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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:33:26 UTC

Update Date

2022-03-07 02:54:33 UTC

HMDB ID

HMDB0035547

Secondary Accession Numbers

HMDB35547

Metabolite Identification

Common Name

6,8-Heptacosanedione

Description

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

Structure

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


  Mrv0541 05061308322D          

 29 28  0  0  0  0            999 V2000
  -11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7086    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9941    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2796    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5651    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8507    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1362    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4217    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7073    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    5.6052    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 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21  6  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 26 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  2  0  0  0  0
 29 27  2  0  0  0  0
M  END

HMDB0035547
     RDKit          3D
6,8-Heptacosanedione
 81 80  0  0  0  0  0  0  0  0999 V2000
  -11.4501   -0.2806    0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5491    0.0771   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1048    0.1540    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6922   -1.1821    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2884   -1.1980    1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2653   -0.8749    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8626   -0.9009    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6753    0.0895    1.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2662    0.0491    2.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2614    0.4006    1.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5283    1.7622    0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173    2.2439   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678    1.5668   -1.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817    0.1618   -1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871   -0.2169   -1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    0.6005   -1.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290    0.3338   -1.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9237   -1.1277   -1.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3739   -1.4429   -1.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789   -1.1711    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1146   -1.7115    0.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7491   -0.1701    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0455   -0.6884   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1283   -1.7718   -0.7613 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2957    0.1433   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3948   -0.5759   -0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7227    0.0685   -0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4214    0.3763    0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7644    1.3218    1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1551    0.3244    1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5124   -0.0373    0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3950   -1.3470    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7759    1.0838   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5958   -0.6688   -1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0777    0.9081    1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4400    0.4922   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4222   -1.4371    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7983   -1.9404   -0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2517   -0.4418    2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0950   -2.2288    1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3186   -1.7041   -0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4968    0.0851   -0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7202   -1.9372    1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0131    1.1058    1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3234   -0.2467    2.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2914   -0.4322    0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2243    0.4030    1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744    1.8858    0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4126    2.4556    1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916    3.3071   -0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919    2.4854    0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252    2.1978   -2.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6010    1.6619   -2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9558   -0.6118   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9995    0.0454   -2.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2605   -0.1056   -0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100   -1.3003   -1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600    1.6842   -1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385    0.3589   -2.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2602    0.9597   -2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467    0.6174   -0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216   -1.3742   -2.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007   -1.7229   -1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709   -2.5344   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0021   -0.8783   -2.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4792    0.7875   -0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8197    0.0247    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4624    0.3090    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    1.1343   -0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0443   -0.7768   -1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5330   -1.6011   -0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4059   -0.6399   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7182    0.9835   -1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4518    0.7346    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6061   -0.5861    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0572    2.0220    0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5890    2.0004    1.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    0.7759    2.2177 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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  1 30  1  0
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 22 69  1  0
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 27 75  1  0
 27 76  1  0
 28 77  1  0
 28 78  1  0
 29 79  1  0
 29 80  1  0
 29 81  1  0
M  END


  Mrv0541 05061308322D          

 29 28  0  0  0  0            999 V2000
  -11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7086    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9941    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2796    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5651    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8507    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1362    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4217    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7073    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1349    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    5.6052    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
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  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
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 21  6  1  0  0  0  0
 22 20  1  0  0  0  0
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 27 25  1  0  0  0  0
 28 26  2  0  0  0  0
 29 27  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035547

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H52O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24-27(29)25-26(28)23-21-6-4-2/h3-25H2,1-2H3

> <INCHI_KEY>
ZWDFZBUKKXMZLB-UHFFFAOYSA-N

> <FORMULA>
C27H52O2

> <MOLECULAR_WEIGHT>
408.7006

> <EXACT_MASS>
408.396730908

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
55.87185537592008

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptacosane-6,8-dione

> <ALOGPS_LOGP>
9.38

> <JCHEM_LOGP>
10.620578771

> <ALOGPS_LOGS>
-7.27

> <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>
127.36379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptacosane-6,8-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035547
     RDKit          3D
6,8-Heptacosanedione
 81 80  0  0  0  0  0  0  0  0999 V2000
  -11.4501   -0.2806    0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5491    0.0771   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1048    0.1540    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6922   -1.1821    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2884   -1.1980    1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2653   -0.8749    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8626   -0.9009    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6753    0.0895    1.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2662    0.0491    2.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2614    0.4006    1.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5283    1.7622    0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173    2.2439   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678    1.5668   -1.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817    0.1618   -1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871   -0.2169   -1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    0.6005   -1.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290    0.3338   -1.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9237   -1.1277   -1.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3739   -1.4429   -1.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789   -1.1711    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1146   -1.7115    0.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7491   -0.1701    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0455   -0.6884   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1283   -1.7718   -0.7613 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2957    0.1433   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3948   -0.5759   -0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7227    0.0685   -0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4214    0.3763    0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7644    1.3218    1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1551    0.3244    1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5124   -0.0373    0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3950   -1.3470    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7759    1.0838   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5958   -0.6688   -1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0777    0.9081    1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4400    0.4922   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4222   -1.4371    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7983   -1.9404   -0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2517   -0.4418    2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0950   -2.2288    1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3186   -1.7041   -0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4968    0.0851   -0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1680   -0.8001   -0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7202   -1.9372    1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0131    1.1058    1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3234   -0.2467    2.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0829   -0.9561    2.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1240    0.7835    3.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2914   -0.4322    0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2243    0.4030    1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744    1.8858    0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4126    2.4556    1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916    3.3071   -0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919    2.4854    0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252    2.1978   -2.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6010    1.6619   -2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9558   -0.6118   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9995    0.0454   -2.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2605   -0.1056   -0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100   -1.3003   -1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600    1.6842   -1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385    0.3589   -2.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2602    0.9597   -2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467    0.6174   -0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216   -1.3742   -2.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007   -1.7229   -1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709   -2.5344   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0021   -0.8783   -2.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4792    0.7875   -0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8197    0.0247    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4624    0.3090    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    1.1343   -0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0443   -0.7768   -1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5330   -1.6011   -0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4059   -0.6399   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7182    0.9835   -1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4518    0.7346    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6061   -0.5861    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0572    2.0220    0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5890    2.0004    1.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    0.7759    2.2177 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  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 22 69  1  0
 22 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 28 77  1  0
 28 78  1  0
 29 79  1  0
 29 80  1  0
 29 81  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     -22.124  12.773   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.552  12.773   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -20.790  12.003   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.218  12.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -19.456  12.773   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.885  12.773   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -18.123  12.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -16.789  12.773   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -15.455  12.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.122  12.773   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.788  12.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.454  12.773   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.121  12.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.787  12.773   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.453  12.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.119  12.773   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.786  12.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.452  12.773   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.118  12.003   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.785  12.773   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.551  12.003   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.549  12.003   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.217  12.773   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.883  12.773   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.550  12.773   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.884  12.003   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.216  12.003   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.884  10.463   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.216  10.463   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   21                                                       
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   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   22                                                       
CONECT   21    6   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   26                                                       
CONECT   24   22   27                                                       
CONECT   25   26   27                                                       
CONECT   26   23   25   28                                                  
CONECT   27   24   25   29                                                  
CONECT   28   26                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

COMPND    HMDB0035547
HETATM    1  C1  UNL     1     -11.450  -0.281   0.884  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.549   0.077  -0.269  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.105   0.154   0.231  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.692  -1.182   0.794  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.288  -1.198   1.315  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.265  -0.875   0.268  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.863  -0.901   0.814  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.675   0.090   1.932  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.266   0.049   2.445  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.261   0.401   1.346  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.528   1.762   0.833  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.617   2.244  -0.237  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.568   1.567  -1.532  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.182   0.162  -1.675  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.187  -0.217  -1.143  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.200   0.600  -1.893  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.629   0.334  -1.492  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.924  -1.128  -1.750  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.374  -1.443  -1.386  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.679  -1.171   0.035  1.00  0.00           C  
HETATM   21  O1  UNL     1       4.115  -1.712   0.958  1.00  0.00           O  
HETATM   22  C21 UNL     1       5.749  -0.170   0.304  1.00  0.00           C  
HETATM   23  C22 UNL     1       7.046  -0.688  -0.231  1.00  0.00           C  
HETATM   24  O2  UNL     1       7.128  -1.772  -0.761  1.00  0.00           O  
HETATM   25  C23 UNL     1       8.296   0.143  -0.123  1.00  0.00           C  
HETATM   26  C24 UNL     1       9.395  -0.576  -0.813  1.00  0.00           C  
HETATM   27  C25 UNL     1      10.723   0.068  -0.870  1.00  0.00           C  
HETATM   28  C26 UNL     1      11.421   0.376   0.395  1.00  0.00           C  
HETATM   29  C27 UNL     1      10.764   1.322   1.330  1.00  0.00           C  
HETATM   30  H1  UNL     1     -11.155   0.324   1.781  1.00  0.00           H  
HETATM   31  H2  UNL     1     -12.512  -0.037   0.669  1.00  0.00           H  
HETATM   32  H3  UNL     1     -11.395  -1.347   1.103  1.00  0.00           H  
HETATM   33  H4  UNL     1     -10.776   1.084  -0.685  1.00  0.00           H  
HETATM   34  H5  UNL     1     -10.596  -0.669  -1.086  1.00  0.00           H  
HETATM   35  H6  UNL     1      -9.078   0.908   1.037  1.00  0.00           H  
HETATM   36  H7  UNL     1      -8.440   0.492  -0.591  1.00  0.00           H  
HETATM   37  H8  UNL     1      -9.422  -1.437   1.581  1.00  0.00           H  
HETATM   38  H9  UNL     1      -8.798  -1.940  -0.016  1.00  0.00           H  
HETATM   39  H10 UNL     1      -7.252  -0.442   2.153  1.00  0.00           H  
HETATM   40  H11 UNL     1      -7.095  -2.229   1.694  1.00  0.00           H  
HETATM   41  H12 UNL     1      -6.319  -1.704  -0.490  1.00  0.00           H  
HETATM   42  H13 UNL     1      -6.497   0.085  -0.244  1.00  0.00           H  
HETATM   43  H14 UNL     1      -4.168  -0.800  -0.019  1.00  0.00           H  
HETATM   44  H15 UNL     1      -4.720  -1.937   1.240  1.00  0.00           H  
HETATM   45  H16 UNL     1      -5.013   1.106   1.667  1.00  0.00           H  
HETATM   46  H17 UNL     1      -5.323  -0.247   2.778  1.00  0.00           H  
HETATM   47  H18 UNL     1      -3.083  -0.956   2.875  1.00  0.00           H  
HETATM   48  H19 UNL     1      -3.124   0.784   3.263  1.00  0.00           H  
HETATM   49  H20 UNL     1      -2.291  -0.432   0.651  1.00  0.00           H  
HETATM   50  H21 UNL     1      -1.224   0.403   1.773  1.00  0.00           H  
HETATM   51  H22 UNL     1      -3.574   1.886   0.444  1.00  0.00           H  
HETATM   52  H23 UNL     1      -2.413   2.456   1.730  1.00  0.00           H  
HETATM   53  H24 UNL     1      -1.992   3.307  -0.469  1.00  0.00           H  
HETATM   54  H25 UNL     1      -0.592   2.485   0.182  1.00  0.00           H  
HETATM   55  H26 UNL     1      -0.925   2.198  -2.233  1.00  0.00           H  
HETATM   56  H27 UNL     1      -2.601   1.662  -2.004  1.00  0.00           H  
HETATM   57  H28 UNL     1      -1.956  -0.612  -1.535  1.00  0.00           H  
HETATM   58  H29 UNL     1      -1.000   0.045  -2.827  1.00  0.00           H  
HETATM   59  H30 UNL     1       0.261  -0.106  -0.053  1.00  0.00           H  
HETATM   60  H31 UNL     1       0.310  -1.300  -1.358  1.00  0.00           H  
HETATM   61  H32 UNL     1       0.960   1.684  -1.829  1.00  0.00           H  
HETATM   62  H33 UNL     1       1.138   0.359  -2.990  1.00  0.00           H  
HETATM   63  H34 UNL     1       3.260   0.960  -2.175  1.00  0.00           H  
HETATM   64  H35 UNL     1       2.747   0.617  -0.447  1.00  0.00           H  
HETATM   65  H36 UNL     1       2.822  -1.374  -2.821  1.00  0.00           H  
HETATM   66  H37 UNL     1       2.301  -1.723  -1.079  1.00  0.00           H  
HETATM   67  H38 UNL     1       4.571  -2.534  -1.558  1.00  0.00           H  
HETATM   68  H39 UNL     1       5.002  -0.878  -2.083  1.00  0.00           H  
HETATM   69  H40 UNL     1       5.479   0.787  -0.168  1.00  0.00           H  
HETATM   70  H41 UNL     1       5.820   0.025   1.400  1.00  0.00           H  
HETATM   71  H42 UNL     1       8.462   0.309   0.968  1.00  0.00           H  
HETATM   72  H43 UNL     1       8.099   1.134  -0.571  1.00  0.00           H  
HETATM   73  H44 UNL     1       9.044  -0.777  -1.873  1.00  0.00           H  
HETATM   74  H45 UNL     1       9.533  -1.601  -0.367  1.00  0.00           H  
HETATM   75  H46 UNL     1      11.406  -0.640  -1.441  1.00  0.00           H  
HETATM   76  H47 UNL     1      10.718   0.984  -1.553  1.00  0.00           H  
HETATM   77  H48 UNL     1      12.452   0.735   0.120  1.00  0.00           H  
HETATM   78  H49 UNL     1      11.606  -0.586   0.939  1.00  0.00           H  
HETATM   79  H50 UNL     1      10.057   2.022   0.867  1.00  0.00           H  
HETATM   80  H51 UNL     1      11.589   2.000   1.727  1.00  0.00           H  
HETATM   81  H52 UNL     1      10.378   0.776   2.218  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9   45   46
CONECT    9   10   47   48
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   53   54
CONECT   13   14   55   56
CONECT   14   15   57   58
CONECT   15   16   59   60
CONECT   16   17   61   62
CONECT   17   18   63   64
CONECT   18   19   65   66
CONECT   19   20   67   68
CONECT   20   21   21   22
CONECT   22   23   69   70
CONECT   23   24   24   25
CONECT   25   26   71   72
CONECT   26   27   73   74
CONECT   27   28   75   76
CONECT   28   29   77   78
CONECT   29   79   80   81
END

HMDB0035547
     RDKit          3D
6,8-Heptacosanedione
 81 80  0  0  0  0  0  0  0  0999 V2000
  -11.4501   -0.2806    0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5491    0.0771   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1048    0.1540    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6922   -1.1821    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2884   -1.1980    1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2653   -0.8749    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8626   -0.9009    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6753    0.0895    1.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2662    0.0491    2.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2614    0.4006    1.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5283    1.7622    0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173    2.2439   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678    1.5668   -1.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817    0.1618   -1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871   -0.2169   -1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    0.6005   -1.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290    0.3338   -1.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9237   -1.1277   -1.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3739   -1.4429   -1.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789   -1.1711    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1146   -1.7115    0.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7491   -0.1701    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0455   -0.6884   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1283   -1.7718   -0.7613 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2957    0.1433   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3948   -0.5759   -0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7227    0.0685   -0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4214    0.3763    0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7644    1.3218    1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1551    0.3244    1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5124   -0.0373    0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3950   -1.3470    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7759    1.0838   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5958   -0.6688   -1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0777    0.9081    1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4400    0.4922   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4222   -1.4371    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7983   -1.9404   -0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2517   -0.4418    2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0950   -2.2288    1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3186   -1.7041   -0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4968    0.0851   -0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1680   -0.8001   -0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7202   -1.9372    1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0131    1.1058    1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3234   -0.2467    2.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0829   -0.9561    2.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1240    0.7835    3.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2914   -0.4322    0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2243    0.4030    1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744    1.8858    0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4126    2.4556    1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916    3.3071   -0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919    2.4854    0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252    2.1978   -2.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6010    1.6619   -2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9558   -0.6118   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9995    0.0454   -2.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2605   -0.1056   -0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100   -1.3003   -1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600    1.6842   -1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385    0.3589   -2.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2602    0.9597   -2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467    0.6174   -0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216   -1.3742   -2.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007   -1.7229   -1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709   -2.5344   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0021   -0.8783   -2.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4792    0.7875   -0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8197    0.0247    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4624    0.3090    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    1.1343   -0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0443   -0.7768   -1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5330   -1.6011   -0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4059   -0.6399   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7182    0.9835   -1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4518    0.7346    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6061   -0.5861    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0572    2.0220    0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5890    2.0004    1.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    0.7759    2.2177 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  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 22 69  1  0
 22 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 28 77  1  0
 28 78  1  0
 29 79  1  0
 29 80  1  0
 29 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₅₂O₂

Average Molecular Weight

408.7006

Monoisotopic Molecular Weight

408.396730908

IUPAC Name

heptacosane-6,8-dione

Traditional Name

heptacosane-6,8-dione

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCC

InChI Identifier

InChI=1S/C27H52O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24-27(29)25-26(28)23-21-6-4-2/h3-25H2,1-2H3

InChI Key

ZWDFZBUKKXMZLB-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: HMDB0035547)

Cellular substructure

Membrane (HMDB: HMDB0035547)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035547)

Source

Exogenous

Food

Food (HMDB: HMDB0035547)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Not Available

Nutrient (HMDB: HMDB0035547)

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	2.2e-05 g/L	ALOGPS
logP	9.38	ALOGPS
logP	10.62	ChemAxon
logS	-7.3	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	24	ChemAxon
Refractivity	127.36 m³·mol⁻¹	ChemAxon
Polarizability	55.87 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]+	208.131	30932474
DeepCCS	[M-H]-	205.581	30932474
DeepCCS	[M-2H]-	238.783	30932474
DeepCCS	[M+Na]+	214.474	30932474
AllCCS	[M+H]+	224.3	32859911
AllCCS	[M+H-H2O]+	222.3	32859911
AllCCS	[M+NH4]+	226.2	32859911
AllCCS	[M+Na]+	226.7	32859911
AllCCS	[M-H]-	207.3	32859911
AllCCS	[M+Na-2H]-	210.3	32859911
AllCCS	[M+HCOO]-	213.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6,8-Heptacosanedione	CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCC	3488.2	Standard polar	33892256
6,8-Heptacosanedione	CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCC	2984.6	Standard non polar	33892256
6,8-Heptacosanedione	CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCC	2986.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6,8-Heptacosanedione,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=CC(=O)CCCCC)O[Si](C)(C)C	3157.4	Semi standard non polar	33892256
6,8-Heptacosanedione,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=CC(=O)CCCCC)O[Si](C)(C)C	3023.6	Standard non polar	33892256
6,8-Heptacosanedione,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCC=C(CC(=O)CCCCC)O[Si](C)(C)C	3139.6	Semi standard non polar	33892256
6,8-Heptacosanedione,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCC=C(CC(=O)CCCCC)O[Si](C)(C)C	3055.6	Standard non polar	33892256
6,8-Heptacosanedione,1TMS,isomer #3	CCCCC=C(CC(=O)CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C	3140.5	Semi standard non polar	33892256
6,8-Heptacosanedione,1TMS,isomer #3	CCCCC=C(CC(=O)CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C	3061.4	Standard non polar	33892256
6,8-Heptacosanedione,1TMS,isomer #4	CCCCCCCCCCCCCCCCCCCC(=O)C=C(CCCCC)O[Si](C)(C)C	3158.0	Semi standard non polar	33892256
6,8-Heptacosanedione,1TMS,isomer #4	CCCCCCCCCCCCCCCCCCCC(=O)C=C(CCCCC)O[Si](C)(C)C	3027.4	Standard non polar	33892256
6,8-Heptacosanedione,2TMS,isomer #1	CCCCC=C(C=C(CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3211.7	Semi standard non polar	33892256
6,8-Heptacosanedione,2TMS,isomer #1	CCCCC=C(C=C(CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3111.9	Standard non polar	33892256
6,8-Heptacosanedione,2TMS,isomer #2	CCCCC=C(CC(=CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3200.4	Semi standard non polar	33892256
6,8-Heptacosanedione,2TMS,isomer #2	CCCCC=C(CC(=CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3109.1	Standard non polar	33892256
6,8-Heptacosanedione,2TMS,isomer #3	CCCCCCCCCCCCCCCCCCC=C(C=C(CCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3207.8	Semi standard non polar	33892256
6,8-Heptacosanedione,2TMS,isomer #3	CCCCCCCCCCCCCCCCCCC=C(C=C(CCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3106.7	Standard non polar	33892256
6,8-Heptacosanedione,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=CC(=O)CCCCC)O[Si](C)(C)C(C)(C)C	3420.1	Semi standard non polar	33892256
6,8-Heptacosanedione,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=CC(=O)CCCCC)O[Si](C)(C)C(C)(C)C	3156.2	Standard non polar	33892256
6,8-Heptacosanedione,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCC=C(CC(=O)CCCCC)O[Si](C)(C)C(C)(C)C	3386.8	Semi standard non polar	33892256
6,8-Heptacosanedione,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCC=C(CC(=O)CCCCC)O[Si](C)(C)C(C)(C)C	3166.3	Standard non polar	33892256
6,8-Heptacosanedione,1TBDMS,isomer #3	CCCCC=C(CC(=O)CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3389.4	Semi standard non polar	33892256
6,8-Heptacosanedione,1TBDMS,isomer #3	CCCCC=C(CC(=O)CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3170.7	Standard non polar	33892256
6,8-Heptacosanedione,1TBDMS,isomer #4	CCCCCCCCCCCCCCCCCCCC(=O)C=C(CCCCC)O[Si](C)(C)C(C)(C)C	3415.7	Semi standard non polar	33892256
6,8-Heptacosanedione,1TBDMS,isomer #4	CCCCCCCCCCCCCCCCCCCC(=O)C=C(CCCCC)O[Si](C)(C)C(C)(C)C	3158.3	Standard non polar	33892256
6,8-Heptacosanedione,2TBDMS,isomer #1	CCCCC=C(C=C(CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3775.9	Semi standard non polar	33892256
6,8-Heptacosanedione,2TBDMS,isomer #1	CCCCC=C(C=C(CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3397.2	Standard non polar	33892256
6,8-Heptacosanedione,2TBDMS,isomer #2	CCCCC=C(CC(=CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3703.5	Semi standard non polar	33892256
6,8-Heptacosanedione,2TBDMS,isomer #2	CCCCC=C(CC(=CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3379.6	Standard non polar	33892256
6,8-Heptacosanedione,2TBDMS,isomer #3	CCCCCCCCCCCCCCCCCCC=C(C=C(CCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3766.8	Semi standard non polar	33892256
6,8-Heptacosanedione,2TBDMS,isomer #3	CCCCCCCCCCCCCCCCCCC=C(C=C(CCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3392.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6,8-Heptacosanedione GC-MS (Non-derivatized) - 70eV, Positive	splash10-000j-6669000000-b101c1922a0a09b0c445	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,8-Heptacosanedione 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-Heptacosanedione 10V, Positive-QTOF	splash10-0a4i-2125900000-9a122ee1598094d6beba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Heptacosanedione 20V, Positive-QTOF	splash10-0002-9383100000-7aff13e3673d5494870a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Heptacosanedione 40V, Positive-QTOF	splash10-00kf-9581000000-31115536503df69dfd93	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Heptacosanedione 10V, Negative-QTOF	splash10-0a4i-0101900000-8b914377b418de670f4f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Heptacosanedione 20V, Negative-QTOF	splash10-0a4i-5749800000-8c18f33ff1c2fbff151e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Heptacosanedione 40V, Negative-QTOF	splash10-0a4i-9213000000-6f94d04685ce9aefcbe0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Heptacosanedione 10V, Positive-QTOF	splash10-0a4l-5017900000-e8e9c0d12916071a9723	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Heptacosanedione 20V, Positive-QTOF	splash10-05fv-9327100000-0dd0b4c90e72b3db42b7	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Heptacosanedione 40V, Positive-QTOF	splash10-0a4m-9100000000-0c088751831f2e6c3a98	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Heptacosanedione 10V, Negative-QTOF	splash10-0a4i-0004900000-674c54e07901f830a06f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Heptacosanedione 20V, Negative-QTOF	splash10-0a4i-3517900000-2367ab823fc59f64f6a9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,8-Heptacosanedione 40V, Negative-QTOF	splash10-0a4m-9103000000-759ce5d425664c2b8f41	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014239

KNApSAcK ID

Not Available

Chemspider ID

30777110

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91701187

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-Heptacosanedione (HMDB0035547)

MOL for HMDB0035547 (6,8-Heptacosanedione)

3D MOL for HMDB0035547 (6,8-Heptacosanedione)

3D SDF for HMDB0035547 (6,8-Heptacosanedione)

3D-SDF for HMDB0035547 (6,8-Heptacosanedione)

PDB for HMDB0035547 (6,8-Heptacosanedione)

3D PDB for HMDB0035547 (6,8-Heptacosanedione)

SMILES for HMDB0035547 (6,8-Heptacosanedione)

INCHI for HMDB0035547 (6,8-Heptacosanedione)

Structure for HMDB0035547 (6,8-Heptacosanedione)

3D Structure for HMDB0035547 (6,8-Heptacosanedione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra