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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:04 UTC

Update Date

2022-03-07 02:52:23 UTC

HMDB ID

HMDB0029997

Secondary Accession Numbers

HMDB29997

Metabolite Identification

Common Name

10,12-Heptacosanedione

Description

10,12-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. Based on a literature review very few articles have been published on 10,12-Heptacosanedione.

Structure

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


  Mrv0541 02241208462D          

 29 28  0  0  0  0            999 V2000
    5.5689   -2.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439   -2.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3313   -2.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5063   -2.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938   -1.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688   -1.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563   -0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313   -0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563    1.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813    1.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938    2.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9188    2.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3313    1.4286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3313    2.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1563    2.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5689    3.5722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5689    2.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1563    1.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5689    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1563    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5689   -0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1563   -1.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5689   -2.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1563   -2.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5689   -3.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

HMDB0029997
     RDKit          3D
10,12-Heptacosanedione
 81 80  0  0  0  0  0  0  0  0999 V2000
  -10.1133   -0.6472   -2.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8793    0.2414   -2.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8712    0.2863    1.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3006   -0.1718    4.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3875    0.7582    3.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1090   -0.1971   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7759   -1.2540   -2.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1351   -0.7848   -3.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1166   -0.7301   -1.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4816   -0.2850   -2.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4760   -0.2112   -1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0826    0.7669   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0920    0.8358    0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4435    1.2630    0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6681   -0.6534   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0
  4  5  1  0
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 29 81  1  0
M  END


  Mrv0541 02241208462D          

 29 28  0  0  0  0            999 V2000
    5.5689   -2.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439   -2.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0938   -1.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0029997

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC

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

> <INCHI_KEY>
SMZYJVMNHONWKX-UHFFFAOYSA-N

> <FORMULA>
C27H52O2

> <MOLECULAR_WEIGHT>
408.7006

> <EXACT_MASS>
408.396730908

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
55.92521956384619

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptacosane-10,12-dione

> <ALOGPS_LOGP>
9.30

> <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>
7.785608846021204

> <JCHEM_PKA_STRONGEST_BASIC>
-7.189171717423145

> <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-10,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029997
     RDKit          3D
10,12-Heptacosanedione
 81 80  0  0  0  0  0  0  0  0999 V2000
  -10.1133   -0.6472   -2.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8793    0.2414   -2.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6789   -0.6186   -2.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3801    0.1206   -2.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1382    0.7421   -0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1292   -0.3373    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8712    0.2863    1.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8730   -0.8322    2.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5992   -0.4869    3.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3006   -0.1718    4.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3875    0.7582    3.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6034    0.2084    2.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639    1.2731    2.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9581    0.7543    0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123   -0.3210    1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970   -0.8064    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3756   -1.7041   -0.5680 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090   -0.1971   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617   -0.8593   -1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898   -1.8087   -1.7805 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1926   -0.3475   -1.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7759   -1.2540   -2.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1351   -0.7848   -3.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1166   -0.7301   -1.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4816   -0.2850   -2.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4760   -0.2112   -1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0826    0.7669   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0920    0.8358    0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4435    1.2630    0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6681   -0.6534   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7319   -0.3134   -3.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8437   -1.7033   -2.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8462    0.6418   -1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9550    1.1026   -2.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7427   -1.0191   -3.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7332   -1.4989   -1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2693    0.8688   -3.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5563   -0.6340   -2.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1979    1.3039   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9494    1.4879   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2588   -0.9907   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0919   -0.8542    0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    0.9100    1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7835    0.9632    1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1779   -1.6405    2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8736   -1.3587    2.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1262   -1.2619    4.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3181    0.4210    4.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4972    0.2631    5.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7555   -1.1608    4.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9269    1.7009    3.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5961    1.1210    4.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225   -0.2939    1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8579   -0.5679    3.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501    1.6296    2.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3401    2.1679    1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189    1.6145    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6736    0.3895    0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6346   -1.1674    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943    0.0227    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639   -0.1199    0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229    0.8750   -0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644   -0.2665   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0704    0.6881   -2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9184   -2.2551   -2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872   -1.4351   -3.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5395   -1.5004   -3.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    0.2188   -3.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1482   -1.6411   -1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7560    0.1073   -1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8482   -1.1154   -3.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4330    0.6303   -3.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5555   -1.2353   -0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4560    0.0662   -1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.6127    0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0601    1.7739   -0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7507    1.6700    1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260   -0.0894    1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3680    2.0891   -0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0785    1.4917    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8752    0.3650   -0.1742 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  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 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
 18 61  1  0
 18 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 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                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      10.395  -5.333   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.855  -5.333   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.085  -4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.545  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.775  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.235  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.465  -1.332   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.925  -1.332   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.155   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.385   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.155   1.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.695   1.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.465   2.667   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.005   2.667   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.775   4.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.315   4.001   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -8.085   2.667   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -8.085   5.336   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.625   5.336   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -10.395   6.668   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -10.395   4.001   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.625   2.667   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.395   1.335   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.625   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.395  -1.332   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.625  -2.667   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.395  -4.001   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.625  -5.333   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.395  -6.668   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

COMPND    HMDB0029997
HETATM    1  C1  UNL     1     -10.113  -0.647  -2.296  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.879   0.241  -2.139  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.679  -0.619  -2.377  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.380   0.121  -2.258  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.138   0.742  -0.916  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.129  -0.337   0.153  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.871   0.286   1.530  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.873  -0.832   2.540  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.599  -0.487   3.927  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.301  -0.172   4.468  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.388   0.758   3.830  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.603   0.208   2.649  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.764   1.273   2.008  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.958   0.754   0.840  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.012  -0.321   1.264  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.797  -0.806   0.133  1.00  0.00           C  
HETATM   17  O1  UNL     1       0.376  -1.704  -0.568  1.00  0.00           O  
HETATM   18  C17 UNL     1       2.109  -0.197  -0.128  1.00  0.00           C  
HETATM   19  C18 UNL     1       2.862  -0.859  -1.215  1.00  0.00           C  
HETATM   20  O2  UNL     1       2.390  -1.809  -1.780  1.00  0.00           O  
HETATM   21  C19 UNL     1       4.193  -0.347  -1.592  1.00  0.00           C  
HETATM   22  C20 UNL     1       4.776  -1.254  -2.647  1.00  0.00           C  
HETATM   23  C21 UNL     1       6.135  -0.785  -3.095  1.00  0.00           C  
HETATM   24  C22 UNL     1       7.117  -0.730  -1.943  1.00  0.00           C  
HETATM   25  C23 UNL     1       8.482  -0.285  -2.412  1.00  0.00           C  
HETATM   26  C24 UNL     1       9.476  -0.211  -1.284  1.00  0.00           C  
HETATM   27  C25 UNL     1       9.083   0.767  -0.206  1.00  0.00           C  
HETATM   28  C26 UNL     1      10.092   0.836   0.903  1.00  0.00           C  
HETATM   29  C27 UNL     1      11.444   1.263   0.360  1.00  0.00           C  
HETATM   30  H1  UNL     1     -10.668  -0.653  -1.342  1.00  0.00           H  
HETATM   31  H2  UNL     1     -10.732  -0.313  -3.150  1.00  0.00           H  
HETATM   32  H3  UNL     1      -9.844  -1.703  -2.507  1.00  0.00           H  
HETATM   33  H4  UNL     1      -8.846   0.642  -1.108  1.00  0.00           H  
HETATM   34  H5  UNL     1      -8.955   1.103  -2.815  1.00  0.00           H  
HETATM   35  H6  UNL     1      -7.743  -1.019  -3.423  1.00  0.00           H  
HETATM   36  H7  UNL     1      -7.733  -1.499  -1.706  1.00  0.00           H  
HETATM   37  H8  UNL     1      -6.269   0.869  -3.068  1.00  0.00           H  
HETATM   38  H9  UNL     1      -5.556  -0.634  -2.424  1.00  0.00           H  
HETATM   39  H10 UNL     1      -5.198   1.304  -0.929  1.00  0.00           H  
HETATM   40  H11 UNL     1      -6.949   1.488  -0.712  1.00  0.00           H  
HETATM   41  H12 UNL     1      -5.259  -0.991  -0.062  1.00  0.00           H  
HETATM   42  H13 UNL     1      -7.092  -0.854   0.194  1.00  0.00           H  
HETATM   43  H14 UNL     1      -5.001   0.910   1.475  1.00  0.00           H  
HETATM   44  H15 UNL     1      -6.783   0.963   1.756  1.00  0.00           H  
HETATM   45  H16 UNL     1      -5.178  -1.640   2.141  1.00  0.00           H  
HETATM   46  H17 UNL     1      -6.874  -1.359   2.503  1.00  0.00           H  
HETATM   47  H18 UNL     1      -6.126  -1.262   4.638  1.00  0.00           H  
HETATM   48  H19 UNL     1      -6.318   0.421   4.145  1.00  0.00           H  
HETATM   49  H20 UNL     1      -4.497   0.263   5.532  1.00  0.00           H  
HETATM   50  H21 UNL     1      -3.755  -1.161   4.733  1.00  0.00           H  
HETATM   51  H22 UNL     1      -3.927   1.701   3.520  1.00  0.00           H  
HETATM   52  H23 UNL     1      -2.596   1.121   4.549  1.00  0.00           H  
HETATM   53  H24 UNL     1      -3.222  -0.294   1.937  1.00  0.00           H  
HETATM   54  H25 UNL     1      -1.858  -0.568   3.113  1.00  0.00           H  
HETATM   55  H26 UNL     1      -1.050   1.630   2.808  1.00  0.00           H  
HETATM   56  H27 UNL     1      -2.340   2.168   1.718  1.00  0.00           H  
HETATM   57  H28 UNL     1      -0.419   1.614   0.379  1.00  0.00           H  
HETATM   58  H29 UNL     1      -1.674   0.389   0.053  1.00  0.00           H  
HETATM   59  H30 UNL     1      -0.635  -1.167   1.672  1.00  0.00           H  
HETATM   60  H31 UNL     1       0.594   0.023   2.123  1.00  0.00           H  
HETATM   61  H32 UNL     1       2.764  -0.120   0.763  1.00  0.00           H  
HETATM   62  H33 UNL     1       1.923   0.875  -0.436  1.00  0.00           H  
HETATM   63  H34 UNL     1       4.864  -0.266  -0.704  1.00  0.00           H  
HETATM   64  H35 UNL     1       4.070   0.688  -2.022  1.00  0.00           H  
HETATM   65  H36 UNL     1       4.918  -2.255  -2.134  1.00  0.00           H  
HETATM   66  H37 UNL     1       4.087  -1.435  -3.481  1.00  0.00           H  
HETATM   67  H38 UNL     1       6.539  -1.500  -3.850  1.00  0.00           H  
HETATM   68  H39 UNL     1       6.085   0.219  -3.577  1.00  0.00           H  
HETATM   69  H40 UNL     1       7.148  -1.641  -1.341  1.00  0.00           H  
HETATM   70  H41 UNL     1       6.756   0.107  -1.276  1.00  0.00           H  
HETATM   71  H42 UNL     1       8.848  -1.115  -3.086  1.00  0.00           H  
HETATM   72  H43 UNL     1       8.433   0.630  -3.016  1.00  0.00           H  
HETATM   73  H44 UNL     1       9.555  -1.235  -0.842  1.00  0.00           H  
HETATM   74  H45 UNL     1      10.456   0.066  -1.740  1.00  0.00           H  
HETATM   75  H46 UNL     1       8.056   0.613   0.173  1.00  0.00           H  
HETATM   76  H47 UNL     1       9.060   1.774  -0.704  1.00  0.00           H  
HETATM   77  H48 UNL     1       9.751   1.670   1.581  1.00  0.00           H  
HETATM   78  H49 UNL     1      10.226  -0.089   1.470  1.00  0.00           H  
HETATM   79  H50 UNL     1      11.368   2.089  -0.349  1.00  0.00           H  
HETATM   80  H51 UNL     1      12.079   1.492   1.251  1.00  0.00           H  
HETATM   81  H52 UNL     1      11.875   0.365  -0.174  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   17   18
CONECT   18   19   61   62
CONECT   19   20   20   21
CONECT   21   22   63   64
CONECT   22   23   65   66
CONECT   23   24   67   68
CONECT   24   25   69   70
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

HMDB0029997
     RDKit          3D
10,12-Heptacosanedione
 81 80  0  0  0  0  0  0  0  0999 V2000
  -10.1133   -0.6472   -2.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8793    0.2414   -2.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6789   -0.6186   -2.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3801    0.1206   -2.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1382    0.7421   -0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1292   -0.3373    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8712    0.2863    1.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8730   -0.8322    2.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5992   -0.4869    3.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3006   -0.1718    4.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3875    0.7582    3.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6034    0.2084    2.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639    1.2731    2.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9581    0.7543    0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123   -0.3210    1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970   -0.8064    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3756   -1.7041   -0.5680 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090   -0.1971   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617   -0.8593   -1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898   -1.8087   -1.7805 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1926   -0.3475   -1.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7759   -1.2540   -2.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1351   -0.7848   -3.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1166   -0.7301   -1.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4816   -0.2850   -2.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4760   -0.2112   -1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0826    0.7669   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0920    0.8358    0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4435    1.2630    0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6681   -0.6534   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7319   -0.3134   -3.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8437   -1.7033   -2.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8462    0.6418   -1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9550    1.1026   -2.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7427   -1.0191   -3.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7332   -1.4989   -1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2693    0.8688   -3.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5563   -0.6340   -2.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1979    1.3039   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9494    1.4879   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2588   -0.9907   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0919   -0.8542    0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    0.9100    1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7835    0.9632    1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1779   -1.6405    2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8736   -1.3587    2.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1262   -1.2619    4.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3181    0.4210    4.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4972    0.2631    5.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7555   -1.1608    4.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9269    1.7009    3.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5961    1.1210    4.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225   -0.2939    1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8579   -0.5679    3.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501    1.6296    2.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3401    2.1679    1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189    1.6145    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6736    0.3895    0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6346   -1.1674    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943    0.0227    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639   -0.1199    0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229    0.8750   -0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644   -0.2665   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0704    0.6881   -2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9184   -2.2551   -2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872   -1.4351   -3.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5395   -1.5004   -3.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    0.2188   -3.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1482   -1.6411   -1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7560    0.1073   -1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8482   -1.1154   -3.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4330    0.6303   -3.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5555   -1.2353   -0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4560    0.0662   -1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.6127    0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0601    1.7739   -0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7507    1.6700    1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260   -0.0894    1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3680    2.0891   -0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0785    1.4917    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8752    0.3650   -0.1742 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  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 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
 18 61  1  0
 18 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 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-10,12-dione

Traditional Name

heptacosane-10,12-dione

CAS Registry Number

95605-27-9

SMILES

CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC

InChI Identifier

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

InChI Key

SMZYJVMNHONWKX-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: HMDB0029997)

Cellular substructure

Membrane (HMDB: HMDB0029997)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029997)

Source

Endogenous

Endogenous (HMDB: HMDB0029997)

Plant

Plant (HMDB: HMDB0029997)

Exogenous

Food

Food (HMDB: HMDB0029997)

Fruit

Fruits (FooDB: FOOD00871)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	50 - 51 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.4e-06 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.2e-05 g/L	ALOGPS
logP	9.3	ALOGPS
logP	10.62	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	7.79	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	55.93 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	209.64	30932474
DeepCCS	[M-H]-	207.282	30932474
DeepCCS	[M-2H]-	240.272	30932474
DeepCCS	[M+Na]+	215.964	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
10,12-Heptacosanedione	CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC	3490.4	Standard polar	33892256
10,12-Heptacosanedione	CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC	2980.2	Standard non polar	33892256
10,12-Heptacosanedione	CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC	2983.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
10,12-Heptacosanedione,1TMS,isomer #1	CCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCC)O[Si](C)(C)C	3155.8	Semi standard non polar	33892256
10,12-Heptacosanedione,1TMS,isomer #1	CCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCC)O[Si](C)(C)C	3027.3	Standard non polar	33892256
10,12-Heptacosanedione,1TMS,isomer #2	CCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCC)O[Si](C)(C)C	3126.5	Semi standard non polar	33892256
10,12-Heptacosanedione,1TMS,isomer #2	CCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCC)O[Si](C)(C)C	3060.4	Standard non polar	33892256
10,12-Heptacosanedione,1TMS,isomer #3	CCCCCCCCC=C(CC(=O)CCCCCCCCCCCCCCC)O[Si](C)(C)C	3125.8	Semi standard non polar	33892256
10,12-Heptacosanedione,1TMS,isomer #3	CCCCCCCCC=C(CC(=O)CCCCCCCCCCCCCCC)O[Si](C)(C)C	3059.7	Standard non polar	33892256
10,12-Heptacosanedione,1TMS,isomer #4	CCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCC)O[Si](C)(C)C	3155.8	Semi standard non polar	33892256
10,12-Heptacosanedione,1TMS,isomer #4	CCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCC)O[Si](C)(C)C	3026.9	Standard non polar	33892256
10,12-Heptacosanedione,2TMS,isomer #1	CCCCCCCCC=C(C=C(CCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3205.7	Semi standard non polar	33892256
10,12-Heptacosanedione,2TMS,isomer #1	CCCCCCCCC=C(C=C(CCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3109.7	Standard non polar	33892256
10,12-Heptacosanedione,2TMS,isomer #2	CCCCCCCCC=C(CC(=CCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3193.0	Semi standard non polar	33892256
10,12-Heptacosanedione,2TMS,isomer #2	CCCCCCCCC=C(CC(=CCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3101.5	Standard non polar	33892256
10,12-Heptacosanedione,2TMS,isomer #3	CCCCCCCCCCCCCCC=C(C=C(CCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3204.9	Semi standard non polar	33892256
10,12-Heptacosanedione,2TMS,isomer #3	CCCCCCCCCCCCCCC=C(C=C(CCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3109.9	Standard non polar	33892256
10,12-Heptacosanedione,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCC)O[Si](C)(C)C(C)(C)C	3415.0	Semi standard non polar	33892256
10,12-Heptacosanedione,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCC)O[Si](C)(C)C(C)(C)C	3159.3	Standard non polar	33892256
10,12-Heptacosanedione,1TBDMS,isomer #2	CCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCC)O[Si](C)(C)C(C)(C)C	3380.0	Semi standard non polar	33892256
10,12-Heptacosanedione,1TBDMS,isomer #2	CCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCC)O[Si](C)(C)C(C)(C)C	3172.4	Standard non polar	33892256
10,12-Heptacosanedione,1TBDMS,isomer #3	CCCCCCCCC=C(CC(=O)CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3379.3	Semi standard non polar	33892256
10,12-Heptacosanedione,1TBDMS,isomer #3	CCCCCCCCC=C(CC(=O)CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3171.8	Standard non polar	33892256
10,12-Heptacosanedione,1TBDMS,isomer #4	CCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCC)O[Si](C)(C)C(C)(C)C	3415.1	Semi standard non polar	33892256
10,12-Heptacosanedione,1TBDMS,isomer #4	CCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCC)O[Si](C)(C)C(C)(C)C	3159.0	Standard non polar	33892256
10,12-Heptacosanedione,2TBDMS,isomer #1	CCCCCCCCC=C(C=C(CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3763.0	Semi standard non polar	33892256
10,12-Heptacosanedione,2TBDMS,isomer #1	CCCCCCCCC=C(C=C(CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3390.8	Standard non polar	33892256
10,12-Heptacosanedione,2TBDMS,isomer #2	CCCCCCCCC=C(CC(=CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3687.9	Semi standard non polar	33892256
10,12-Heptacosanedione,2TBDMS,isomer #2	CCCCCCCCC=C(CC(=CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3371.5	Standard non polar	33892256
10,12-Heptacosanedione,2TBDMS,isomer #3	CCCCCCCCCCCCCCC=C(C=C(CCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3763.4	Semi standard non polar	33892256
10,12-Heptacosanedione,2TBDMS,isomer #3	CCCCCCCCCCCCCCC=C(C=C(CCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3390.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 10,12-Heptacosanedione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-2944000000-9576f763590390174bad	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,12-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 - 10,12-Heptacosanedione 10V, Positive-QTOF	splash10-0a4i-0325900000-83e87b28b00e0fd2d034	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,12-Heptacosanedione 20V, Positive-QTOF	splash10-052s-2964100000-452dbff2aa306c409c13	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,12-Heptacosanedione 40V, Positive-QTOF	splash10-0gvx-7986000000-78b1126e5a2f79127222	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,12-Heptacosanedione 10V, Negative-QTOF	splash10-0a4i-0110900000-a8f26eedb1c6c4ee35f6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,12-Heptacosanedione 20V, Negative-QTOF	splash10-0a4i-1490500000-e3c2df2c2041214dc19c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,12-Heptacosanedione 40V, Negative-QTOF	splash10-0a4l-9351000000-1ec67aad97ae68fc7f3a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,12-Heptacosanedione 10V, Negative-QTOF	splash10-0a4i-0004900000-9e84322a761948ea7777	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,12-Heptacosanedione 20V, Negative-QTOF	splash10-0a4r-1225900000-bef936ef30d43772e28e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,12-Heptacosanedione 40V, Negative-QTOF	splash10-052b-9577000000-f6bf6b10ec3d06fb424b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,12-Heptacosanedione 10V, Positive-QTOF	splash10-0a4l-3107900000-5dc2fb57e5dca42f1b29	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,12-Heptacosanedione 20V, Positive-QTOF	splash10-05fu-6429200000-971f58eaaea141487f82	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,12-Heptacosanedione 40V, Positive-QTOF	splash10-0a4l-9100000000-5e8e1e75099d99c7fc8b	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001285

KNApSAcK ID

Not Available

Chemspider ID

30776804

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14235516

PDB ID

Not Available

ChEBI ID

172649

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1812891

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 10,12-Heptacosanedione (HMDB0029997)

MOL for HMDB0029997 (10,12-Heptacosanedione)

3D MOL for HMDB0029997 (10,12-Heptacosanedione)

3D SDF for HMDB0029997 (10,12-Heptacosanedione)

3D-SDF for HMDB0029997 (10,12-Heptacosanedione)

PDB for HMDB0029997 (10,12-Heptacosanedione)

3D PDB for HMDB0029997 (10,12-Heptacosanedione)

SMILES for HMDB0029997 (10,12-Heptacosanedione)

INCHI for HMDB0029997 (10,12-Heptacosanedione)

Structure for HMDB0029997 (10,12-Heptacosanedione)

3D Structure for HMDB0029997 (10,12-Heptacosanedione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra