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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:34:32 UTC

Update Date

2022-03-07 02:54:33 UTC

HMDB ID

HMDB0035567

Secondary Accession Numbers

HMDB35567

Metabolite Identification

Common Name

6,8-Docosanedione

Description

6,8-Docosanedione 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. Based on a literature review very few articles have been published on 6,8-Docosanedione.

Structure

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

HMDB0035567
     RDKit          3D
6,8-Docosanedione
 66 65  0  0  0  0  0  0  0  0999 V2000
   -6.8080   -0.0677    2.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5067   -0.9887    1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3327   -0.4130    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8206    0.4841   -1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7733    0.0869   -1.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4040   -0.2144   -1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7526    0.9781   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3713    0.6862   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274    0.2538   -1.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0674    0.0025   -0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152   -1.0591    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3820   -1.2626    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9081   -0.0064    1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3189   -0.2310    1.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826   -0.6217    0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2596   -1.7598    0.4395 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9879    0.4786    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3428    0.4281    0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6211    0.9217    1.9006 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4156   -0.2784    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.2499    0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7632   -0.9721   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9389   -0.3057   -1.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3675    1.1379   -1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1731    0.9767    1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9640   -0.3956    3.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6835   -0.0983    1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2673   -1.5569    1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8389   -1.7999    0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2328    0.0988    0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8420   -1.3089   -0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4679    1.4316   -0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6932    0.8750   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1059   -0.8601   -2.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7060    0.8253   -2.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8055   -0.4863   -2.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3969   -1.1000   -0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502    1.7917   -1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4049    1.3408    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895   -0.1010    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9647    1.6156    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7632   -0.6898   -1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057    1.0699   -2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126   -0.1978   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081    0.9583   -0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6893   -0.8822    1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756   -2.0478   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051   -1.5718   -0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789   -2.0757    1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0041    0.8320    0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2656    0.2720    2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2987   -1.0107    2.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    0.7005    2.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0661    0.3388   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094    1.4671    0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0945   -1.3274   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4652    0.2480   -0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9996    0.8165    0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6374   -0.7292    1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4661   -2.0291   -0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7134   -0.9333    0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0402   -0.3631   -1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8014   -0.7665   -1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0353    1.4736   -1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8922    1.1656   -0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4593    1.7890   -0.9874 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  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
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 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 17 54  1  0
 17 55  1  0
 20 56  1  0
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 21 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
M  END


  Mrv0541 05061308332D          

 24 23  0  0  0  0            999 V2000
   -8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1499    4.6993    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
    5.4355    4.2868    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
    4.7210    4.6993    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
    4.0065    4.2868    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
    3.2921    4.6993    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  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  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  6  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 21 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  2  0  0  0  0
 24 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035567

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCC(=O)CC(=O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C22H42O2/c1-3-5-7-8-9-10-11-12-13-14-15-17-19-22(24)20-21(23)18-16-6-4-2/h3-20H2,1-2H3

> <INCHI_KEY>
JFNKGJXCTSFELO-UHFFFAOYSA-N

> <FORMULA>
C22H42O2

> <MOLECULAR_WEIGHT>
338.5677

> <EXACT_MASS>
338.318480588

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
45.202349945119025

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
docosane-6,8-dione

> <ALOGPS_LOGP>
7.88

> <JCHEM_LOGP>
8.397735446

> <ALOGPS_LOGS>
-6.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.8124873583184415

> <JCHEM_PKA_STRONGEST_BASIC>
-7.189171706427095

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
104.35879999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.27e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
docosane-6,8-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035567
     RDKit          3D
6,8-Docosanedione
 66 65  0  0  0  0  0  0  0  0999 V2000
   -6.8080   -0.0677    2.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5067   -0.9887    1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3327   -0.4130    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8206    0.4841   -1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7733    0.0869   -1.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4040   -0.2144   -1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7526    0.9781   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3713    0.6862   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274    0.2538   -1.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0674    0.0025   -0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152   -1.0591    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3820   -1.2626    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9081   -0.0064    1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3189   -0.2310    1.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826   -0.6217    0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2596   -1.7598    0.4395 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9879    0.4786    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3428    0.4281    0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6211    0.9217    1.9006 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4156   -0.2784    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.2499    0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7632   -0.9721   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9389   -0.3057   -1.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3675    1.1379   -1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1731    0.9767    1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9640   -0.3956    3.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6835   -0.0983    1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2673   -1.5569    1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8389   -1.7999    0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2328    0.0988    0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8420   -1.3089   -0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4679    1.4316   -0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6932    0.8750   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1059   -0.8601   -2.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7060    0.8253   -2.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8055   -0.4863   -2.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3969   -1.1000   -0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502    1.7917   -1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4049    1.3408    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895   -0.1010    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9647    1.6156    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7632   -0.6898   -1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057    1.0699   -2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126   -0.1978   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081    0.9583   -0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6893   -0.8822    1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756   -2.0478   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051   -1.5718   -0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789   -2.0757    1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0041    0.8320    0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2656    0.2720    2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2987   -1.0107    2.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    0.7005    2.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0661    0.3388   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094    1.4671    0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0945   -1.3274   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4652    0.2480   -0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9996    0.8165    0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6374   -0.7292    1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4661   -2.0291   -0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7134   -0.9333    0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0402   -0.3631   -1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8014   -0.7665   -1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0353    1.4736   -1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8922    1.1656   -0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4593    1.7890   -0.9874 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  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 17 54  1  0
 17 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  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     -16.527   8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.480   8.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -15.194   8.772   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.146   8.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.860   8.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.813   8.772   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.526   8.772   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -11.193   8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.859   8.772   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.525   8.002   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.192   8.772   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.858   8.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.524   8.772   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.191   8.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.857   8.772   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.479   8.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.523   8.002   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.145   8.772   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.811   8.772   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.478   8.772   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.812   8.002   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.144   8.002   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.812   6.462   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.144   6.462   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   16                                                       
CONECT    7    5    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   17                                                       
CONECT   16    6   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   21                                                       
CONECT   19   17   22                                                       
CONECT   20   21   22                                                       
CONECT   21   18   20   23                                                  
CONECT   22   19   20   24                                                  
CONECT   23   21                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0035567
HETATM    1  C1  UNL     1      -6.808  -0.068   2.005  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.507  -0.989   1.077  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.333  -0.413   0.013  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.821   0.484  -1.012  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.773   0.087  -1.958  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.404  -0.214  -1.459  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.753   0.978  -0.795  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.371   0.686  -0.266  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.427   0.254  -1.359  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.067   0.002  -0.761  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.015  -1.059   0.275  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.382  -1.263   0.803  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.908  -0.006   1.435  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.319  -0.231   1.996  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.183  -0.622   0.856  1.00  0.00           C  
HETATM   16  O1  UNL     1       3.260  -1.760   0.440  1.00  0.00           O  
HETATM   17  C16 UNL     1       3.988   0.479   0.211  1.00  0.00           C  
HETATM   18  C17 UNL     1       5.343   0.428   0.822  1.00  0.00           C  
HETATM   19  O2  UNL     1       5.621   0.922   1.901  1.00  0.00           O  
HETATM   20  C18 UNL     1       6.416  -0.278   0.045  1.00  0.00           C  
HETATM   21  C19 UNL     1       7.727  -0.250   0.775  1.00  0.00           C  
HETATM   22  C20 UNL     1       8.763  -0.972  -0.022  1.00  0.00           C  
HETATM   23  C21 UNL     1       8.939  -0.306  -1.363  1.00  0.00           C  
HETATM   24  C22 UNL     1       9.367   1.138  -1.098  1.00  0.00           C  
HETATM   25  H1  UNL     1      -7.173   0.977   1.952  1.00  0.00           H  
HETATM   26  H2  UNL     1      -6.964  -0.396   3.051  1.00  0.00           H  
HETATM   27  H3  UNL     1      -5.683  -0.098   1.883  1.00  0.00           H  
HETATM   28  H4  UNL     1      -8.267  -1.557   1.753  1.00  0.00           H  
HETATM   29  H5  UNL     1      -6.839  -1.800   0.761  1.00  0.00           H  
HETATM   30  H6  UNL     1      -9.233   0.099   0.498  1.00  0.00           H  
HETATM   31  H7  UNL     1      -8.842  -1.309  -0.504  1.00  0.00           H  
HETATM   32  H8  UNL     1      -7.468   1.432  -0.501  1.00  0.00           H  
HETATM   33  H9  UNL     1      -8.693   0.875  -1.650  1.00  0.00           H  
HETATM   34  H10 UNL     1      -7.106  -0.860  -2.508  1.00  0.00           H  
HETATM   35  H11 UNL     1      -6.706   0.825  -2.828  1.00  0.00           H  
HETATM   36  H12 UNL     1      -4.805  -0.486  -2.400  1.00  0.00           H  
HETATM   37  H13 UNL     1      -5.397  -1.100  -0.814  1.00  0.00           H  
HETATM   38  H14 UNL     1      -4.650   1.792  -1.569  1.00  0.00           H  
HETATM   39  H15 UNL     1      -5.405   1.341   0.002  1.00  0.00           H  
HETATM   40  H16 UNL     1      -3.389  -0.101   0.517  1.00  0.00           H  
HETATM   41  H17 UNL     1      -2.965   1.616   0.179  1.00  0.00           H  
HETATM   42  H18 UNL     1      -2.763  -0.690  -1.846  1.00  0.00           H  
HETATM   43  H19 UNL     1      -2.306   1.070  -2.108  1.00  0.00           H  
HETATM   44  H20 UNL     1      -0.313  -0.198  -1.562  1.00  0.00           H  
HETATM   45  H21 UNL     1      -0.708   0.958  -0.269  1.00  0.00           H  
HETATM   46  H22 UNL     1      -1.689  -0.882   1.147  1.00  0.00           H  
HETATM   47  H23 UNL     1      -1.376  -2.048  -0.137  1.00  0.00           H  
HETATM   48  H24 UNL     1       1.005  -1.572  -0.080  1.00  0.00           H  
HETATM   49  H25 UNL     1       0.379  -2.076   1.549  1.00  0.00           H  
HETATM   50  H26 UNL     1       1.004   0.832   0.699  1.00  0.00           H  
HETATM   51  H27 UNL     1       0.266   0.272   2.276  1.00  0.00           H  
HETATM   52  H28 UNL     1       2.299  -1.011   2.788  1.00  0.00           H  
HETATM   53  H29 UNL     1       2.672   0.701   2.469  1.00  0.00           H  
HETATM   54  H30 UNL     1       4.066   0.339  -0.872  1.00  0.00           H  
HETATM   55  H31 UNL     1       3.509   1.467   0.409  1.00  0.00           H  
HETATM   56  H32 UNL     1       6.094  -1.327  -0.111  1.00  0.00           H  
HETATM   57  H33 UNL     1       6.465   0.248  -0.923  1.00  0.00           H  
HETATM   58  H34 UNL     1       8.000   0.817   0.950  1.00  0.00           H  
HETATM   59  H35 UNL     1       7.637  -0.729   1.786  1.00  0.00           H  
HETATM   60  H36 UNL     1       8.466  -2.029  -0.184  1.00  0.00           H  
HETATM   61  H37 UNL     1       9.713  -0.933   0.554  1.00  0.00           H  
HETATM   62  H38 UNL     1       8.040  -0.363  -1.984  1.00  0.00           H  
HETATM   63  H39 UNL     1       9.801  -0.767  -1.912  1.00  0.00           H  
HETATM   64  H40 UNL     1      10.035   1.474  -1.902  1.00  0.00           H  
HETATM   65  H41 UNL     1       9.892   1.166  -0.131  1.00  0.00           H  
HETATM   66  H42 UNL     1       8.459   1.789  -0.987  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8   38   39
CONECT    8    9   40   41
CONECT    9   10   42   43
CONECT   10   11   44   45
CONECT   11   12   46   47
CONECT   12   13   48   49
CONECT   13   14   50   51
CONECT   14   15   52   53
CONECT   15   16   16   17
CONECT   17   18   54   55
CONECT   18   19   19   20
CONECT   20   21   56   57
CONECT   21   22   58   59
CONECT   22   23   60   61
CONECT   23   24   62   63
CONECT   24   64   65   66
END

HMDB0035567
     RDKit          3D
6,8-Docosanedione
 66 65  0  0  0  0  0  0  0  0999 V2000
   -6.8080   -0.0677    2.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5067   -0.9887    1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3327   -0.4130    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8206    0.4841   -1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7733    0.0869   -1.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4040   -0.2144   -1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7526    0.9781   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3713    0.6862   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274    0.2538   -1.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0674    0.0025   -0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152   -1.0591    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3820   -1.2626    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9081   -0.0064    1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3189   -0.2310    1.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826   -0.6217    0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2596   -1.7598    0.4395 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9879    0.4786    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3428    0.4281    0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6211    0.9217    1.9006 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4156   -0.2784    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.2499    0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7632   -0.9721   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9389   -0.3057   -1.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3675    1.1379   -1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1731    0.9767    1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9640   -0.3956    3.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6835   -0.0983    1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2673   -1.5569    1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8389   -1.7999    0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2328    0.0988    0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8420   -1.3089   -0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4679    1.4316   -0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6932    0.8750   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1059   -0.8601   -2.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7060    0.8253   -2.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8055   -0.4863   -2.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3969   -1.1000   -0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502    1.7917   -1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4049    1.3408    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895   -0.1010    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9647    1.6156    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7632   -0.6898   -1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057    1.0699   -2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126   -0.1978   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081    0.9583   -0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6893   -0.8822    1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756   -2.0478   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051   -1.5718   -0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789   -2.0757    1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0041    0.8320    0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2656    0.2720    2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2987   -1.0107    2.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    0.7005    2.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0661    0.3388   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094    1.4671    0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0945   -1.3274   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4652    0.2480   -0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9996    0.8165    0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6374   -0.7292    1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4661   -2.0291   -0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7134   -0.9333    0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0402   -0.3631   -1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8014   -0.7665   -1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0353    1.4736   -1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8922    1.1656   -0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4593    1.7890   -0.9874 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  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 17 54  1  0
 17 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₄₂O₂

Average Molecular Weight

338.5677

Monoisotopic Molecular Weight

338.318480588

IUPAC Name

docosane-6,8-dione

Traditional Name

docosane-6,8-dione

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC(=O)CC(=O)CCCCC

InChI Identifier

InChI=1S/C22H42O2/c1-3-5-7-8-9-10-11-12-13-14-15-17-19-22(24)20-21(23)18-16-6-4-2/h3-20H2,1-2H3

InChI Key

JFNKGJXCTSFELO-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

Cellular substructure

Membrane (HMDB: HMDB0035567)
Cell membrane (HMDB: HMDB0035567)

Source

Exogenous

Exogenous (HMDB: HMDB0035567)

Food

Food (HMDB: HMDB0035567)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035567)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.3e-05 g/L	ALOGPS
logP	7.88	ALOGPS
logP	8.4	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	7.81	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	19	ChemAxon
Refractivity	104.36 m³·mol⁻¹	ChemAxon
Polarizability	45.2 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]+	193.001	30932474
DeepCCS	[M-H]-	190.451	30932474
DeepCCS	[M-2H]-	223.654	30932474
DeepCCS	[M+Na]+	199.344	30932474
AllCCS	[M+H]+	201.8	32859911
AllCCS	[M+H-H2O]+	199.2	32859911
AllCCS	[M+NH4]+	204.2	32859911
AllCCS	[M+Na]+	204.8	32859911
AllCCS	[M-H]-	192.7	32859911
AllCCS	[M+Na-2H]-	194.7	32859911
AllCCS	[M+HCOO]-	197.1	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.	12.01 minutes	32390414
Predicted by Siyang on May 30, 2022	29.1006 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.34 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3519.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	873.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	329.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	462.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	684.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1281.6 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	1155.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	92.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2743.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	744.0 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	2342.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	906.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	634.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	717.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	706.1 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	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6,8-Docosanedione	CCCCCCCCCCCCCCC(=O)CC(=O)CCCCC	2995.3	Standard polar	33892256
6,8-Docosanedione	CCCCCCCCCCCCCCC(=O)CC(=O)CCCCC	2443.0	Standard non polar	33892256
6,8-Docosanedione	CCCCCCCCCCCCCCC(=O)CC(=O)CCCCC	2467.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6,8-Docosanedione,1TMS,isomer #1	CCCCCCCCCCCCCCC(=CC(=O)CCCCC)O[Si](C)(C)C	2611.7	Semi standard non polar	33892256
6,8-Docosanedione,1TMS,isomer #1	CCCCCCCCCCCCCCC(=CC(=O)CCCCC)O[Si](C)(C)C	2549.3	Standard non polar	33892256
6,8-Docosanedione,1TMS,isomer #2	CCCCCCCCCCCCCC=C(CC(=O)CCCCC)O[Si](C)(C)C	2598.3	Semi standard non polar	33892256
6,8-Docosanedione,1TMS,isomer #2	CCCCCCCCCCCCCC=C(CC(=O)CCCCC)O[Si](C)(C)C	2583.9	Standard non polar	33892256
6,8-Docosanedione,1TMS,isomer #3	CCCCC=C(CC(=O)CCCCCCCCCCCCCC)O[Si](C)(C)C	2604.2	Semi standard non polar	33892256
6,8-Docosanedione,1TMS,isomer #3	CCCCC=C(CC(=O)CCCCCCCCCCCCCC)O[Si](C)(C)C	2588.8	Standard non polar	33892256
6,8-Docosanedione,1TMS,isomer #4	CCCCCCCCCCCCCCC(=O)C=C(CCCCC)O[Si](C)(C)C	2616.4	Semi standard non polar	33892256
6,8-Docosanedione,1TMS,isomer #4	CCCCCCCCCCCCCCC(=O)C=C(CCCCC)O[Si](C)(C)C	2552.4	Standard non polar	33892256
6,8-Docosanedione,2TMS,isomer #1	CCCCC=C(C=C(CCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	2721.9	Semi standard non polar	33892256
6,8-Docosanedione,2TMS,isomer #1	CCCCC=C(C=C(CCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	2669.5	Standard non polar	33892256
6,8-Docosanedione,2TMS,isomer #2	CCCCC=C(CC(=CCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	2710.6	Semi standard non polar	33892256
6,8-Docosanedione,2TMS,isomer #2	CCCCC=C(CC(=CCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	2671.4	Standard non polar	33892256
6,8-Docosanedione,2TMS,isomer #3	CCCCCCCCCCCCCC=C(C=C(CCCCC)O[Si](C)(C)C)O[Si](C)(C)C	2718.3	Semi standard non polar	33892256
6,8-Docosanedione,2TMS,isomer #3	CCCCCCCCCCCCCC=C(C=C(CCCCC)O[Si](C)(C)C)O[Si](C)(C)C	2665.2	Standard non polar	33892256
6,8-Docosanedione,1TBDMS,isomer #1	CCCCCCCCCCCCCCC(=CC(=O)CCCCC)O[Si](C)(C)C(C)(C)C	2882.9	Semi standard non polar	33892256
6,8-Docosanedione,1TBDMS,isomer #1	CCCCCCCCCCCCCCC(=CC(=O)CCCCC)O[Si](C)(C)C(C)(C)C	2702.8	Standard non polar	33892256
6,8-Docosanedione,1TBDMS,isomer #2	CCCCCCCCCCCCCC=C(CC(=O)CCCCC)O[Si](C)(C)C(C)(C)C	2844.8	Semi standard non polar	33892256
6,8-Docosanedione,1TBDMS,isomer #2	CCCCCCCCCCCCCC=C(CC(=O)CCCCC)O[Si](C)(C)C(C)(C)C	2713.3	Standard non polar	33892256
6,8-Docosanedione,1TBDMS,isomer #3	CCCCC=C(CC(=O)CCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	2853.3	Semi standard non polar	33892256
6,8-Docosanedione,1TBDMS,isomer #3	CCCCC=C(CC(=O)CCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	2719.1	Standard non polar	33892256
6,8-Docosanedione,1TBDMS,isomer #4	CCCCCCCCCCCCCCC(=O)C=C(CCCCC)O[Si](C)(C)C(C)(C)C	2880.4	Semi standard non polar	33892256
6,8-Docosanedione,1TBDMS,isomer #4	CCCCCCCCCCCCCCC(=O)C=C(CCCCC)O[Si](C)(C)C(C)(C)C	2703.6	Standard non polar	33892256
6,8-Docosanedione,2TBDMS,isomer #1	CCCCC=C(C=C(CCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3251.6	Semi standard non polar	33892256
6,8-Docosanedione,2TBDMS,isomer #1	CCCCC=C(C=C(CCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2981.6	Standard non polar	33892256
6,8-Docosanedione,2TBDMS,isomer #2	CCCCC=C(CC(=CCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3189.1	Semi standard non polar	33892256
6,8-Docosanedione,2TBDMS,isomer #2	CCCCC=C(CC(=CCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2990.3	Standard non polar	33892256
6,8-Docosanedione,2TBDMS,isomer #3	CCCCCCCCCCCCCC=C(C=C(CCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3242.0	Semi standard non polar	33892256
6,8-Docosanedione,2TBDMS,isomer #3	CCCCCCCCCCCCCC=C(C=C(CCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2977.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6,8-Docosanedione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0007-6950000000-ac4e0b5a57047833f2d4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,8-Docosanedione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,8-Docosanedione 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 - 6,8-Docosanedione 10V, Positive-QTOF	splash10-000i-1129000000-a1d2f6a2feda41f4990e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Docosanedione 20V, Positive-QTOF	splash10-000t-9662000000-7840f645204383e896eb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Docosanedione 40V, Positive-QTOF	splash10-0005-9550000000-5c6f160f5318029424dc	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Docosanedione 10V, Negative-QTOF	splash10-000i-0119000000-8a54d4873fb7b7953f1b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Docosanedione 20V, Negative-QTOF	splash10-000i-4798000000-85e24a90b5b30d62a258	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Docosanedione 40V, Negative-QTOF	splash10-0a4j-9430000000-0e767aa8ec13b29e833e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Docosanedione 10V, Negative-QTOF	splash10-000i-0009000000-32ebe18a3acaf9faae3d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Docosanedione 20V, Negative-QTOF	splash10-000i-2319000000-b6031e39d3f82e4ad798	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Docosanedione 40V, Negative-QTOF	splash10-0cdm-9330000000-41c900c4c34319c7c076	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Docosanedione 10V, Positive-QTOF	splash10-0079-3009000000-bf0ff83ced38b3920f0f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Docosanedione 20V, Positive-QTOF	splash10-0fk9-9316000000-7142f8843bbbcf8692b8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Docosanedione 40V, Positive-QTOF	splash10-0aov-9100000000-71ab09028986cce0b0ba	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

FDB014259

KNApSAcK ID

Not Available

Chemspider ID

30777128

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91701184

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 6,8-Docosanedione (HMDB0035567)

MOL for HMDB0035567 (6,8-Docosanedione)

3D MOL for HMDB0035567 (6,8-Docosanedione)

3D SDF for HMDB0035567 (6,8-Docosanedione)

3D-SDF for HMDB0035567 (6,8-Docosanedione)

PDB for HMDB0035567 (6,8-Docosanedione)

3D PDB for HMDB0035567 (6,8-Docosanedione)

SMILES for HMDB0035567 (6,8-Docosanedione)

INCHI for HMDB0035567 (6,8-Docosanedione)

Structure for HMDB0035567 (6,8-Docosanedione)

3D Structure for HMDB0035567 (6,8-Docosanedione)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra