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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:00:11 UTC

Update Date

2022-03-07 02:54:43 UTC

HMDB ID

HMDB0035951

Secondary Accession Numbers

HMDB35951

Metabolite Identification

Common Name

Erucoylacetone

Description

Erucoylacetone 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. Erucoylacetone has been detected, but not quantified in, herbs and spices. This could make erucoylacetone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Erucoylacetone.

Structure

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


  Mrv0541 02241207542D          

 27 26  0  0  0  0            999 V2000
   -1.4289   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8599   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2897   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572    1.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2896    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2896    1.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0058   -0.0006    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  2  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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END

HMDB0035951
     RDKit          3D
Erucoylacetone
 73 72  0  0  0  0  0  0  0  0999 V2000
   -7.0257   -1.1027   -3.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3003   -0.7855   -3.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0643   -1.1656   -1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8938   -0.4018   -0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1167    1.0625   -1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0807    1.9442   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7459    1.9504    0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2687    0.7005    1.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9217    1.0647    3.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7269    0.9145    3.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5617    0.3863    2.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044    1.4670    2.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2349    1.0574    2.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -0.1412    2.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673   -0.4768    1.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6763    0.6271    1.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943    0.2517    1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6054   -0.9551    1.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8376   -1.2315    0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4896   -1.4820   -0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7112   -1.7753   -1.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023   -0.6883   -1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5952    0.3928   -0.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9559   -0.9719   -2.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8469    0.2142   -2.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1440    0.2167   -2.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5033    1.1963   -1.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2612   -1.2796   -4.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3292   -0.2504   -3.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5615   -2.0439   -3.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5320    0.2807   -3.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1348   -1.4296   -3.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8188   -2.2563   -1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9792   -1.0499   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0289   -0.5861   -1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6007   -0.8913   -0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1837    1.3407   -2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1444    1.3290   -0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4187    3.0191   -0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1391    1.8852   -1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9710    2.7711    1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6490    2.3727    1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1588   -0.0056    1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5339    0.1785    1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    1.4645    3.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5412    1.2070    4.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331   -0.0471    1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865   -0.4809    3.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8972    2.3602    2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2214    1.7748    3.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677    1.9268    2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634    0.9816    1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2301   -1.0437    2.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7359    0.0099    3.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259   -0.7000    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059   -1.4387    2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9736    0.9413    2.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339    1.5200    1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.1455    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5091   -0.0241    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9344   -1.8549    1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445   -0.8544    2.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4603   -0.3208    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3980   -2.1131    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7971   -2.3380   -0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9981   -0.5941   -1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1845   -2.6855   -1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4321   -2.0213   -2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6280   -1.1971   -3.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4424   -1.8760   -1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2671   -0.6926   -3.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9871    0.1859   -2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2716    1.1115   -3.5949 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  2  0
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 13 14  1  0
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 17 18  1  0
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 19 20  1  0
 20 21  1  0
 21 22  1  0
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 25 27  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
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 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
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 21 67  1  0
 21 68  1  0
 24 69  1  0
 24 70  1  0
 26 71  1  0
 26 72  1  0
 26 73  1  0
M  END


  Mrv0541 02241207542D          

 27 26  0  0  0  0            999 V2000
   -1.4289   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8599   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2897   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572    1.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2896    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2896    1.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0058   -0.0006    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  2  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
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
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 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035951

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)CC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(27)23-24(2)26/h10-11H,3-9,12-23H2,1-2H3/b11-10-

> <INCHI_KEY>
MDFRVEWZNNVTRI-KHPPLWFESA-N

> <FORMULA>
C25H46O2

> <MOLECULAR_WEIGHT>
378.6315

> <EXACT_MASS>
378.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
50.671865818786536

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(16Z)-pentacos-16-ene-2,4-dione

> <ALOGPS_LOGP>
8.75

> <JCHEM_LOGP>
9.113552602333332

> <ALOGPS_LOGS>
-7.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.060955857244432

> <JCHEM_PKA_STRONGEST_BASIC>
-7.155739597968944

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
119.25249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(16Z)-pentacos-16-ene-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035951
     RDKit          3D
Erucoylacetone
 73 72  0  0  0  0  0  0  0  0999 V2000
   -7.0257   -1.1027   -3.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3003   -0.7855   -3.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0643   -1.1656   -1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8938   -0.4018   -0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1167    1.0625   -1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0807    1.9442   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7459    1.9504    0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2687    0.7005    1.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9217    1.0647    3.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7269    0.9145    3.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5617    0.3863    2.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044    1.4670    2.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2349    1.0574    2.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -0.1412    2.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673   -0.4768    1.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6763    0.6271    1.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943    0.2517    1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6054   -0.9551    1.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8376   -1.2315    0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4896   -1.4820   -0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7112   -1.7753   -1.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023   -0.6883   -1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5952    0.3928   -0.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9559   -0.9719   -2.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8469    0.2142   -2.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1440    0.2167   -2.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5033    1.1963   -1.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2612   -1.2796   -4.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3292   -0.2504   -3.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5615   -2.0439   -3.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5320    0.2807   -3.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1348   -1.4296   -3.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8188   -2.2563   -1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9792   -1.0499   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0289   -0.5861   -1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6007   -0.8913   -0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1837    1.3407   -2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1444    1.3290   -0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4187    3.0191   -0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1391    1.8852   -1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9710    2.7711    1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6490    2.3727    1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1588   -0.0056    1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5339    0.1785    1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    1.4645    3.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5412    1.2070    4.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331   -0.0471    1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865   -0.4809    3.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8972    2.3602    2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2214    1.7748    3.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677    1.9268    2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634    0.9816    1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2301   -1.0437    2.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7359    0.0099    3.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259   -0.7000    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059   -1.4387    2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9736    0.9413    2.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339    1.5200    1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.1455    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5091   -0.0241    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9344   -1.8549    1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445   -0.8544    2.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4603   -0.3208    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3980   -2.1131    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7971   -2.3380   -0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9981   -0.5941   -1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1845   -2.6855   -1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4321   -2.0213   -2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6280   -1.1971   -3.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4424   -1.8760   -1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2671   -0.6926   -3.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9871    0.1859   -2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2716    1.1115   -3.5949 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  2  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  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 24 69  1  0
 24 70  1  0
 26 71  1  0
 26 72  1  0
 26 73  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      -2.667  -2.313   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.333  -1.544   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.001  -2.313   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.336  -1.544   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.670  -2.313   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.004  -1.544   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.338  -2.313   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.673  -1.544   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.007  -2.313   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.344  -1.541   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.344   0.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.010   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.675   0.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.341   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.007   0.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.673   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.338   0.001   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.004   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.331   0.001   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.665   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.999   0.001   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.333   0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.333   2.313   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.670  -0.001   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.007   0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -8.007   2.313   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -9.344  -0.001   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                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

COMPND    HMDB0035951
HETATM    1  C1  UNL     1      -7.026  -1.103  -3.821  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.300  -0.785  -3.042  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.064  -1.166  -1.604  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.894  -0.402  -0.996  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.117   1.062  -1.016  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.081   1.944  -0.456  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.746   1.950   0.974  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.269   0.700   1.638  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.922   1.065   3.046  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.727   0.915   3.530  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.562   0.386   2.813  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.504   1.467   2.813  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.235   1.057   2.098  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.412  -0.141   2.702  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.667  -0.477   1.915  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.676   0.627   1.912  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.894   0.252   1.121  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.605  -0.955   1.640  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.838  -1.231   0.792  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.490  -1.482  -0.632  1.00  0.00           C  
HETATM   21  C21 UNL     1       6.711  -1.775  -1.458  1.00  0.00           C  
HETATM   22  C22 UNL     1       7.702  -0.688  -1.500  1.00  0.00           C  
HETATM   23  O1  UNL     1       7.595   0.393  -0.963  1.00  0.00           O  
HETATM   24  C23 UNL     1       8.956  -0.972  -2.290  1.00  0.00           C  
HETATM   25  C24 UNL     1       9.847   0.214  -2.233  1.00  0.00           C  
HETATM   26  C25 UNL     1      11.144   0.217  -2.922  1.00  0.00           C  
HETATM   27  O2  UNL     1       9.503   1.196  -1.610  1.00  0.00           O  
HETATM   28  H1  UNL     1      -7.261  -1.280  -4.905  1.00  0.00           H  
HETATM   29  H2  UNL     1      -6.329  -0.250  -3.797  1.00  0.00           H  
HETATM   30  H3  UNL     1      -6.561  -2.044  -3.420  1.00  0.00           H  
HETATM   31  H4  UNL     1      -8.532   0.281  -3.148  1.00  0.00           H  
HETATM   32  H5  UNL     1      -9.135  -1.430  -3.413  1.00  0.00           H  
HETATM   33  H6  UNL     1      -7.819  -2.256  -1.586  1.00  0.00           H  
HETATM   34  H7  UNL     1      -8.979  -1.050  -0.986  1.00  0.00           H  
HETATM   35  H8  UNL     1      -6.029  -0.586  -1.726  1.00  0.00           H  
HETATM   36  H9  UNL     1      -6.601  -0.891  -0.090  1.00  0.00           H  
HETATM   37  H10 UNL     1      -7.184   1.341  -2.128  1.00  0.00           H  
HETATM   38  H11 UNL     1      -8.144   1.329  -0.604  1.00  0.00           H  
HETATM   39  H12 UNL     1      -6.419   3.019  -0.710  1.00  0.00           H  
HETATM   40  H13 UNL     1      -5.139   1.885  -1.103  1.00  0.00           H  
HETATM   41  H14 UNL     1      -4.971   2.771   1.196  1.00  0.00           H  
HETATM   42  H15 UNL     1      -6.649   2.373   1.520  1.00  0.00           H  
HETATM   43  H16 UNL     1      -6.159  -0.006   1.800  1.00  0.00           H  
HETATM   44  H17 UNL     1      -4.534   0.179   1.072  1.00  0.00           H  
HETATM   45  H18 UNL     1      -5.716   1.464   3.657  1.00  0.00           H  
HETATM   46  H19 UNL     1      -3.541   1.207   4.589  1.00  0.00           H  
HETATM   47  H20 UNL     1      -2.733  -0.047   1.830  1.00  0.00           H  
HETATM   48  H21 UNL     1      -2.187  -0.481   3.440  1.00  0.00           H  
HETATM   49  H22 UNL     1      -1.897   2.360   2.294  1.00  0.00           H  
HETATM   50  H23 UNL     1      -1.221   1.775   3.834  1.00  0.00           H  
HETATM   51  H24 UNL     1       0.468   1.927   2.268  1.00  0.00           H  
HETATM   52  H25 UNL     1      -0.363   0.982   1.007  1.00  0.00           H  
HETATM   53  H26 UNL     1      -0.230  -1.044   2.701  1.00  0.00           H  
HETATM   54  H27 UNL     1       0.736   0.010   3.746  1.00  0.00           H  
HETATM   55  H28 UNL     1       1.426  -0.700   0.843  1.00  0.00           H  
HETATM   56  H29 UNL     1       2.106  -1.439   2.312  1.00  0.00           H  
HETATM   57  H30 UNL     1       2.974   0.941   2.936  1.00  0.00           H  
HETATM   58  H31 UNL     1       2.234   1.520   1.400  1.00  0.00           H  
HETATM   59  H32 UNL     1       4.541   1.145   1.071  1.00  0.00           H  
HETATM   60  H33 UNL     1       3.509  -0.024   0.097  1.00  0.00           H  
HETATM   61  H34 UNL     1       3.934  -1.855   1.632  1.00  0.00           H  
HETATM   62  H35 UNL     1       4.944  -0.854   2.689  1.00  0.00           H  
HETATM   63  H36 UNL     1       6.460  -0.321   0.884  1.00  0.00           H  
HETATM   64  H37 UNL     1       6.398  -2.113   1.204  1.00  0.00           H  
HETATM   65  H38 UNL     1       4.797  -2.338  -0.771  1.00  0.00           H  
HETATM   66  H39 UNL     1       4.998  -0.594  -1.092  1.00  0.00           H  
HETATM   67  H40 UNL     1       7.184  -2.685  -1.017  1.00  0.00           H  
HETATM   68  H41 UNL     1       6.432  -2.021  -2.513  1.00  0.00           H  
HETATM   69  H42 UNL     1       8.628  -1.197  -3.320  1.00  0.00           H  
HETATM   70  H43 UNL     1       9.442  -1.876  -1.830  1.00  0.00           H  
HETATM   71  H44 UNL     1      11.267  -0.693  -3.550  1.00  0.00           H  
HETATM   72  H45 UNL     1      11.987   0.186  -2.182  1.00  0.00           H  
HETATM   73  H46 UNL     1      11.272   1.111  -3.595  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6   37   38
CONECT    6    7   39   40
CONECT    7    8   41   42
CONECT    8    9   43   44
CONECT    9   10   10   45
CONECT   10   11   46
CONECT   11   12   47   48
CONECT   12   13   49   50
CONECT   13   14   51   52
CONECT   14   15   53   54
CONECT   15   16   55   56
CONECT   16   17   57   58
CONECT   17   18   59   60
CONECT   18   19   61   62
CONECT   19   20   63   64
CONECT   20   21   65   66
CONECT   21   22   67   68
CONECT   22   23   23   24
CONECT   24   25   69   70
CONECT   25   26   27   27
CONECT   26   71   72   73
END

HMDB0035951
     RDKit          3D
Erucoylacetone
 73 72  0  0  0  0  0  0  0  0999 V2000
   -7.0257   -1.1027   -3.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3003   -0.7855   -3.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0643   -1.1656   -1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8938   -0.4018   -0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1167    1.0625   -1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0807    1.9442   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7459    1.9504    0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2687    0.7005    1.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9217    1.0647    3.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7269    0.9145    3.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5617    0.3863    2.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044    1.4670    2.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2349    1.0574    2.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -0.1412    2.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673   -0.4768    1.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6763    0.6271    1.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943    0.2517    1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6054   -0.9551    1.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8376   -1.2315    0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4896   -1.4820   -0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7112   -1.7753   -1.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023   -0.6883   -1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5952    0.3928   -0.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9559   -0.9719   -2.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8469    0.2142   -2.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1440    0.2167   -2.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5033    1.1963   -1.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2612   -1.2796   -4.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3292   -0.2504   -3.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5615   -2.0439   -3.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5320    0.2807   -3.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1348   -1.4296   -3.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8188   -2.2563   -1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9792   -1.0499   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0289   -0.5861   -1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6007   -0.8913   -0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1837    1.3407   -2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1444    1.3290   -0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4187    3.0191   -0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1391    1.8852   -1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9710    2.7711    1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6490    2.3727    1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1588   -0.0056    1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5339    0.1785    1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    1.4645    3.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5412    1.2070    4.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331   -0.0471    1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865   -0.4809    3.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8972    2.3602    2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2214    1.7748    3.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677    1.9268    2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634    0.9816    1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2301   -1.0437    2.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7359    0.0099    3.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259   -0.7000    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059   -1.4387    2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9736    0.9413    2.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339    1.5200    1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.1455    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5091   -0.0241    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9344   -1.8549    1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445   -0.8544    2.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4603   -0.3208    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3980   -2.1131    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7971   -2.3380   -0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9981   -0.5941   -1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1845   -2.6855   -1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4321   -2.0213   -2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6280   -1.1971   -3.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4424   -1.8760   -1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2671   -0.6926   -3.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9871    0.1859   -2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2716    1.1115   -3.5949 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  2  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  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 24 69  1  0
 24 70  1  0
 26 71  1  0
 26 72  1  0
 26 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₄₆O₂

Average Molecular Weight

378.6315

Monoisotopic Molecular Weight

378.349780716

IUPAC Name

(16Z)-pentacos-16-ene-2,4-dione

Traditional Name

(16Z)-pentacos-16-ene-2,4-dione

CAS Registry Number

Not Available

SMILES

CCCCCCCC\C=C/CCCCCCCCCCCC(=O)CC(C)=O

InChI Identifier

InChI=1S/C25H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(27)23-24(2)26/h10-11H,3-9,12-23H2,1-2H3/b11-10-

InChI Key

MDFRVEWZNNVTRI-KHPPLWFESA-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: HMDB0035951)

Cellular substructure

Membrane (HMDB: HMDB0035951)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035951)

Source

Exogenous

Food

Food (HMDB: HMDB0035951)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0035951)

Not Available

Nutrient (HMDB: HMDB0035951)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.2e-05 g/L	ALOGPS
logP	8.75	ALOGPS
logP	9.11	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	8.06	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	21	ChemAxon
Refractivity	119.25 m³·mol⁻¹	ChemAxon
Polarizability	50.67 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	206.601	30932474
DeepCCS	[M-H]-	204.051	30932474
DeepCCS	[M-2H]-	237.254	30932474
DeepCCS	[M+Na]+	213.334	30932474
AllCCS	[M+H]+	210.8	32859911
AllCCS	[M+H-H2O]+	208.5	32859911
AllCCS	[M+NH4]+	213.0	32859911
AllCCS	[M+Na]+	213.6	32859911
AllCCS	[M-H]-	203.5	32859911
AllCCS	[M+Na-2H]-	206.4	32859911
AllCCS	[M+HCOO]-	209.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Erucoylacetone	CCCCCCCC\C=C/CCCCCCCCCCCC(=O)CC(C)=O	3284.2	Standard polar	33892256
Erucoylacetone	CCCCCCCC\C=C/CCCCCCCCCCCC(=O)CC(C)=O	2787.6	Standard non polar	33892256
Erucoylacetone	CCCCCCCC\C=C/CCCCCCCCCCCC(=O)CC(C)=O	2806.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Erucoylacetone,1TMS,isomer #1	CCCCCCCC/C=C\CCCCCCCCCCCC(=CC(C)=O)O[Si](C)(C)C	3001.5	Semi standard non polar	33892256
Erucoylacetone,1TMS,isomer #1	CCCCCCCC/C=C\CCCCCCCCCCCC(=CC(C)=O)O[Si](C)(C)C	2876.8	Standard non polar	33892256
Erucoylacetone,1TMS,isomer #2	CCCCCCCC/C=C\CCCCCCCCCCC=C(CC(C)=O)O[Si](C)(C)C	2979.0	Semi standard non polar	33892256
Erucoylacetone,1TMS,isomer #2	CCCCCCCC/C=C\CCCCCCCCCCC=C(CC(C)=O)O[Si](C)(C)C	2837.2	Standard non polar	33892256
Erucoylacetone,1TMS,isomer #3	CCCCCCCC/C=C\CCCCCCCCCCCC(=O)C=C(C)O[Si](C)(C)C	3006.2	Semi standard non polar	33892256
Erucoylacetone,1TMS,isomer #3	CCCCCCCC/C=C\CCCCCCCCCCCC(=O)C=C(C)O[Si](C)(C)C	2868.9	Standard non polar	33892256
Erucoylacetone,1TMS,isomer #4	C=C(CC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C	2950.2	Semi standard non polar	33892256
Erucoylacetone,1TMS,isomer #4	C=C(CC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C	2837.3	Standard non polar	33892256
Erucoylacetone,2TMS,isomer #1	C=C(C=C(CCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3012.3	Semi standard non polar	33892256
Erucoylacetone,2TMS,isomer #1	C=C(C=C(CCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	2924.7	Standard non polar	33892256
Erucoylacetone,2TMS,isomer #2	CCCCCCCC/C=C\CCCCCCCCCCC=C(C=C(C)O[Si](C)(C)C)O[Si](C)(C)C	3086.3	Semi standard non polar	33892256
Erucoylacetone,2TMS,isomer #2	CCCCCCCC/C=C\CCCCCCCCCCC=C(C=C(C)O[Si](C)(C)C)O[Si](C)(C)C	2939.4	Standard non polar	33892256
Erucoylacetone,2TMS,isomer #3	C=C(CC(=CCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	2993.0	Semi standard non polar	33892256
Erucoylacetone,2TMS,isomer #3	C=C(CC(=CCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	2924.8	Standard non polar	33892256
Erucoylacetone,1TBDMS,isomer #1	CCCCCCCC/C=C\CCCCCCCCCCCC(=CC(C)=O)O[Si](C)(C)C(C)(C)C	3242.7	Semi standard non polar	33892256
Erucoylacetone,1TBDMS,isomer #1	CCCCCCCC/C=C\CCCCCCCCCCCC(=CC(C)=O)O[Si](C)(C)C(C)(C)C	3045.4	Standard non polar	33892256
Erucoylacetone,1TBDMS,isomer #2	CCCCCCCC/C=C\CCCCCCCCCCC=C(CC(C)=O)O[Si](C)(C)C(C)(C)C	3207.2	Semi standard non polar	33892256
Erucoylacetone,1TBDMS,isomer #2	CCCCCCCC/C=C\CCCCCCCCCCC=C(CC(C)=O)O[Si](C)(C)C(C)(C)C	2966.7	Standard non polar	33892256
Erucoylacetone,1TBDMS,isomer #3	CCCCCCCC/C=C\CCCCCCCCCCCC(=O)C=C(C)O[Si](C)(C)C(C)(C)C	3254.1	Semi standard non polar	33892256
Erucoylacetone,1TBDMS,isomer #3	CCCCCCCC/C=C\CCCCCCCCCCCC(=O)C=C(C)O[Si](C)(C)C(C)(C)C	3039.2	Standard non polar	33892256
Erucoylacetone,1TBDMS,isomer #4	C=C(CC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C(C)(C)C	3202.3	Semi standard non polar	33892256
Erucoylacetone,1TBDMS,isomer #4	C=C(CC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C(C)(C)C	2983.6	Standard non polar	33892256
Erucoylacetone,2TBDMS,isomer #1	C=C(C=C(CCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3504.1	Semi standard non polar	33892256
Erucoylacetone,2TBDMS,isomer #1	C=C(C=C(CCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3238.7	Standard non polar	33892256
Erucoylacetone,2TBDMS,isomer #2	CCCCCCCC/C=C\CCCCCCCCCCC=C(C=C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3599.7	Semi standard non polar	33892256
Erucoylacetone,2TBDMS,isomer #2	CCCCCCCC/C=C\CCCCCCCCCCC=C(C=C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3271.7	Standard non polar	33892256
Erucoylacetone,2TBDMS,isomer #3	C=C(CC(=CCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3460.4	Semi standard non polar	33892256
Erucoylacetone,2TBDMS,isomer #3	C=C(CC(=CCCCCCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3223.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Erucoylacetone GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9241000000-1ab7262d0576ea57014e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erucoylacetone 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 - Erucoylacetone 10V, Positive-QTOF	splash10-01t9-0009000000-77b82bf2dce2543ff86c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erucoylacetone 20V, Positive-QTOF	splash10-0100-5469000000-3bd8b2f7f3e87c751eda	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erucoylacetone 40V, Positive-QTOF	splash10-0006-6691000000-f5f59560718fb046414c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erucoylacetone 10V, Negative-QTOF	splash10-004i-0009000000-216e3e3f4138e6e26901	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erucoylacetone 20V, Negative-QTOF	splash10-004i-4009000000-517198e1d9c4a662111b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erucoylacetone 40V, Negative-QTOF	splash10-0a5c-9012000000-d9b11df9ca4e9cee28f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erucoylacetone 10V, Positive-QTOF	splash10-004i-1019000000-329a3eb3372421f986ff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erucoylacetone 20V, Positive-QTOF	splash10-01r7-9345000000-1484d77f324b1f69163c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erucoylacetone 40V, Positive-QTOF	splash10-0a4l-9100000000-77c85f23629a2a2ea3bd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erucoylacetone 10V, Negative-QTOF	splash10-004i-1009000000-585089e98f0982fbb5c3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erucoylacetone 20V, Negative-QTOF	splash10-0a6r-9004000000-108ca506cf8613b99ef2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erucoylacetone 40V, Negative-QTOF	splash10-0a4i-9000000000-8f57b7cef5a51a1138bc	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

FDB014754

KNApSAcK ID

Not Available

Chemspider ID

30777149

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15463583

PDB ID

Not Available

ChEBI ID

171910

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 Erucoylacetone (HMDB0035951)

MOL for HMDB0035951 (Erucoylacetone)

3D MOL for HMDB0035951 (Erucoylacetone)

3D SDF for HMDB0035951 (Erucoylacetone)

3D-SDF for HMDB0035951 (Erucoylacetone)

PDB for HMDB0035951 (Erucoylacetone)

3D PDB for HMDB0035951 (Erucoylacetone)

SMILES for HMDB0035951 (Erucoylacetone)

INCHI for HMDB0035951 (Erucoylacetone)

Structure for HMDB0035951 (Erucoylacetone)

3D Structure for HMDB0035951 (Erucoylacetone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra