Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:34:49 UTC

Update Date

2022-03-07 02:54:33 UTC

HMDB ID

HMDB0035572

Secondary Accession Numbers

HMDB35572

Metabolite Identification

Common Name

6,8-Icosanedione

Description

6,8-Icosanedione, also known as eicosane-6,8-dione, 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. 6,8-Icosanedione has been detected, but not quantified in, fats and oils. This could make 6,8-icosanedione a potential biomarker for the consumption of these foods. 6,8-Icosanedione is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 6,8-Icosanedione.

Structure

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

HMDB0035572
     RDKit          3D
6,8-Icosanedione
 60 59  0  0  0  0  0  0  0  0999 V2000
    7.7928    2.0289   -0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6548    2.0455    0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691    1.0398    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1780   -0.3199    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2142   -1.4319   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087   -1.2592   -1.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698   -2.3386   -1.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4792   -2.5545   -1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5445   -1.4005   -0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039   -1.8718    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   -0.8000    0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314   -0.3021   -1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2518    0.7233   -0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468    1.5191   -1.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8866    0.8610    0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2334    0.1800    0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037   -0.8166    1.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2484    0.8193   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5446    0.0899   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1710    0.0270    1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4386    1.4269    1.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3767    2.1513    0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3817    1.0941   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4484    2.1594   -1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    2.8670   -0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0969    1.7264    1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2638    3.0700    0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549    1.0610    1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0725    1.3172   -0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7448   -0.5388    1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9566   -0.3357   -0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7033   -2.4179    0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959   -1.4196    0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643   -0.2433   -1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4378   -1.2500   -2.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2632   -3.3012   -1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214   -2.2325   -2.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8844   -3.3827   -1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773   -2.9441   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888   -0.5234   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875   -1.0305   -1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341   -2.7352   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7796   -2.1880    0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4587   -1.3255    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292    0.0065    0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7136   -1.1427   -1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4804    0.1516   -1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1454    1.9369    0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243    0.4097    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3434    1.9100   -0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8712    0.7313   -1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3439   -0.9686   -0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2890    0.5047   -0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1619   -0.4504    0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6200   -0.5613    1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9754    1.3080    2.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4824    1.9565    1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8224    2.3396   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6883    3.0818    1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2636    1.5430    0.4881 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  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 15 48  1  0
 15 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
M  END


  Mrv0541 05061308342D          

 22 21  0  0  0  0            999 V2000
   -7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    2.7474    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  6  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  2  0  0  0  0
 22 20  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035572

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H38O2/c1-3-5-7-8-9-10-11-12-13-15-17-20(22)18-19(21)16-14-6-4-2/h3-18H2,1-2H3

> <INCHI_KEY>
RPQVHNSWIOVYEA-UHFFFAOYSA-N

> <FORMULA>
C20H38O2

> <MOLECULAR_WEIGHT>
310.5145

> <EXACT_MASS>
310.28718046

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
40.93456859011157

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
icosane-6,8-dione

> <ALOGPS_LOGP>
7.07

> <JCHEM_LOGP>
7.508598116

> <ALOGPS_LOGS>
-6.35

> <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>
95.15679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
icosane-6,8-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035572
     RDKit          3D
6,8-Icosanedione
 60 59  0  0  0  0  0  0  0  0999 V2000
    7.7928    2.0289   -0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6548    2.0455    0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691    1.0398    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1780   -0.3199    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2142   -1.4319   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087   -1.2592   -1.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698   -2.3386   -1.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4792   -2.5545   -1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5445   -1.4005   -0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039   -1.8718    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   -0.8000    0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314   -0.3021   -1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2518    0.7233   -0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468    1.5191   -1.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8866    0.8610    0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2334    0.1800    0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037   -0.8166    1.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2484    0.8193   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5446    0.0899   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1710    0.0270    1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4386    1.4269    1.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3767    2.1513    0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3817    1.0941   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4484    2.1594   -1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    2.8670   -0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0969    1.7264    1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2638    3.0700    0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549    1.0610    1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0725    1.3172   -0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7448   -0.5388    1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9566   -0.3357   -0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7033   -2.4179    0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959   -1.4196    0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643   -0.2433   -1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4378   -1.2500   -2.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2632   -3.3012   -1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214   -2.2325   -2.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8844   -3.3827   -1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773   -2.9441   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888   -0.5234   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875   -1.0305   -1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341   -2.7352   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7796   -2.1880    0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4587   -1.3255    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292    0.0065    0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7136   -1.1427   -1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4804    0.1516   -1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1454    1.9369    0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243    0.4097    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3434    1.9100   -0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8712    0.7313   -1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3439   -0.9686   -0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2890    0.5047   -0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1619   -0.4504    0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6200   -0.5613    1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9754    1.3080    2.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4824    1.9565    1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8224    2.3396   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6883    3.0818    1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2636    1.5430    0.4881 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  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 15 48  1  0
 15 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 22 60  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     -14.217   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.123   7.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.884   7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.789   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.550   6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.455   7.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.216   7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.883   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.549   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.215   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.882   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.548   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.214   7.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.122   6.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.881   6.668   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.788   7.438   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.453   7.438   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.121   7.438   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.454   6.668   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.787   6.668   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.454   5.128   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.787   5.128   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   14                                                       
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   15                                                       
CONECT   14    6   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   19                                                       
CONECT   17   15   20                                                       
CONECT   18   19   20                                                       
CONECT   19   16   18   21                                                  
CONECT   20   17   18   22                                                  
CONECT   21   19                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0035572
HETATM    1  C1  UNL     1       7.793   2.029  -0.396  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.655   2.046   0.608  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.569   1.040   0.246  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.178  -0.320   0.235  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.214  -1.432  -0.111  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.609  -1.259  -1.464  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.670  -2.339  -1.867  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.479  -2.555  -1.017  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.545  -1.400  -0.867  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.404  -1.872   0.007  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.641  -0.800   0.249  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.231  -0.302  -1.037  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.252   0.723  -0.765  1.00  0.00           C  
HETATM   14  O1  UNL     1      -2.647   1.519  -1.607  1.00  0.00           O  
HETATM   15  C14 UNL     1      -2.887   0.861   0.576  1.00  0.00           C  
HETATM   16  C15 UNL     1      -4.233   0.180   0.526  1.00  0.00           C  
HETATM   17  O2  UNL     1      -4.404  -0.817   1.156  1.00  0.00           O  
HETATM   18  C16 UNL     1      -5.248   0.819  -0.321  1.00  0.00           C  
HETATM   19  C17 UNL     1      -6.545   0.090  -0.281  1.00  0.00           C  
HETATM   20  C18 UNL     1      -7.171   0.027   1.091  1.00  0.00           C  
HETATM   21  C19 UNL     1      -7.439   1.427   1.622  1.00  0.00           C  
HETATM   22  C20 UNL     1      -8.377   2.151   0.673  1.00  0.00           C  
HETATM   23  H1  UNL     1       8.382   1.094  -0.331  1.00  0.00           H  
HETATM   24  H2  UNL     1       7.448   2.159  -1.433  1.00  0.00           H  
HETATM   25  H3  UNL     1       8.483   2.867  -0.185  1.00  0.00           H  
HETATM   26  H4  UNL     1       7.097   1.726   1.579  1.00  0.00           H  
HETATM   27  H5  UNL     1       6.264   3.070   0.750  1.00  0.00           H  
HETATM   28  H6  UNL     1       4.855   1.061   1.121  1.00  0.00           H  
HETATM   29  H7  UNL     1       5.072   1.317  -0.687  1.00  0.00           H  
HETATM   30  H8  UNL     1       6.745  -0.539   1.163  1.00  0.00           H  
HETATM   31  H9  UNL     1       6.957  -0.336  -0.577  1.00  0.00           H  
HETATM   32  H10 UNL     1       5.703  -2.418   0.020  1.00  0.00           H  
HETATM   33  H11 UNL     1       4.396  -1.420   0.671  1.00  0.00           H  
HETATM   34  H12 UNL     1       4.164  -0.243  -1.529  1.00  0.00           H  
HETATM   35  H13 UNL     1       5.438  -1.250  -2.216  1.00  0.00           H  
HETATM   36  H14 UNL     1       4.263  -3.301  -1.826  1.00  0.00           H  
HETATM   37  H15 UNL     1       3.421  -2.233  -2.948  1.00  0.00           H  
HETATM   38  H16 UNL     1       1.884  -3.383  -1.505  1.00  0.00           H  
HETATM   39  H17 UNL     1       2.777  -2.944  -0.035  1.00  0.00           H  
HETATM   40  H18 UNL     1       1.989  -0.523  -0.361  1.00  0.00           H  
HETATM   41  H19 UNL     1       1.188  -1.031  -1.850  1.00  0.00           H  
HETATM   42  H20 UNL     1      -0.134  -2.735  -0.434  1.00  0.00           H  
HETATM   43  H21 UNL     1       0.780  -2.188   0.997  1.00  0.00           H  
HETATM   44  H22 UNL     1      -1.459  -1.326   0.806  1.00  0.00           H  
HETATM   45  H23 UNL     1      -0.229   0.006   0.860  1.00  0.00           H  
HETATM   46  H24 UNL     1      -1.714  -1.143  -1.608  1.00  0.00           H  
HETATM   47  H25 UNL     1      -0.480   0.152  -1.714  1.00  0.00           H  
HETATM   48  H26 UNL     1      -3.145   1.937   0.777  1.00  0.00           H  
HETATM   49  H27 UNL     1      -2.324   0.410   1.390  1.00  0.00           H  
HETATM   50  H28 UNL     1      -5.343   1.910  -0.132  1.00  0.00           H  
HETATM   51  H29 UNL     1      -4.871   0.731  -1.383  1.00  0.00           H  
HETATM   52  H30 UNL     1      -6.344  -0.969  -0.578  1.00  0.00           H  
HETATM   53  H31 UNL     1      -7.289   0.505  -0.984  1.00  0.00           H  
HETATM   54  H32 UNL     1      -8.162  -0.450   0.965  1.00  0.00           H  
HETATM   55  H33 UNL     1      -6.620  -0.561   1.822  1.00  0.00           H  
HETATM   56  H34 UNL     1      -7.975   1.308   2.583  1.00  0.00           H  
HETATM   57  H35 UNL     1      -6.482   1.957   1.713  1.00  0.00           H  
HETATM   58  H36 UNL     1      -7.822   2.340  -0.278  1.00  0.00           H  
HETATM   59  H37 UNL     1      -8.688   3.082   1.165  1.00  0.00           H  
HETATM   60  H38 UNL     1      -9.264   1.543   0.488  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   10   40   41
CONECT   10   11   42   43
CONECT   11   12   44   45
CONECT   12   13   46   47
CONECT   13   14   14   15
CONECT   15   16   48   49
CONECT   16   17   17   18
CONECT   18   19   50   51
CONECT   19   20   52   53
CONECT   20   21   54   55
CONECT   21   22   56   57
CONECT   22   58   59   60
END

HMDB0035572
     RDKit          3D
6,8-Icosanedione
 60 59  0  0  0  0  0  0  0  0999 V2000
    7.7928    2.0289   -0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6548    2.0455    0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691    1.0398    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1780   -0.3199    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2142   -1.4319   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087   -1.2592   -1.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698   -2.3386   -1.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4792   -2.5545   -1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5445   -1.4005   -0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039   -1.8718    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   -0.8000    0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314   -0.3021   -1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2518    0.7233   -0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468    1.5191   -1.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8866    0.8610    0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2334    0.1800    0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037   -0.8166    1.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2484    0.8193   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5446    0.0899   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1710    0.0270    1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4386    1.4269    1.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3767    2.1513    0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3817    1.0941   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4484    2.1594   -1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    2.8670   -0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0969    1.7264    1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2638    3.0700    0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549    1.0610    1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0725    1.3172   -0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7448   -0.5388    1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9566   -0.3357   -0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7033   -2.4179    0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959   -1.4196    0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643   -0.2433   -1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4378   -1.2500   -2.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2632   -3.3012   -1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214   -2.2325   -2.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8844   -3.3827   -1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773   -2.9441   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888   -0.5234   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875   -1.0305   -1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341   -2.7352   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7796   -2.1880    0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4587   -1.3255    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292    0.0065    0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7136   -1.1427   -1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4804    0.1516   -1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1454    1.9369    0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243    0.4097    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3434    1.9100   -0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8712    0.7313   -1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3439   -0.9686   -0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2890    0.5047   -0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1619   -0.4504    0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6200   -0.5613    1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9754    1.3080    2.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4824    1.9565    1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8224    2.3396   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6883    3.0818    1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2636    1.5430    0.4881 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  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 15 48  1  0
 15 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6,8-Eicosanedione	ChEBI
Eicosane-6,8-dione	ChEBI

Chemical Formula

C₂₀H₃₈O₂

Average Molecular Weight

310.5145

Monoisotopic Molecular Weight

310.28718046

IUPAC Name

icosane-6,8-dione

Traditional Name

icosane-6,8-dione

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC(=O)CC(=O)CCCCC

InChI Identifier

InChI=1S/C20H38O2/c1-3-5-7-8-9-10-11-12-13-15-17-20(22)18-19(21)16-14-6-4-2/h3-18H2,1-2H3

InChI Key

RPQVHNSWIOVYEA-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: HMDB0035572)

Cellular substructure

Membrane (HMDB: HMDB0035572)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035572)

Source

Exogenous

Food

Food (HMDB: HMDB0035572)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Not Available

Nutrient (HMDB: HMDB0035572)

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	0.00014 g/L	ALOGPS
logP	7.07	ALOGPS
logP	7.51	ChemAxon
logS	-6.4	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	17	ChemAxon
Refractivity	95.16 m³·mol⁻¹	ChemAxon
Polarizability	40.93 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]+	185.083	30932474
DeepCCS	[M-H]-	182.64	30932474
DeepCCS	[M-2H]-	216.033	30932474
DeepCCS	[M+Na]+	191.426	30932474
AllCCS	[M+H]+	192.1	32859911
AllCCS	[M+H-H2O]+	189.4	32859911
AllCCS	[M+NH4]+	194.7	32859911
AllCCS	[M+Na]+	195.4	32859911
AllCCS	[M-H]-	186.2	32859911
AllCCS	[M+Na-2H]-	187.9	32859911
AllCCS	[M+HCOO]-	189.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6,8-Icosanedione	CCCCCCCCCCCCC(=O)CC(=O)CCCCC	2788.5	Standard polar	33892256
6,8-Icosanedione	CCCCCCCCCCCCC(=O)CC(=O)CCCCC	2232.7	Standard non polar	33892256
6,8-Icosanedione	CCCCCCCCCCCCC(=O)CC(=O)CCCCC	2257.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6,8-Icosanedione,1TMS,isomer #1	CCCCCCCCCCCCC(=CC(=O)CCCCC)O[Si](C)(C)C	2409.0	Semi standard non polar	33892256
6,8-Icosanedione,1TMS,isomer #1	CCCCCCCCCCCCC(=CC(=O)CCCCC)O[Si](C)(C)C	2359.1	Standard non polar	33892256
6,8-Icosanedione,1TMS,isomer #2	CCCCCCCCCCCC=C(CC(=O)CCCCC)O[Si](C)(C)C	2392.0	Semi standard non polar	33892256
6,8-Icosanedione,1TMS,isomer #2	CCCCCCCCCCCC=C(CC(=O)CCCCC)O[Si](C)(C)C	2392.7	Standard non polar	33892256
6,8-Icosanedione,1TMS,isomer #3	CCCCC=C(CC(=O)CCCCCCCCCCCC)O[Si](C)(C)C	2398.0	Semi standard non polar	33892256
6,8-Icosanedione,1TMS,isomer #3	CCCCC=C(CC(=O)CCCCCCCCCCCC)O[Si](C)(C)C	2397.0	Standard non polar	33892256
6,8-Icosanedione,1TMS,isomer #4	CCCCCCCCCCCCC(=O)C=C(CCCCC)O[Si](C)(C)C	2414.5	Semi standard non polar	33892256
6,8-Icosanedione,1TMS,isomer #4	CCCCCCCCCCCCC(=O)C=C(CCCCC)O[Si](C)(C)C	2361.9	Standard non polar	33892256
6,8-Icosanedione,2TMS,isomer #1	CCCCC=C(C=C(CCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	2528.5	Semi standard non polar	33892256
6,8-Icosanedione,2TMS,isomer #1	CCCCC=C(C=C(CCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	2492.7	Standard non polar	33892256
6,8-Icosanedione,2TMS,isomer #2	CCCCC=C(CC(=CCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	2515.1	Semi standard non polar	33892256
6,8-Icosanedione,2TMS,isomer #2	CCCCC=C(CC(=CCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	2494.7	Standard non polar	33892256
6,8-Icosanedione,2TMS,isomer #3	CCCCCCCCCCCC=C(C=C(CCCCC)O[Si](C)(C)C)O[Si](C)(C)C	2524.1	Semi standard non polar	33892256
6,8-Icosanedione,2TMS,isomer #3	CCCCCCCCCCCC=C(C=C(CCCCC)O[Si](C)(C)C)O[Si](C)(C)C	2488.5	Standard non polar	33892256
6,8-Icosanedione,1TBDMS,isomer #1	CCCCCCCCCCCCC(=CC(=O)CCCCC)O[Si](C)(C)C(C)(C)C	2671.3	Semi standard non polar	33892256
6,8-Icosanedione,1TBDMS,isomer #1	CCCCCCCCCCCCC(=CC(=O)CCCCC)O[Si](C)(C)C(C)(C)C	2521.4	Standard non polar	33892256
6,8-Icosanedione,1TBDMS,isomer #2	CCCCCCCCCCCC=C(CC(=O)CCCCC)O[Si](C)(C)C(C)(C)C	2633.1	Semi standard non polar	33892256
6,8-Icosanedione,1TBDMS,isomer #2	CCCCCCCCCCCC=C(CC(=O)CCCCC)O[Si](C)(C)C(C)(C)C	2532.1	Standard non polar	33892256
6,8-Icosanedione,1TBDMS,isomer #3	CCCCC=C(CC(=O)CCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	2642.9	Semi standard non polar	33892256
6,8-Icosanedione,1TBDMS,isomer #3	CCCCC=C(CC(=O)CCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	2538.0	Standard non polar	33892256
6,8-Icosanedione,1TBDMS,isomer #4	CCCCCCCCCCCCC(=O)C=C(CCCCC)O[Si](C)(C)C(C)(C)C	2671.3	Semi standard non polar	33892256
6,8-Icosanedione,1TBDMS,isomer #4	CCCCCCCCCCCCC(=O)C=C(CCCCC)O[Si](C)(C)C(C)(C)C	2521.7	Standard non polar	33892256
6,8-Icosanedione,2TBDMS,isomer #1	CCCCC=C(C=C(CCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3044.3	Semi standard non polar	33892256
6,8-Icosanedione,2TBDMS,isomer #1	CCCCC=C(C=C(CCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2813.0	Standard non polar	33892256
6,8-Icosanedione,2TBDMS,isomer #2	CCCCC=C(CC(=CCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2984.6	Semi standard non polar	33892256
6,8-Icosanedione,2TBDMS,isomer #2	CCCCC=C(CC(=CCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2828.0	Standard non polar	33892256
6,8-Icosanedione,2TBDMS,isomer #3	CCCCCCCCCCCC=C(C=C(CCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3035.7	Semi standard non polar	33892256
6,8-Icosanedione,2TBDMS,isomer #3	CCCCCCCCCCCC=C(C=C(CCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2808.0	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-Icosanedione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0007-6940000000-623668018a7ed384c607	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,8-Icosanedione 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-Icosanedione 10V, Positive-QTOF	splash10-03di-2359000000-882fef2655d9031027f4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Icosanedione 20V, Positive-QTOF	splash10-0002-9721000000-4ba798b8417791a0fab2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Icosanedione 40V, Positive-QTOF	splash10-052g-9310000000-e2845e5b472cdcf34757	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Icosanedione 10V, Negative-QTOF	splash10-0a4i-0119000000-df5156bdeee07cab50d8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Icosanedione 20V, Negative-QTOF	splash10-0bta-4966000000-18633fd434f715d8f3e9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Icosanedione 40V, Negative-QTOF	splash10-0a4i-9430000000-966fbc4ff179a710a1be	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Icosanedione 10V, Negative-QTOF	splash10-0a4i-0049000000-11dc3faf175d6373b2f6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Icosanedione 20V, Negative-QTOF	splash10-0a4l-3579000000-bbd76f123bf39ee91fdb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Icosanedione 40V, Negative-QTOF	splash10-0btm-9330000000-8ceca2aabdec83fe24cc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Icosanedione 10V, Positive-QTOF	splash10-03dl-5079000000-54473ac026bb6be361ac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Icosanedione 20V, Positive-QTOF	splash10-01xy-9551000000-8d40e5b385180d24066b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Icosanedione 40V, Positive-QTOF	splash10-0a4m-9000000000-98c8d358b7b59a90383c	2021-09-22	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

FDB014264

KNApSAcK ID

Not Available

Chemspider ID

30777133

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91701185

PDB ID

Not Available

ChEBI ID

134474

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-Icosanedione (HMDB0035572)

MOL for HMDB0035572 (6,8-Icosanedione)

3D MOL for HMDB0035572 (6,8-Icosanedione)

3D SDF for HMDB0035572 (6,8-Icosanedione)

3D-SDF for HMDB0035572 (6,8-Icosanedione)

PDB for HMDB0035572 (6,8-Icosanedione)

3D PDB for HMDB0035572 (6,8-Icosanedione)

SMILES for HMDB0035572 (6,8-Icosanedione)

INCHI for HMDB0035572 (6,8-Icosanedione)

Structure for HMDB0035572 (6,8-Icosanedione)

3D Structure for HMDB0035572 (6,8-Icosanedione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra