Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:33:46 UTC

Update Date

2022-03-07 02:54:33 UTC

HMDB ID

HMDB0035553

Secondary Accession Numbers

HMDB35553

Metabolite Identification

Common Name

5,7-Hexacosanedione

Description

5,7-Hexacosanedione 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. 5,7-Hexacosanedione has been detected, but not quantified in, fats and oils. This could make 5,7-hexacosanedione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5,7-Hexacosanedione.

Structure

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


  Mrv0541 05061308332D          

 28 27  0  0  0  0            999 V2000
  -11.7414   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0270   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4059   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6914   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5980   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8836   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1691   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4546   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7401   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0257   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5967   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4533   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624   -5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -5.1927    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 20  1  0  0  0  0
 22  6  1  0  0  0  0
 23 21  1  0  0  0  0
 25 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  2  0  0  0  0
 28 26  2  0  0  0  0
M  END

HMDB0035553
     RDKit          3D
5,7-Hexacosanedione
 78 77  0  0  0  0  0  0  0  0999 V2000
   10.6571   -0.8473    0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9549   -1.2885   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6987   -0.4133   -0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0956    1.0134   -1.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0486    2.0517   -1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0329    2.0507   -2.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    0.9415   -2.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2444    0.7717   -0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3449   -0.4230   -1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449   -0.6722    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    0.4588    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8516    0.1683    1.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0867   -1.0963    1.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325   -1.2436    0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1403   -0.2829    0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156   -0.4364    2.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050    0.4583    2.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0276    0.0835    1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2850    0.9324    1.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2352    0.5169    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8384    0.3265   -0.8912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6594    0.3373    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4429    0.0110   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9042    0.1334   -1.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8332   -0.4484   -0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5501   -0.7473   -1.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9531   -1.2463   -1.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6886   -0.1657   -0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9637   -1.7972    1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5583   -0.2262    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9225   -0.3076    1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6566   -2.3504   -0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5939   -1.1826   -1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3428   -0.7297   -1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9170   -0.6531   -0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8213    1.2088   -0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7906    1.1466   -1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5933    2.2499   -0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6248    3.0459   -1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4322    3.0211   -2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5743    2.1264   -3.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4371   -0.0155   -2.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440    1.2290   -2.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5872    1.6569   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397    0.6126   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6769   -0.2023   -2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9629   -1.3098   -1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128   -0.9343    0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417   -1.6091   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1889    1.3821    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658    0.6458   -0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2650    1.0502    1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351    0.0445    2.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -1.2453    2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7817   -1.9678    1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3970   -2.2820    0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -1.1973   -0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7934   -0.5331   -0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340    0.7684    0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534   -1.5114    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917   -0.2228    2.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4587    0.4613    3.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    1.5119    1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5960    0.2076    0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2615   -0.9944    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6644    0.8012    2.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9574    2.0087    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7881   -0.4755    1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0529    1.2737    1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7809   -1.4179    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3599    0.3042    0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6789    0.1596   -2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9705   -1.4750   -2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4547   -1.3650   -2.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9284   -2.1978   -0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7515   -0.4674    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7033    0.0264   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1355    0.7838   -0.7817 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
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  0
 19 67  1  0
 22 68  1  0
 22 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 28 77  1  0
 28 78  1  0
M  END


  Mrv0541 05061308332D          

 28 27  0  0  0  0            999 V2000
  -11.7414   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0270   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4059   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6914   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5980   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8836   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1691   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4546   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7401   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0257   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5967   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4533   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624   -5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -5.1927    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 20  1  0  0  0  0
 22  6  1  0  0  0  0
 23 21  1  0  0  0  0
 25 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  2  0  0  0  0
 28 26  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035553

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H50O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(28)24-25(27)22-6-4-2/h3-24H2,1-2H3

> <INCHI_KEY>
YQRDDYBTAIQGSK-UHFFFAOYSA-N

> <FORMULA>
C26H50O2

> <MOLECULAR_WEIGHT>
394.674

> <EXACT_MASS>
394.381080844

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
53.863234402723734

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexacosane-5,7-dione

> <ALOGPS_LOGP>
9.20

> <JCHEM_LOGP>
10.176010106

> <ALOGPS_LOGS>
-7.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.812493656657729

> <JCHEM_PKA_STRONGEST_BASIC>
-7.189170246119984

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
122.76279999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.50e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexacosane-5,7-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035553
     RDKit          3D
5,7-Hexacosanedione
 78 77  0  0  0  0  0  0  0  0999 V2000
   10.6571   -0.8473    0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9549   -1.2885   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6987   -0.4133   -0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0956    1.0134   -1.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0486    2.0517   -1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0329    2.0507   -2.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    0.9415   -2.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2444    0.7717   -0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3449   -0.4230   -1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449   -0.6722    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    0.4588    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8516    0.1683    1.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0867   -1.0963    1.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325   -1.2436    0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1403   -0.2829    0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156   -0.4364    2.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050    0.4583    2.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0276    0.0835    1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2850    0.9324    1.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2352    0.5169    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8384    0.3265   -0.8912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6594    0.3373    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4429    0.0110   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9042    0.1334   -1.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8332   -0.4484   -0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5501   -0.7473   -1.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9531   -1.2463   -1.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6886   -0.1657   -0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9637   -1.7972    1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5583   -0.2262    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9225   -0.3076    1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6566   -2.3504   -0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5939   -1.1826   -1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3428   -0.7297   -1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9170   -0.6531   -0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8213    1.2088   -0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7906    1.1466   -1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5933    2.2499   -0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6248    3.0459   -1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4322    3.0211   -2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5743    2.1264   -3.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4371   -0.0155   -2.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440    1.2290   -2.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5872    1.6569   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397    0.6126   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6769   -0.2023   -2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9629   -1.3098   -1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128   -0.9343    0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417   -1.6091   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1889    1.3821    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658    0.6458   -0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2650    1.0502    1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351    0.0445    2.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -1.2453    2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7817   -1.9678    1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3970   -2.2820    0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -1.1973   -0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7934   -0.5331   -0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340    0.7684    0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534   -1.5114    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917   -0.2228    2.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4587    0.4613    3.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    1.5119    1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5960    0.2076    0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2615   -0.9944    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6644    0.8012    2.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9574    2.0087    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7881   -0.4755    1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0529    1.2737    1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7809   -1.4179    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3599    0.3042    0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6789    0.1596   -2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9705   -1.4750   -2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4547   -1.3650   -2.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9284   -2.1978   -0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7515   -0.4674    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7033    0.0264   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1355    0.7838   -0.7817 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
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  0
 19 67  1  0
 22 68  1  0
 22 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 28 77  1  0
 28 78  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     -21.917 -12.003   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.425 -11.233   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -20.584 -11.233   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.091 -12.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -19.250 -12.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.757 -11.233   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -17.916 -11.233   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -16.583 -12.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -15.249 -11.233   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -13.915 -12.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.582 -11.233   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.248 -12.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.914 -11.233   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.581 -12.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.247 -11.233   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.913 -12.003   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.579 -11.233   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.246 -12.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.912 -11.233   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.578 -12.003   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.755 -11.233   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.424 -12.003   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.089 -12.003   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.756 -12.003   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.090 -11.233   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.423 -11.233   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.090  -9.693   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       3.423  -9.693   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   22                                                       
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   21                                                       
CONECT   21   20   23                                                       
CONECT   22    6   25                                                       
CONECT   23   21   26                                                       
CONECT   24   25   26                                                       
CONECT   25   22   24   27                                                  
CONECT   26   23   24   28                                                  
CONECT   27   25                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

COMPND    HMDB0035553
HETATM    1  C1  UNL     1      10.657  -0.847   0.545  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.955  -1.289  -0.712  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.699  -0.413  -0.871  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.096   1.013  -1.002  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.049   2.052  -1.073  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.033   2.051  -2.125  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.061   0.941  -2.214  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.244   0.772  -0.941  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.345  -0.423  -1.143  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.545  -0.672   0.081  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.620   0.459   0.398  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.852   0.168   1.685  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.087  -1.096   1.622  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.032  -1.244   0.608  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.140  -0.283   0.721  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.816  -0.436   2.058  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.005   0.458   2.175  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.028   0.084   1.125  1.00  0.00           C  
HETATM   19  C19 UNL     1      -5.285   0.932   1.284  1.00  0.00           C  
HETATM   20  C20 UNL     1      -6.235   0.517   0.231  1.00  0.00           C  
HETATM   21  O1  UNL     1      -5.838   0.326  -0.891  1.00  0.00           O  
HETATM   22  C21 UNL     1      -7.659   0.337   0.578  1.00  0.00           C  
HETATM   23  C22 UNL     1      -8.443   0.011  -0.635  1.00  0.00           C  
HETATM   24  O2  UNL     1      -7.904   0.133  -1.722  1.00  0.00           O  
HETATM   25  C23 UNL     1      -9.833  -0.448  -0.466  1.00  0.00           C  
HETATM   26  C24 UNL     1     -10.550  -0.747  -1.746  1.00  0.00           C  
HETATM   27  C25 UNL     1     -11.953  -1.246  -1.480  1.00  0.00           C  
HETATM   28  C26 UNL     1     -12.689  -0.166  -0.719  1.00  0.00           C  
HETATM   29  H1  UNL     1      10.964  -1.797   1.085  1.00  0.00           H  
HETATM   30  H2  UNL     1      11.558  -0.226   0.353  1.00  0.00           H  
HETATM   31  H3  UNL     1       9.922  -0.308   1.179  1.00  0.00           H  
HETATM   32  H4  UNL     1       9.657  -2.350  -0.641  1.00  0.00           H  
HETATM   33  H5  UNL     1      10.594  -1.183  -1.614  1.00  0.00           H  
HETATM   34  H6  UNL     1       8.343  -0.730  -1.906  1.00  0.00           H  
HETATM   35  H7  UNL     1       7.917  -0.653  -0.165  1.00  0.00           H  
HETATM   36  H8  UNL     1       9.821   1.209  -0.150  1.00  0.00           H  
HETATM   37  H9  UNL     1       9.791   1.147  -1.902  1.00  0.00           H  
HETATM   38  H10 UNL     1       7.593   2.250  -0.039  1.00  0.00           H  
HETATM   39  H11 UNL     1       8.625   3.046  -1.207  1.00  0.00           H  
HETATM   40  H12 UNL     1       6.432   3.021  -2.126  1.00  0.00           H  
HETATM   41  H13 UNL     1       7.574   2.126  -3.115  1.00  0.00           H  
HETATM   42  H14 UNL     1       6.437  -0.016  -2.531  1.00  0.00           H  
HETATM   43  H15 UNL     1       5.244   1.229  -2.984  1.00  0.00           H  
HETATM   44  H16 UNL     1       4.587   1.657  -0.785  1.00  0.00           H  
HETATM   45  H17 UNL     1       5.840   0.613  -0.046  1.00  0.00           H  
HETATM   46  H18 UNL     1       3.677  -0.202  -2.029  1.00  0.00           H  
HETATM   47  H19 UNL     1       4.963  -1.310  -1.419  1.00  0.00           H  
HETATM   48  H20 UNL     1       4.213  -0.934   0.931  1.00  0.00           H  
HETATM   49  H21 UNL     1       2.942  -1.609  -0.098  1.00  0.00           H  
HETATM   50  H22 UNL     1       3.189   1.382   0.619  1.00  0.00           H  
HETATM   51  H23 UNL     1       1.966   0.646  -0.448  1.00  0.00           H  
HETATM   52  H24 UNL     1       1.265   1.050   1.923  1.00  0.00           H  
HETATM   53  H25 UNL     1       2.635   0.044   2.472  1.00  0.00           H  
HETATM   54  H26 UNL     1       0.634  -1.245   2.647  1.00  0.00           H  
HETATM   55  H27 UNL     1       1.782  -1.968   1.526  1.00  0.00           H  
HETATM   56  H28 UNL     1      -0.397  -2.282   0.707  1.00  0.00           H  
HETATM   57  H29 UNL     1       0.444  -1.197  -0.418  1.00  0.00           H  
HETATM   58  H30 UNL     1      -1.793  -0.533  -0.138  1.00  0.00           H  
HETATM   59  H31 UNL     1      -0.834   0.768   0.609  1.00  0.00           H  
HETATM   60  H32 UNL     1      -2.153  -1.511   2.185  1.00  0.00           H  
HETATM   61  H33 UNL     1      -1.092  -0.223   2.896  1.00  0.00           H  
HETATM   62  H34 UNL     1      -3.459   0.461   3.192  1.00  0.00           H  
HETATM   63  H35 UNL     1      -2.691   1.512   1.891  1.00  0.00           H  
HETATM   64  H36 UNL     1      -3.596   0.208   0.125  1.00  0.00           H  
HETATM   65  H37 UNL     1      -4.262  -0.994   1.264  1.00  0.00           H  
HETATM   66  H38 UNL     1      -5.664   0.801   2.308  1.00  0.00           H  
HETATM   67  H39 UNL     1      -4.957   2.009   1.130  1.00  0.00           H  
HETATM   68  H40 UNL     1      -7.788  -0.476   1.357  1.00  0.00           H  
HETATM   69  H41 UNL     1      -8.053   1.274   1.047  1.00  0.00           H  
HETATM   70  H42 UNL     1      -9.781  -1.418   0.108  1.00  0.00           H  
HETATM   71  H43 UNL     1     -10.360   0.304   0.158  1.00  0.00           H  
HETATM   72  H44 UNL     1     -10.679   0.160  -2.385  1.00  0.00           H  
HETATM   73  H45 UNL     1      -9.970  -1.475  -2.341  1.00  0.00           H  
HETATM   74  H46 UNL     1     -12.455  -1.365  -2.462  1.00  0.00           H  
HETATM   75  H47 UNL     1     -11.928  -2.198  -0.906  1.00  0.00           H  
HETATM   76  H48 UNL     1     -12.751  -0.467   0.359  1.00  0.00           H  
HETATM   77  H49 UNL     1     -13.703   0.026  -1.144  1.00  0.00           H  
HETATM   78  H50 UNL     1     -12.136   0.784  -0.782  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8   42   43
CONECT    8    9   44   45
CONECT    9   10   46   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   54   55
CONECT   14   15   56   57
CONECT   15   16   58   59
CONECT   16   17   60   61
CONECT   17   18   62   63
CONECT   18   19   64   65
CONECT   19   20   66   67
CONECT   20   21   21   22
CONECT   22   23   68   69
CONECT   23   24   24   25
CONECT   25   26   70   71
CONECT   26   27   72   73
CONECT   27   28   74   75
CONECT   28   76   77   78
END

HMDB0035553
     RDKit          3D
5,7-Hexacosanedione
 78 77  0  0  0  0  0  0  0  0999 V2000
   10.6571   -0.8473    0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9549   -1.2885   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6987   -0.4133   -0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0956    1.0134   -1.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0486    2.0517   -1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0329    2.0507   -2.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    0.9415   -2.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2444    0.7717   -0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3449   -0.4230   -1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449   -0.6722    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    0.4588    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8516    0.1683    1.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0867   -1.0963    1.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325   -1.2436    0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1403   -0.2829    0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156   -0.4364    2.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050    0.4583    2.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0276    0.0835    1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2850    0.9324    1.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2352    0.5169    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8384    0.3265   -0.8912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6594    0.3373    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4429    0.0110   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9042    0.1334   -1.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8332   -0.4484   -0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5501   -0.7473   -1.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9531   -1.2463   -1.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6886   -0.1657   -0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9637   -1.7972    1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5583   -0.2262    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9225   -0.3076    1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6566   -2.3504   -0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5939   -1.1826   -1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3428   -0.7297   -1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9170   -0.6531   -0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8213    1.2088   -0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7906    1.1466   -1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5933    2.2499   -0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6248    3.0459   -1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4322    3.0211   -2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5743    2.1264   -3.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4371   -0.0155   -2.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440    1.2290   -2.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5872    1.6569   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397    0.6126   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6769   -0.2023   -2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9629   -1.3098   -1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128   -0.9343    0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417   -1.6091   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1889    1.3821    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658    0.6458   -0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2650    1.0502    1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351    0.0445    2.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -1.2453    2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7817   -1.9678    1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3970   -2.2820    0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -1.1973   -0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7934   -0.5331   -0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340    0.7684    0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534   -1.5114    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917   -0.2228    2.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4587    0.4613    3.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    1.5119    1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5960    0.2076    0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2615   -0.9944    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6644    0.8012    2.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9574    2.0087    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7881   -0.4755    1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0529    1.2737    1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7809   -1.4179    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3599    0.3042    0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6789    0.1596   -2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9705   -1.4750   -2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4547   -1.3650   -2.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9284   -2.1978   -0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7515   -0.4674    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7033    0.0264   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1355    0.7838   -0.7817 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
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  0
 19 67  1  0
 22 68  1  0
 22 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 28 77  1  0
 28 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₅₀O₂

Average Molecular Weight

394.674

Monoisotopic Molecular Weight

394.381080844

IUPAC Name

hexacosane-5,7-dione

Traditional Name

hexacosane-5,7-dione

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCC

InChI Identifier

InChI=1S/C26H50O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(28)24-25(27)22-6-4-2/h3-24H2,1-2H3

InChI Key

YQRDDYBTAIQGSK-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: HMDB0035553)

Cellular substructure

Membrane (HMDB: HMDB0035553)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035553)

Source

Exogenous

Food

Food (HMDB: HMDB0035553)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Not Available

Nutrient (HMDB: HMDB0035553)

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	2.5e-05 g/L	ALOGPS
logP	9.2	ALOGPS
logP	10.18	ChemAxon
logS	-7.2	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	23	ChemAxon
Refractivity	122.76 m³·mol⁻¹	ChemAxon
Polarizability	53.86 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]+	204.156	30932474
DeepCCS	[M-H]-	201.606	30932474
DeepCCS	[M-2H]-	234.808	30932474
DeepCCS	[M+Na]+	210.625	30932474
AllCCS	[M+H]+	220.0	32859911
AllCCS	[M+H-H2O]+	217.9	32859911
AllCCS	[M+NH4]+	222.0	32859911
AllCCS	[M+Na]+	222.6	32859911
AllCCS	[M-H]-	204.5	32859911
AllCCS	[M+Na-2H]-	207.3	32859911
AllCCS	[M+HCOO]-	210.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5,7-Hexacosanedione	CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCC	3386.0	Standard polar	33892256
5,7-Hexacosanedione	CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCC	2877.8	Standard non polar	33892256
5,7-Hexacosanedione	CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCC	2892.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5,7-Hexacosanedione,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=CC(=O)CCCC)O[Si](C)(C)C	3061.0	Semi standard non polar	33892256
5,7-Hexacosanedione,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=CC(=O)CCCC)O[Si](C)(C)C	2933.9	Standard non polar	33892256
5,7-Hexacosanedione,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCC=C(CC(=O)CCCC)O[Si](C)(C)C	3040.4	Semi standard non polar	33892256
5,7-Hexacosanedione,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCC=C(CC(=O)CCCC)O[Si](C)(C)C	2964.8	Standard non polar	33892256
5,7-Hexacosanedione,1TMS,isomer #3	CCCC=C(CC(=O)CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C	3035.4	Semi standard non polar	33892256
5,7-Hexacosanedione,1TMS,isomer #3	CCCC=C(CC(=O)CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C	2964.5	Standard non polar	33892256
5,7-Hexacosanedione,1TMS,isomer #4	CCCCCCCCCCCCCCCCCCCC(=O)C=C(CCCC)O[Si](C)(C)C	3057.8	Semi standard non polar	33892256
5,7-Hexacosanedione,1TMS,isomer #4	CCCCCCCCCCCCCCCCCCCC(=O)C=C(CCCC)O[Si](C)(C)C	2937.9	Standard non polar	33892256
5,7-Hexacosanedione,2TMS,isomer #1	CCCC=C(C=C(CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3123.5	Semi standard non polar	33892256
5,7-Hexacosanedione,2TMS,isomer #1	CCCC=C(C=C(CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3024.1	Standard non polar	33892256
5,7-Hexacosanedione,2TMS,isomer #2	CCCC=C(CC(=CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3107.9	Semi standard non polar	33892256
5,7-Hexacosanedione,2TMS,isomer #2	CCCC=C(CC(=CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3024.7	Standard non polar	33892256
5,7-Hexacosanedione,2TMS,isomer #3	CCCCCCCCCCCCCCCCCCC=C(C=C(CCCC)O[Si](C)(C)C)O[Si](C)(C)C	3111.9	Semi standard non polar	33892256
5,7-Hexacosanedione,2TMS,isomer #3	CCCCCCCCCCCCCCCCCCC=C(C=C(CCCC)O[Si](C)(C)C)O[Si](C)(C)C	3022.3	Standard non polar	33892256
5,7-Hexacosanedione,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=CC(=O)CCCC)O[Si](C)(C)C(C)(C)C	3320.7	Semi standard non polar	33892256
5,7-Hexacosanedione,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=CC(=O)CCCC)O[Si](C)(C)C(C)(C)C	3072.9	Standard non polar	33892256
5,7-Hexacosanedione,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCC=C(CC(=O)CCCC)O[Si](C)(C)C(C)(C)C	3286.1	Semi standard non polar	33892256
5,7-Hexacosanedione,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCC=C(CC(=O)CCCC)O[Si](C)(C)C(C)(C)C	3078.6	Standard non polar	33892256
5,7-Hexacosanedione,1TBDMS,isomer #3	CCCC=C(CC(=O)CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3286.5	Semi standard non polar	33892256
5,7-Hexacosanedione,1TBDMS,isomer #3	CCCC=C(CC(=O)CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3081.7	Standard non polar	33892256
5,7-Hexacosanedione,1TBDMS,isomer #4	CCCCCCCCCCCCCCCCCCCC(=O)C=C(CCCC)O[Si](C)(C)C(C)(C)C	3313.2	Semi standard non polar	33892256
5,7-Hexacosanedione,1TBDMS,isomer #4	CCCCCCCCCCCCCCCCCCCC(=O)C=C(CCCC)O[Si](C)(C)C(C)(C)C	3075.7	Standard non polar	33892256
5,7-Hexacosanedione,2TBDMS,isomer #1	CCCC=C(C=C(CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3676.7	Semi standard non polar	33892256
5,7-Hexacosanedione,2TBDMS,isomer #1	CCCC=C(C=C(CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3319.8	Standard non polar	33892256
5,7-Hexacosanedione,2TBDMS,isomer #2	CCCC=C(CC(=CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3611.6	Semi standard non polar	33892256
5,7-Hexacosanedione,2TBDMS,isomer #2	CCCC=C(CC(=CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3307.7	Standard non polar	33892256
5,7-Hexacosanedione,2TBDMS,isomer #3	CCCCCCCCCCCCCCCCCCC=C(C=C(CCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3666.1	Semi standard non polar	33892256
5,7-Hexacosanedione,2TBDMS,isomer #3	CCCCCCCCCCCCCCCCCCC=C(C=C(CCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3316.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-Hexacosanedione GC-MS (Non-derivatized) - 70eV, Positive	splash10-002r-4964000000-3534845d47ee580cea0e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-Hexacosanedione 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 - 5,7-Hexacosanedione 10V, Positive-QTOF	splash10-0002-1019000000-0174de112493b90f5c77	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Hexacosanedione 20V, Positive-QTOF	splash10-00ks-9372000000-bc091e12592ba4876140	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Hexacosanedione 40V, Positive-QTOF	splash10-0006-9470000000-59aeb2f7e11324ff0dd4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Hexacosanedione 10V, Negative-QTOF	splash10-0006-0009000000-92781b2f95bb8c6ddc0d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Hexacosanedione 20V, Negative-QTOF	splash10-0006-4229000000-aac8d20fc4012868d555	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Hexacosanedione 40V, Negative-QTOF	splash10-0a4j-9112000000-58509552f5d14b8f9e71	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Hexacosanedione 10V, Positive-QTOF	splash10-056s-2009000000-059eb006b81c50a8e992	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Hexacosanedione 20V, Positive-QTOF	splash10-0a6s-6239000000-7b694424d9011260f155	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Hexacosanedione 40V, Positive-QTOF	splash10-0a4i-9100000000-a70ad2e47e73d96c7da4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Hexacosanedione 10V, Negative-QTOF	splash10-0006-0009000000-f3ad2cc352f77f1c7735	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Hexacosanedione 20V, Negative-QTOF	splash10-002f-4219000000-586efad1769115fea805	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Hexacosanedione 40V, Negative-QTOF	splash10-052p-9002000000-2537b126437771877152	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

FDB014245

KNApSAcK ID

Not Available

Chemspider ID

30777117

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751797

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 5,7-Hexacosanedione (HMDB0035553)

MOL for HMDB0035553 (5,7-Hexacosanedione)

3D MOL for HMDB0035553 (5,7-Hexacosanedione)

3D SDF for HMDB0035553 (5,7-Hexacosanedione)

3D-SDF for HMDB0035553 (5,7-Hexacosanedione)

PDB for HMDB0035553 (5,7-Hexacosanedione)

3D PDB for HMDB0035553 (5,7-Hexacosanedione)

SMILES for HMDB0035553 (5,7-Hexacosanedione)

INCHI for HMDB0035553 (5,7-Hexacosanedione)

Structure for HMDB0035553 (5,7-Hexacosanedione)

3D Structure for HMDB0035553 (5,7-Hexacosanedione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra