolite Identification

Common Name

2,4-Heptadecanedione

Description

2,4-Heptadecanedione belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom. 2,4-Heptadecanedione has been detected, but not quantified in, herbs and spices. This could make 2,4-heptadecanedione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,4-Heptadecanedione.

Structure

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

HMDB0040888
     RDKit          3D
2,4-Heptadecanedione
 51 50  0  0  0  0  0  0  0  0999 V2000
   -7.4433    1.3880   -1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7644    0.2079   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3984    0.6102   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6930   -0.5529    0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3363   -0.1969    1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4286    0.2803   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1034    0.6171    0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782   -0.4896    1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0760   -1.6774    0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902   -1.3294   -0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245   -0.7399   -0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9506   -1.6439    0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499   -0.9950    0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1320   -0.6533   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370   -0.9585   -1.5359 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4286    0.0825   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2455    1.5111   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3588    2.4713   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1399    1.9100   -0.9352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2969    2.2569   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9483    1.5562   -2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5028    1.1935   -1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7175   -0.5999   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4007   -0.1820    0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8004    0.8579   -1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4520    1.4954    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6206   -1.4190   -0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3153   -0.8370    1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8788   -1.1149    1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3530    0.5598    1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8946    1.2494   -0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415   -0.3942   -0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360    1.0504   -0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333    1.4371    1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9334   -0.8443    2.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838   -0.0870    1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234   -2.3837    0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9763   -2.2490    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9987   -2.2053   -1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2749   -0.5366   -1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468   -0.5105   -1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865    0.2440    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647   -1.9470    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2205   -2.5823   -0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509   -1.6349    1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0503   -0.0400    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1622   -0.3566   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8282   -0.0300    0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9936    2.4734   -1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9724    3.5154   -0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0090    2.2235    0.3978 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
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 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
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 17 18  1  0
 17 19  2  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
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  6 31  1  0
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  7 33  1  0
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 13 45  1  0
 13 46  1  0
 16 47  1  0
 16 48  1  0
 18 49  1  0
 18 50  1  0
 18 51  1  0
M  END


  Mrv0541 05061312132D          

 19 18  0  0  0  0            999 V2000
   -8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2921    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
   -6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5671    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    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
 16  2  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  2  0  0  0  0
 19 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040888

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCC(=O)CC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16(2)18/h3-15H2,1-2H3

> <INCHI_KEY>
VZRNDOSIHXJXCH-UHFFFAOYSA-N

> <FORMULA>
C17H32O2

> <MOLECULAR_WEIGHT>
268.4348

> <EXACT_MASS>
268.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.13211557871084

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptadecane-2,4-dione

> <ALOGPS_LOGP>
5.86

> <JCHEM_LOGP>
5.918924939

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.06095585724443

> <JCHEM_PKA_STRONGEST_BASIC>
-7.155739597968942

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
81.32789999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptadecane-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040888
     RDKit          3D
2,4-Heptadecanedione
 51 50  0  0  0  0  0  0  0  0999 V2000
   -7.4433    1.3880   -1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7644    0.2079   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3984    0.6102   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6930   -0.5529    0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3363   -0.1969    1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4286    0.2803   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1034    0.6171    0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782   -0.4896    1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0760   -1.6774    0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902   -1.3294   -0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245   -0.7399   -0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9506   -1.6439    0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499   -0.9950    0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1320   -0.6533   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370   -0.9585   -1.5359 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4286    0.0825   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2455    1.5111   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3588    2.4713   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1399    1.9100   -0.9352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2969    2.2569   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9483    1.5562   -2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5028    1.1935   -1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7175   -0.5999   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4007   -0.1820    0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8004    0.8579   -1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4520    1.4954    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6206   -1.4190   -0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3153   -0.8370    1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8788   -1.1149    1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3530    0.5598    1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8946    1.2494   -0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415   -0.3942   -0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360    1.0504   -0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333    1.4371    1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9334   -0.8443    2.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838   -0.0870    1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234   -2.3837    0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9763   -2.2490    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9987   -2.2053   -1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2749   -0.5366   -1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468   -0.5105   -1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865    0.2440    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647   -1.9470    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2205   -2.5823   -0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509   -1.6349    1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0503   -0.0400    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1622   -0.3566   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8282   -0.0300    0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9936    2.4734   -1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9724    3.5154   -0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0090    2.2235    0.3978 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  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
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  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
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  8 35  1  0
  8 36  1  0
  9 37  1  0
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 10 39  1  0
 10 40  1  0
 11 41  1  0
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 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 16 47  1  0
 16 48  1  0
 18 49  1  0
 18 50  1  0
 18 51  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     -15.194   8.772   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.145   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     -12.526   8.772   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.193   8.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.859   8.772   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.525   8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.192   8.772   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.858   8.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.524   8.772   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.191   8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.857   8.772   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.523   8.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.811   8.772   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.478   8.772   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.812   8.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.144   8.002   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.812   6.462   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.144   6.462   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   16                                                            
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   17                                                       
CONECT   15   16   17                                                       
CONECT   16    2   15   18                                                  
CONECT   17   14   15   19                                                  
CONECT   18   16                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0040888
HETATM    1  C1  UNL     1      -7.443   1.388  -1.266  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.764   0.208  -0.611  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.398   0.610  -0.118  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.693  -0.553   0.544  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.336  -0.197   1.048  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.429   0.280  -0.087  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.103   0.617   0.473  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.378  -0.490   1.155  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.076  -1.677   0.306  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.790  -1.329  -0.894  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.124  -0.740  -0.489  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.951  -1.644   0.347  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.250  -0.995   0.714  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.132  -0.653  -0.405  1.00  0.00           C  
HETATM   15  O1  UNL     1       4.837  -0.959  -1.536  1.00  0.00           O  
HETATM   16  C15 UNL     1       6.429   0.082  -0.211  1.00  0.00           C  
HETATM   17  C16 UNL     1       6.245   1.511  -0.557  1.00  0.00           C  
HETATM   18  C17 UNL     1       7.359   2.471  -0.459  1.00  0.00           C  
HETATM   19  O2  UNL     1       5.140   1.910  -0.935  1.00  0.00           O  
HETATM   20  H1  UNL     1      -7.297   2.257  -0.591  1.00  0.00           H  
HETATM   21  H2  UNL     1      -6.948   1.556  -2.265  1.00  0.00           H  
HETATM   22  H3  UNL     1      -8.503   1.194  -1.470  1.00  0.00           H  
HETATM   23  H4  UNL     1      -6.718  -0.600  -1.369  1.00  0.00           H  
HETATM   24  H5  UNL     1      -7.401  -0.182   0.221  1.00  0.00           H  
HETATM   25  H6  UNL     1      -4.800   0.858  -1.041  1.00  0.00           H  
HETATM   26  H7  UNL     1      -5.452   1.495   0.510  1.00  0.00           H  
HETATM   27  H8  UNL     1      -4.621  -1.419  -0.123  1.00  0.00           H  
HETATM   28  H9  UNL     1      -5.315  -0.837   1.420  1.00  0.00           H  
HETATM   29  H10 UNL     1      -2.879  -1.115   1.469  1.00  0.00           H  
HETATM   30  H11 UNL     1      -3.353   0.560   1.847  1.00  0.00           H  
HETATM   31  H12 UNL     1      -2.895   1.249  -0.436  1.00  0.00           H  
HETATM   32  H13 UNL     1      -2.441  -0.394  -0.936  1.00  0.00           H  
HETATM   33  H14 UNL     1      -0.436   1.050  -0.315  1.00  0.00           H  
HETATM   34  H15 UNL     1      -1.233   1.437   1.217  1.00  0.00           H  
HETATM   35  H16 UNL     1      -0.933  -0.844   2.048  1.00  0.00           H  
HETATM   36  H17 UNL     1       0.584  -0.087   1.536  1.00  0.00           H  
HETATM   37  H18 UNL     1       0.523  -2.384   0.918  1.00  0.00           H  
HETATM   38  H19 UNL     1      -0.976  -2.249   0.003  1.00  0.00           H  
HETATM   39  H20 UNL     1       0.999  -2.205  -1.520  1.00  0.00           H  
HETATM   40  H21 UNL     1       0.275  -0.537  -1.502  1.00  0.00           H  
HETATM   41  H22 UNL     1       2.647  -0.510  -1.429  1.00  0.00           H  
HETATM   42  H23 UNL     1       1.986   0.244   0.019  1.00  0.00           H  
HETATM   43  H24 UNL     1       2.465  -1.947   1.299  1.00  0.00           H  
HETATM   44  H25 UNL     1       3.221  -2.582  -0.215  1.00  0.00           H  
HETATM   45  H26 UNL     1       4.851  -1.635   1.421  1.00  0.00           H  
HETATM   46  H27 UNL     1       4.050  -0.040   1.265  1.00  0.00           H  
HETATM   47  H28 UNL     1       7.162  -0.357  -0.948  1.00  0.00           H  
HETATM   48  H29 UNL     1       6.828  -0.030   0.809  1.00  0.00           H  
HETATM   49  H30 UNL     1       7.994   2.473  -1.382  1.00  0.00           H  
HETATM   50  H31 UNL     1       6.972   3.515  -0.376  1.00  0.00           H  
HETATM   51  H32 UNL     1       8.009   2.224   0.398  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10   37   38
CONECT   10   11   39   40
CONECT   11   12   41   42
CONECT   12   13   43   44
CONECT   13   14   45   46
CONECT   14   15   15   16
CONECT   16   17   47   48
CONECT   17   18   19   19
CONECT   18   49   50   51
END

HMDB0040888
     RDKit          3D
2,4-Heptadecanedione
 51 50  0  0  0  0  0  0  0  0999 V2000
   -7.4433    1.3880   -1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7644    0.2079   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3984    0.6102   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6930   -0.5529    0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3363   -0.1969    1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4286    0.2803   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1034    0.6171    0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782   -0.4896    1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0760   -1.6774    0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902   -1.3294   -0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245   -0.7399   -0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9506   -1.6439    0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499   -0.9950    0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1320   -0.6533   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370   -0.9585   -1.5359 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4286    0.0825   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2455    1.5111   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3588    2.4713   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1399    1.9100   -0.9352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2969    2.2569   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9483    1.5562   -2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5028    1.1935   -1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7175   -0.5999   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4007   -0.1820    0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8004    0.8579   -1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4520    1.4954    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6206   -1.4190   -0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3153   -0.8370    1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8788   -1.1149    1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3530    0.5598    1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8946    1.2494   -0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415   -0.3942   -0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360    1.0504   -0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333    1.4371    1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9334   -0.8443    2.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838   -0.0870    1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234   -2.3837    0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9763   -2.2490    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9987   -2.2053   -1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2749   -0.5366   -1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468   -0.5105   -1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865    0.2440    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647   -1.9470    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2205   -2.5823   -0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509   -1.6349    1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0503   -0.0400    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1622   -0.3566   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8282   -0.0300    0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9936    2.4734   -1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9724    3.5154   -0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0090    2.2235    0.3978 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  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 16 47  1  0
 16 48  1  0
 18 49  1  0
 18 50  1  0
 18 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,4-Heptadecadione	HMDB
Myristoylacetone	HMDB
Tetradecanoylacetone	HMDB

Chemical Formula

C₁₇H₃₂O₂

Average Molecular Weight

268.4348

Monoisotopic Molecular Weight

268.240230268

IUPAC Name

heptadecane-2,4-dione

Traditional Name

heptadecane-2,4-dione

CAS Registry Number

64042-18-8

SMILES

CCCCCCCCCCCCCC(=O)CC(C)=O

InChI Identifier

InChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16(2)18/h3-15H2,1-2H3

InChI Key

VZRNDOSIHXJXCH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Beta-diketones

Alternative Parents

Substituents

1,3-diketone
Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040888)

Cellular substructure

Membrane (HMDB: HMDB0040888)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040888)

Source

Exogenous

Food

Food (HMDB: HMDB0040888)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0040888)

Not Available

Nutrient (HMDB: HMDB0040888)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	42.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.16 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0004 g/L	ALOGPS
logP	5.86	ALOGPS
logP	5.92	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	8.06	ChemAxon
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	81.33 m³·mol⁻¹	ChemAxon
Polarizability	35.13 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
DeepCCS	[M+H]+	176.129	30932474
DeepCCS	[M-H]-	172.109	30932474
DeepCCS	[M-2H]-	209.099	30932474
DeepCCS	[M+Na]+	185.0	30932474
AllCCS	[M+H]+	176.8	32859911
AllCCS	[M+H-H2O]+	173.6	32859911
AllCCS	[M+NH4]+	179.7	32859911
AllCCS	[M+Na]+	180.5	32859911
AllCCS	[M-H]-	174.4	32859911
AllCCS	[M+Na-2H]-	175.7	32859911
AllCCS	[M+HCOO]-	177.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,4-Heptadecanedione	CCCCCCCCCCCCCC(=O)CC(C)=O	2513.3	Standard polar	33892256
2,4-Heptadecanedione	CCCCCCCCCCCCCC(=O)CC(C)=O	1946.3	Standard non polar	33892256
2,4-Heptadecanedione	CCCCCCCCCCCCCC(=O)CC(C)=O	1988.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,4-Heptadecanedione,1TMS,isomer #1	CCCCCCCCCCCCCC(=CC(C)=O)O[Si](C)(C)C	2167.7	Semi standard non polar	33892256
2,4-Heptadecanedione,1TMS,isomer #1	CCCCCCCCCCCCCC(=CC(C)=O)O[Si](C)(C)C	2128.8	Standard non polar	33892256
2,4-Heptadecanedione,1TMS,isomer #2	CCCCCCCCCCCCC=C(CC(C)=O)O[Si](C)(C)C	2158.6	Semi standard non polar	33892256
2,4-Heptadecanedione,1TMS,isomer #2	CCCCCCCCCCCCC=C(CC(C)=O)O[Si](C)(C)C	2120.7	Standard non polar	33892256
2,4-Heptadecanedione,1TMS,isomer #3	CCCCCCCCCCCCCC(=O)C=C(C)O[Si](C)(C)C	2169.5	Semi standard non polar	33892256
2,4-Heptadecanedione,1TMS,isomer #3	CCCCCCCCCCCCCC(=O)C=C(C)O[Si](C)(C)C	2118.9	Standard non polar	33892256
2,4-Heptadecanedione,1TMS,isomer #4	C=C(CC(=O)CCCCCCCCCCCCC)O[Si](C)(C)C	2123.8	Semi standard non polar	33892256
2,4-Heptadecanedione,1TMS,isomer #4	C=C(CC(=O)CCCCCCCCCCCCC)O[Si](C)(C)C	2114.2	Standard non polar	33892256
2,4-Heptadecanedione,2TMS,isomer #1	C=C(C=C(CCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	2262.9	Semi standard non polar	33892256
2,4-Heptadecanedione,2TMS,isomer #1	C=C(C=C(CCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	2238.5	Standard non polar	33892256
2,4-Heptadecanedione,2TMS,isomer #2	CCCCCCCCCCCCC=C(C=C(C)O[Si](C)(C)C)O[Si](C)(C)C	2326.1	Semi standard non polar	33892256
2,4-Heptadecanedione,2TMS,isomer #2	CCCCCCCCCCCCC=C(C=C(C)O[Si](C)(C)C)O[Si](C)(C)C	2265.3	Standard non polar	33892256
2,4-Heptadecanedione,2TMS,isomer #3	C=C(CC(=CCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	2247.6	Semi standard non polar	33892256
2,4-Heptadecanedione,2TMS,isomer #3	C=C(CC(=CCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	2248.7	Standard non polar	33892256
2,4-Heptadecanedione,1TBDMS,isomer #1	CCCCCCCCCCCCCC(=CC(C)=O)O[Si](C)(C)C(C)(C)C	2421.8	Semi standard non polar	33892256
2,4-Heptadecanedione,1TBDMS,isomer #1	CCCCCCCCCCCCCC(=CC(C)=O)O[Si](C)(C)C(C)(C)C	2319.2	Standard non polar	33892256
2,4-Heptadecanedione,1TBDMS,isomer #2	CCCCCCCCCCCCC=C(CC(C)=O)O[Si](C)(C)C(C)(C)C	2395.0	Semi standard non polar	33892256
2,4-Heptadecanedione,1TBDMS,isomer #2	CCCCCCCCCCCCC=C(CC(C)=O)O[Si](C)(C)C(C)(C)C	2280.6	Standard non polar	33892256
2,4-Heptadecanedione,1TBDMS,isomer #3	CCCCCCCCCCCCCC(=O)C=C(C)O[Si](C)(C)C(C)(C)C	2420.7	Semi standard non polar	33892256
2,4-Heptadecanedione,1TBDMS,isomer #3	CCCCCCCCCCCCCC(=O)C=C(C)O[Si](C)(C)C(C)(C)C	2309.6	Standard non polar	33892256
2,4-Heptadecanedione,1TBDMS,isomer #4	C=C(CC(=O)CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	2367.3	Semi standard non polar	33892256
2,4-Heptadecanedione,1TBDMS,isomer #4	C=C(CC(=O)CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	2284.3	Standard non polar	33892256
2,4-Heptadecanedione,2TBDMS,isomer #1	C=C(C=C(CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2753.1	Semi standard non polar	33892256
2,4-Heptadecanedione,2TBDMS,isomer #1	C=C(C=C(CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2588.6	Standard non polar	33892256
2,4-Heptadecanedione,2TBDMS,isomer #2	CCCCCCCCCCCCC=C(C=C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2813.4	Semi standard non polar	33892256
2,4-Heptadecanedione,2TBDMS,isomer #2	CCCCCCCCCCCCC=C(C=C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2611.9	Standard non polar	33892256
2,4-Heptadecanedione,2TBDMS,isomer #3	C=C(CC(=CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2728.1	Semi standard non polar	33892256
2,4-Heptadecanedione,2TBDMS,isomer #3	C=C(CC(=CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2596.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Heptadecanedione GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9220000000-600163294430df60fbde	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Heptadecanedione 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 - 2,4-Heptadecanedione 10V, Positive-QTOF	splash10-0gb9-0090000000-34664b1eef9bff4754a9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Heptadecanedione 20V, Positive-QTOF	splash10-0i00-9780000000-c709c0d2272e3fc84f2f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Heptadecanedione 40V, Positive-QTOF	splash10-0006-9400000000-46a5ac92a00ba8b539d4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Heptadecanedione 10V, Negative-QTOF	splash10-014i-0090000000-30f669c52ddc85a4279a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Heptadecanedione 20V, Negative-QTOF	splash10-066r-4090000000-c6bc796a72665d1fadcd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Heptadecanedione 40V, Negative-QTOF	splash10-0a59-9120000000-b80ee55faa47654f95ba	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Heptadecanedione 10V, Negative-QTOF	splash10-014i-1090000000-fad479b306904d4a9c3a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Heptadecanedione 20V, Negative-QTOF	splash10-0aor-9040000000-3f7963071b8f82af8259	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Heptadecanedione 40V, Negative-QTOF	splash10-0a4i-9000000000-5b1cc7f541818cec44a9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Heptadecanedione 10V, Positive-QTOF	splash10-014i-4290000000-b32170b5cddb66ab6d38	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Heptadecanedione 20V, Positive-QTOF	splash10-0532-9310000000-65aa83ca9a914bf9ca1e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Heptadecanedione 40V, Positive-QTOF	splash10-0a4i-9000000000-fd04c694bcc90d14fcee	2021-09-25	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

FDB020724

KNApSAcK ID

C00057482

Chemspider ID

104040

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

116363

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1887431

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 2,4-Heptadecanedione (HMDB0040888)

MOL for HMDB0040888 (2,4-Heptadecanedione)

3D MOL for HMDB0040888 (2,4-Heptadecanedione)

3D SDF for HMDB0040888 (2,4-Heptadecanedione)

3D-SDF for HMDB0040888 (2,4-Heptadecanedione)

PDB for HMDB0040888 (2,4-Heptadecanedione)

3D PDB for HMDB0040888 (2,4-Heptadecanedione)

SMILES for HMDB0040888 (2,4-Heptadecanedione)

INCHI for HMDB0040888 (2,4-Heptadecanedione)

Structure for HMDB0040888 (2,4-Heptadecanedione)

3D Structure for HMDB0040888 (2,4-Heptadecanedione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra