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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:33:59 UTC

Update Date

2022-03-07 02:54:33 UTC

HMDB ID

HMDB0035557

Secondary Accession Numbers

HMDB35557

Metabolite Identification

Common Name

6,8-Pentacosanedione

Description

6,8-Pentacosanedione 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-Pentacosanedione has been detected, but not quantified in, fats and oils. This could make 6,8-pentacosanedione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6,8-Pentacosanedione.

Structure

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


  Mrv0541 05061308332D          

 27 26  0  0  0  0            999 V2000
  -10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7566    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0421    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3276    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3263    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    4.8908    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 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  6  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 24 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  2  0  0  0  0
 27 25  2  0  0  0  0
M  END

HMDB0035557
     RDKit          3D
6,8-Pentacosanedione
 75 74  0  0  0  0  0  0  0  0999 V2000
   10.0664   -0.8063   -1.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7488   -0.7222   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0610    0.5624    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7483    0.7772   -0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7516   -0.2861   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4345   -0.0372   -1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    1.2728   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5316    1.4751   -1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5601    0.3793   -1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3152    0.3649    0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008   -0.7038    0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783   -0.6148    2.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058   -1.5675    2.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1923   -1.2882    2.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983    0.1140    2.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9773    0.3999    2.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220    0.2021    0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3776    0.5034    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2727    0.9481    0.8061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5918    0.2395   -1.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9763    0.7078   -1.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1565    1.7638   -2.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1867   -0.1237   -1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3962    0.6065   -1.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7166   -0.0129   -1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1322   -0.2906   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3109   -1.2516    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7153   -1.6798   -1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6000    0.1281   -2.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1543   -0.8860   -2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2185   -1.6209    0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7439   -0.7035    0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7504    1.3829   -0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0154    0.6745    1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8837    0.8421   -1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3357    1.7332   -0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0866   -1.3041   -0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450   -0.3966    0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240   -0.0953   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -0.8421   -0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5120    2.1332   -1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7013    1.4287    0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050    1.4959   -2.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709    2.4663   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947    0.5893   -1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8893   -0.6152   -1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2931    0.1379    0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871    1.3758    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729   -1.6910    0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3798   -0.5108    0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1945   -0.9074    2.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587    0.4075    2.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325   -2.6203    2.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -1.4110    3.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362   -1.9852    2.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091   -1.4779    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9328    0.8781    2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038    0.2938    3.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7454   -0.1824    2.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1804    1.4775    2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2830    0.8889    0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774   -0.8216    0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4820   -0.8364   -1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8345    0.7994   -1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1020   -0.2355   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0837   -1.1181   -1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3315    1.6450   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2968    0.7712   -2.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4857    0.7135   -1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7848   -0.9407   -2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1845   -0.7145   -0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2781    0.6832    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7073   -0.7061    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6844   -1.9400    0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9750   -1.9409    1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 20 63  1  0
 20 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 27 75  1  0
M  END


  Mrv0541 05061308332D          

 27 26  0  0  0  0            999 V2000
  -10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7566    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0421    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3276    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3263    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    4.8908    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 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  6  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 24 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  2  0  0  0  0
 27 25  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035557

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H48O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-22-25(27)23-24(26)21-19-6-4-2/h3-23H2,1-2H3

> <INCHI_KEY>
ZQDADPUQAZWEGX-UHFFFAOYSA-N

> <FORMULA>
C25H48O2

> <MOLECULAR_WEIGHT>
380.6474

> <EXACT_MASS>
380.36543078

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
51.66883511203489

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentacosane-6,8-dione

> <ALOGPS_LOGP>
8.89

> <JCHEM_LOGP>
9.731441441000001

> <ALOGPS_LOGS>
-7.11

> <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>
118.16179999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentacosane-6,8-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035557
     RDKit          3D
6,8-Pentacosanedione
 75 74  0  0  0  0  0  0  0  0999 V2000
   10.0664   -0.8063   -1.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7488   -0.7222   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0610    0.5624    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7483    0.7772   -0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7516   -0.2861   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4345   -0.0372   -1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    1.2728   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5316    1.4751   -1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5601    0.3793   -1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3152    0.3649    0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008   -0.7038    0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783   -0.6148    2.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058   -1.5675    2.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1923   -1.2882    2.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983    0.1140    2.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9773    0.3999    2.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220    0.2021    0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3776    0.5034    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2727    0.9481    0.8061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5918    0.2395   -1.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9763    0.7078   -1.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1565    1.7638   -2.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1867   -0.1237   -1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3962    0.6065   -1.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7166   -0.0129   -1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1322   -0.2906   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3109   -1.2516    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7153   -1.6798   -1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6000    0.1281   -2.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1543   -0.8860   -2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2185   -1.6209    0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7439   -0.7035    0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7504    1.3829   -0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0154    0.6745    1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8837    0.8421   -1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3357    1.7332   -0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0866   -1.3041   -0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450   -0.3966    0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240   -0.0953   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -0.8421   -0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5120    2.1332   -1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7013    1.4287    0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050    1.4959   -2.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709    2.4663   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947    0.5893   -1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8893   -0.6152   -1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2931    0.1379    0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871    1.3758    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729   -1.6910    0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3798   -0.5108    0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1945   -0.9074    2.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587    0.4075    2.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325   -2.6203    2.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -1.4110    3.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362   -1.9852    2.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091   -1.4779    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9328    0.8781    2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038    0.2938    3.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7454   -0.1824    2.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1804    1.4775    2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2830    0.8889    0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774   -0.8216    0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4820   -0.8364   -1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8345    0.7994   -1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1020   -0.2355   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0837   -1.1181   -1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3315    1.6450   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2968    0.7712   -2.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4857    0.7135   -1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7848   -0.9407   -2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1845   -0.7145   -0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2781    0.6832    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7073   -0.7061    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6844   -1.9400    0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9750   -1.9409    1.2887 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
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 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
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 17 18  1  0
 18 19  2  0
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 20 21  1  0
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 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
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  7 41  1  0
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  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
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 10 48  1  0
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 12 51  1  0
 12 52  1  0
 13 53  1  0
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 15 57  1  0
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 20 64  1  0
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 25 69  1  0
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 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 27 75  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     -19.814  11.439   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.195  11.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -18.480  10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.861  10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -17.146  11.439   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.527  11.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -15.813  10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -14.479  11.439   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.145  10.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -11.812  11.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.478  10.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.144  11.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.811  10.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.477  11.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.143  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.809  11.439   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.476  10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.142  11.439   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.194  10.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.192  10.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.860  11.439   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.525  11.439   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.193  11.439   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.526  10.669   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.859  10.669   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.526   9.129   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.859   9.129   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   19                                                       
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   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   20                                                       
CONECT   19    6   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   24                                                       
CONECT   22   20   25                                                       
CONECT   23   24   25                                                       
CONECT   24   21   23   26                                                  
CONECT   25   22   23   27                                                  
CONECT   26   24                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

COMPND    HMDB0035557
HETATM    1  C1  UNL     1      10.066  -0.806  -1.812  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.749  -0.722  -0.319  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.061   0.562   0.024  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.748   0.777  -0.672  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.752  -0.286  -0.354  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.435  -0.037  -1.067  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.827   1.273  -0.688  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.532   1.475  -1.418  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.560   0.379  -1.087  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.315   0.365   0.402  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.301  -0.704   0.800  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.178  -0.615   2.304  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.206  -1.567   2.906  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.192  -1.288   2.340  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.598   0.114   2.659  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.977   0.400   2.142  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.022   0.202   0.665  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.378   0.503   0.105  1.00  0.00           C  
HETATM   19  O1  UNL     1      -5.273   0.948   0.806  1.00  0.00           O  
HETATM   20  C19 UNL     1      -4.592   0.240  -1.341  1.00  0.00           C  
HETATM   21  C20 UNL     1      -5.976   0.708  -1.657  1.00  0.00           C  
HETATM   22  O2  UNL     1      -6.156   1.764  -2.201  1.00  0.00           O  
HETATM   23  C21 UNL     1      -7.187  -0.124  -1.301  1.00  0.00           C  
HETATM   24  C22 UNL     1      -8.396   0.606  -1.746  1.00  0.00           C  
HETATM   25  C23 UNL     1      -9.717  -0.013  -1.515  1.00  0.00           C  
HETATM   26  C24 UNL     1     -10.132  -0.291  -0.121  1.00  0.00           C  
HETATM   27  C25 UNL     1      -9.311  -1.252   0.660  1.00  0.00           C  
HETATM   28  H1  UNL     1      10.715  -1.680  -1.949  1.00  0.00           H  
HETATM   29  H2  UNL     1      10.600   0.128  -2.069  1.00  0.00           H  
HETATM   30  H3  UNL     1       9.154  -0.886  -2.406  1.00  0.00           H  
HETATM   31  H4  UNL     1       9.219  -1.621   0.034  1.00  0.00           H  
HETATM   32  H5  UNL     1      10.744  -0.703   0.187  1.00  0.00           H  
HETATM   33  H6  UNL     1       9.750   1.383  -0.341  1.00  0.00           H  
HETATM   34  H7  UNL     1       9.015   0.674   1.106  1.00  0.00           H  
HETATM   35  H8  UNL     1       7.884   0.842  -1.756  1.00  0.00           H  
HETATM   36  H9  UNL     1       7.336   1.733  -0.233  1.00  0.00           H  
HETATM   37  H10 UNL     1       7.087  -1.304  -0.690  1.00  0.00           H  
HETATM   38  H11 UNL     1       6.545  -0.397   0.730  1.00  0.00           H  
HETATM   39  H12 UNL     1       5.524  -0.095  -2.159  1.00  0.00           H  
HETATM   40  H13 UNL     1       4.729  -0.842  -0.737  1.00  0.00           H  
HETATM   41  H14 UNL     1       5.512   2.133  -1.007  1.00  0.00           H  
HETATM   42  H15 UNL     1       4.701   1.429   0.400  1.00  0.00           H  
HETATM   43  H16 UNL     1       3.705   1.496  -2.533  1.00  0.00           H  
HETATM   44  H17 UNL     1       3.071   2.466  -1.194  1.00  0.00           H  
HETATM   45  H18 UNL     1       1.595   0.589  -1.640  1.00  0.00           H  
HETATM   46  H19 UNL     1       2.889  -0.615  -1.469  1.00  0.00           H  
HETATM   47  H20 UNL     1       3.293   0.138   0.896  1.00  0.00           H  
HETATM   48  H21 UNL     1       1.987   1.376   0.714  1.00  0.00           H  
HETATM   49  H22 UNL     1       1.673  -1.691   0.498  1.00  0.00           H  
HETATM   50  H23 UNL     1       0.380  -0.511   0.250  1.00  0.00           H  
HETATM   51  H24 UNL     1       2.195  -0.907   2.692  1.00  0.00           H  
HETATM   52  H25 UNL     1       0.959   0.408   2.634  1.00  0.00           H  
HETATM   53  H26 UNL     1       0.433  -2.620   2.621  1.00  0.00           H  
HETATM   54  H27 UNL     1       0.183  -1.411   3.991  1.00  0.00           H  
HETATM   55  H28 UNL     1      -1.936  -1.985   2.763  1.00  0.00           H  
HETATM   56  H29 UNL     1      -1.109  -1.478   1.256  1.00  0.00           H  
HETATM   57  H30 UNL     1      -0.933   0.878   2.167  1.00  0.00           H  
HETATM   58  H31 UNL     1      -1.504   0.294   3.751  1.00  0.00           H  
HETATM   59  H32 UNL     1      -3.745  -0.182   2.691  1.00  0.00           H  
HETATM   60  H33 UNL     1      -3.180   1.477   2.402  1.00  0.00           H  
HETATM   61  H34 UNL     1      -2.283   0.889   0.210  1.00  0.00           H  
HETATM   62  H35 UNL     1      -2.777  -0.822   0.329  1.00  0.00           H  
HETATM   63  H36 UNL     1      -4.482  -0.836  -1.589  1.00  0.00           H  
HETATM   64  H37 UNL     1      -3.835   0.799  -1.927  1.00  0.00           H  
HETATM   65  H38 UNL     1      -7.102  -0.235  -0.190  1.00  0.00           H  
HETATM   66  H39 UNL     1      -7.084  -1.118  -1.781  1.00  0.00           H  
HETATM   67  H40 UNL     1      -8.332   1.645  -1.323  1.00  0.00           H  
HETATM   68  H41 UNL     1      -8.297   0.771  -2.850  1.00  0.00           H  
HETATM   69  H42 UNL     1     -10.486   0.714  -1.934  1.00  0.00           H  
HETATM   70  H43 UNL     1      -9.785  -0.941  -2.147  1.00  0.00           H  
HETATM   71  H44 UNL     1     -11.185  -0.715  -0.151  1.00  0.00           H  
HETATM   72  H45 UNL     1     -10.278   0.683   0.433  1.00  0.00           H  
HETATM   73  H46 UNL     1      -8.707  -0.706   1.440  1.00  0.00           H  
HETATM   74  H47 UNL     1      -8.684  -1.940   0.072  1.00  0.00           H  
HETATM   75  H48 UNL     1      -9.975  -1.941   1.289  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6   37   38
CONECT    6    7   39   40
CONECT    7    8   41   42
CONECT    8    9   43   44
CONECT    9   10   45   46
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   51   52
CONECT   13   14   53   54
CONECT   14   15   55   56
CONECT   15   16   57   58
CONECT   16   17   59   60
CONECT   17   18   61   62
CONECT   18   19   19   20
CONECT   20   21   63   64
CONECT   21   22   22   23
CONECT   23   24   65   66
CONECT   24   25   67   68
CONECT   25   26   69   70
CONECT   26   27   71   72
CONECT   27   73   74   75
END

HMDB0035557
     RDKit          3D
6,8-Pentacosanedione
 75 74  0  0  0  0  0  0  0  0999 V2000
   10.0664   -0.8063   -1.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7488   -0.7222   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0610    0.5624    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7483    0.7772   -0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7516   -0.2861   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4345   -0.0372   -1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    1.2728   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5316    1.4751   -1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5601    0.3793   -1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3152    0.3649    0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008   -0.7038    0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783   -0.6148    2.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058   -1.5675    2.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1923   -1.2882    2.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983    0.1140    2.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9773    0.3999    2.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220    0.2021    0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3776    0.5034    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2727    0.9481    0.8061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5918    0.2395   -1.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9763    0.7078   -1.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1565    1.7638   -2.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1867   -0.1237   -1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3962    0.6065   -1.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7166   -0.0129   -1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1322   -0.2906   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3109   -1.2516    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7153   -1.6798   -1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6000    0.1281   -2.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1543   -0.8860   -2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2185   -1.6209    0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7439   -0.7035    0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7504    1.3829   -0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0154    0.6745    1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8837    0.8421   -1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3357    1.7332   -0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0866   -1.3041   -0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450   -0.3966    0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240   -0.0953   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -0.8421   -0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5120    2.1332   -1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7013    1.4287    0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050    1.4959   -2.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709    2.4663   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947    0.5893   -1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8893   -0.6152   -1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2931    0.1379    0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871    1.3758    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729   -1.6910    0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3798   -0.5108    0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1945   -0.9074    2.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587    0.4075    2.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325   -2.6203    2.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -1.4110    3.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362   -1.9852    2.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091   -1.4779    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9328    0.8781    2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038    0.2938    3.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7454   -0.1824    2.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1804    1.4775    2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2830    0.8889    0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774   -0.8216    0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4820   -0.8364   -1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8345    0.7994   -1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1020   -0.2355   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0837   -1.1181   -1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3315    1.6450   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2968    0.7712   -2.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4857    0.7135   -1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7848   -0.9407   -2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1845   -0.7145   -0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2781    0.6832    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7073   -0.7061    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6844   -1.9400    0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9750   -1.9409    1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 20 63  1  0
 20 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 27 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₄₈O₂

Average Molecular Weight

380.6474

Monoisotopic Molecular Weight

380.36543078

IUPAC Name

pentacosane-6,8-dione

Traditional Name

pentacosane-6,8-dione

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCC

InChI Identifier

InChI=1S/C25H48O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-22-25(27)23-24(26)21-19-6-4-2/h3-23H2,1-2H3

InChI Key

ZQDADPUQAZWEGX-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: HMDB0035557)

Cellular substructure

Membrane (HMDB: HMDB0035557)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035557)

Source

Exogenous

Food

Food (HMDB: HMDB0035557)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Not Available

Nutrient (HMDB: HMDB0035557)

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	3.0e-05 g/L	ALOGPS
logP	8.89	ALOGPS
logP	9.73	ChemAxon
logS	-7.1	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	22	ChemAxon
Refractivity	118.16 m³·mol⁻¹	ChemAxon
Polarizability	51.67 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]+	202.694	30932474
DeepCCS	[M-H]-	200.144	30932474
DeepCCS	[M-2H]-	233.347	30932474
DeepCCS	[M+Na]+	209.037	30932474
AllCCS	[M+H]+	215.7	32859911
AllCCS	[M+H-H2O]+	213.4	32859911
AllCCS	[M+NH4]+	217.7	32859911
AllCCS	[M+Na]+	218.3	32859911
AllCCS	[M-H]-	201.6	32859911
AllCCS	[M+Na-2H]-	204.3	32859911
AllCCS	[M+HCOO]-	207.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6,8-Pentacosanedione	CCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCC	3296.0	Standard polar	33892256
6,8-Pentacosanedione	CCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCC	2766.9	Standard non polar	33892256
6,8-Pentacosanedione	CCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCC	2781.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6,8-Pentacosanedione,1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=CC(=O)CCCCC)O[Si](C)(C)C	2933.2	Semi standard non polar	33892256
6,8-Pentacosanedione,1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=CC(=O)CCCCC)O[Si](C)(C)C	2833.9	Standard non polar	33892256
6,8-Pentacosanedione,1TMS,isomer #2	CCCCCCCCCCCCCCCCC=C(CC(=O)CCCCC)O[Si](C)(C)C	2920.0	Semi standard non polar	33892256
6,8-Pentacosanedione,1TMS,isomer #2	CCCCCCCCCCCCCCCCC=C(CC(=O)CCCCC)O[Si](C)(C)C	2867.6	Standard non polar	33892256
6,8-Pentacosanedione,1TMS,isomer #3	CCCCC=C(CC(=O)CCCCCCCCCCCCCCCCC)O[Si](C)(C)C	2923.4	Semi standard non polar	33892256
6,8-Pentacosanedione,1TMS,isomer #3	CCCCC=C(CC(=O)CCCCCCCCCCCCCCCCC)O[Si](C)(C)C	2873.2	Standard non polar	33892256
6,8-Pentacosanedione,1TMS,isomer #4	CCCCCCCCCCCCCCCCCC(=O)C=C(CCCCC)O[Si](C)(C)C	2936.3	Semi standard non polar	33892256
6,8-Pentacosanedione,1TMS,isomer #4	CCCCCCCCCCCCCCCCCC(=O)C=C(CCCCC)O[Si](C)(C)C	2837.5	Standard non polar	33892256
6,8-Pentacosanedione,2TMS,isomer #1	CCCCC=C(C=C(CCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3014.9	Semi standard non polar	33892256
6,8-Pentacosanedione,2TMS,isomer #1	CCCCC=C(C=C(CCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	2935.2	Standard non polar	33892256
6,8-Pentacosanedione,2TMS,isomer #2	CCCCC=C(CC(=CCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3003.7	Semi standard non polar	33892256
6,8-Pentacosanedione,2TMS,isomer #2	CCCCC=C(CC(=CCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	2934.3	Standard non polar	33892256
6,8-Pentacosanedione,2TMS,isomer #3	CCCCCCCCCCCCCCCCC=C(C=C(CCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3011.0	Semi standard non polar	33892256
6,8-Pentacosanedione,2TMS,isomer #3	CCCCCCCCCCCCCCCCC=C(C=C(CCCCC)O[Si](C)(C)C)O[Si](C)(C)C	2930.9	Standard non polar	33892256
6,8-Pentacosanedione,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=CC(=O)CCCCC)O[Si](C)(C)C(C)(C)C	3202.3	Semi standard non polar	33892256
6,8-Pentacosanedione,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=CC(=O)CCCCC)O[Si](C)(C)C(C)(C)C	2974.7	Standard non polar	33892256
6,8-Pentacosanedione,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCC=C(CC(=O)CCCCC)O[Si](C)(C)C(C)(C)C	3168.9	Semi standard non polar	33892256
6,8-Pentacosanedione,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCC=C(CC(=O)CCCCC)O[Si](C)(C)C(C)(C)C	2985.6	Standard non polar	33892256
6,8-Pentacosanedione,1TBDMS,isomer #3	CCCCC=C(CC(=O)CCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3172.8	Semi standard non polar	33892256
6,8-Pentacosanedione,1TBDMS,isomer #3	CCCCC=C(CC(=O)CCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	2990.4	Standard non polar	33892256
6,8-Pentacosanedione,1TBDMS,isomer #4	CCCCCCCCCCCCCCCCCC(=O)C=C(CCCCC)O[Si](C)(C)C(C)(C)C	3198.6	Semi standard non polar	33892256
6,8-Pentacosanedione,1TBDMS,isomer #4	CCCCCCCCCCCCCCCCCC(=O)C=C(CCCCC)O[Si](C)(C)C(C)(C)C	2976.3	Standard non polar	33892256
6,8-Pentacosanedione,2TBDMS,isomer #1	CCCCC=C(C=C(CCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3567.0	Semi standard non polar	33892256
6,8-Pentacosanedione,2TBDMS,isomer #1	CCCCC=C(C=C(CCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3233.2	Standard non polar	33892256
6,8-Pentacosanedione,2TBDMS,isomer #2	CCCCC=C(CC(=CCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3498.0	Semi standard non polar	33892256
6,8-Pentacosanedione,2TBDMS,isomer #2	CCCCC=C(CC(=CCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3227.3	Standard non polar	33892256
6,8-Pentacosanedione,2TBDMS,isomer #3	CCCCCCCCCCCCCCCCC=C(C=C(CCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3557.2	Semi standard non polar	33892256
6,8-Pentacosanedione,2TBDMS,isomer #3	CCCCCCCCCCCCCCCCC=C(C=C(CCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3229.0	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-Pentacosanedione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4m-9778000000-5fb20e4bf212c10d11ba	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,8-Pentacosanedione 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-Pentacosanedione 10V, Positive-QTOF	splash10-001i-1019000000-99e8dd18d6f88e79a750	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Pentacosanedione 20V, Positive-QTOF	splash10-00l2-9474000000-978f4e103926873cb355	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Pentacosanedione 40V, Positive-QTOF	splash10-000f-9371000000-c8dbc60e9a675a52c858	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Pentacosanedione 10V, Negative-QTOF	splash10-004i-0019000000-2bac5940453fbee3ef4a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Pentacosanedione 20V, Negative-QTOF	splash10-004i-3459000000-5c6fe4dadbf59d641c7c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Pentacosanedione 40V, Negative-QTOF	splash10-0bt9-9232000000-32e16b585d92672fdcff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Pentacosanedione 10V, Positive-QTOF	splash10-01q9-3009000000-d0808617c86d6494edd1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Pentacosanedione 20V, Positive-QTOF	splash10-01ot-9417000000-b3360f3386014388980c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Pentacosanedione 40V, Positive-QTOF	splash10-0a4l-9100000000-9b4151539e0e32877d45	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Pentacosanedione 10V, Negative-QTOF	splash10-004i-0009000000-98179a79e374b888cf1c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Pentacosanedione 20V, Negative-QTOF	splash10-01t9-2319000000-4f64322fbb6361c93d89	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Pentacosanedione 40V, Negative-QTOF	splash10-0a4i-9103000000-5bbc6b84366a57f62312	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

FDB014249

KNApSAcK ID

Not Available

Chemspider ID

30777118

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91701190

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-Pentacosanedione (HMDB0035557)

MOL for HMDB0035557 (6,8-Pentacosanedione)

3D MOL for HMDB0035557 (6,8-Pentacosanedione)

3D SDF for HMDB0035557 (6,8-Pentacosanedione)

3D-SDF for HMDB0035557 (6,8-Pentacosanedione)

PDB for HMDB0035557 (6,8-Pentacosanedione)

3D PDB for HMDB0035557 (6,8-Pentacosanedione)

SMILES for HMDB0035557 (6,8-Pentacosanedione)

INCHI for HMDB0035557 (6,8-Pentacosanedione)

Structure for HMDB0035557 (6,8-Pentacosanedione)

3D Structure for HMDB0035557 (6,8-Pentacosanedione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra