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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:47:50 UTC

Update Date

2022-03-07 02:53:14 UTC

HMDB ID

HMDB0032099

Secondary Accession Numbers

HMDB32099

Metabolite Identification

Common Name

Dimethyl 3-methoxy-4-oxo-5-(8,11,14-pentadecatrienyl)-2-hexenedioate

Description

Dimethyl 3-methoxy-4-oxo-5-(8,11,14-pentadecatrienyl)-2-hexenedioate belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom. Based on a literature review very few articles have been published on Dimethyl 3-methoxy-4-oxo-5-(8,11,14-pentadecatrienyl)-2-hexenedioate.

Structure

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


  Mrv0541 05061306212D          

 30 29  0  0  0  0            999 V2000
   -1.6649    1.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0061   -3.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5462   -6.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757   -2.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7450    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151   -0.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8252   -0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0953   -0.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5552   -1.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8252   -2.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851   -3.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349   -3.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248   -3.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847   -3.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2254   -3.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655   -4.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660   -5.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757   -4.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259   -4.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1959   -6.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1158   -4.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457   -3.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858   -6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457   -5.6643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558   -3.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1959   -3.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360   -6.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  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
 20 18  1  0  0  0  0
 21 19  2  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 20  1  0  0  0  0
 25 22  2  0  0  0  0
 26 23  2  0  0  0  0
 27 24  2  0  0  0  0
 28  2  1  0  0  0  0
 28 21  1  0  0  0  0
 29  3  1  0  0  0  0
 29 22  1  0  0  0  0
 30  4  1  0  0  0  0
 30 24  1  0  0  0  0
M  END

HMDB0032099
     RDKit          3D
Dimethyl 3-methoxy-4-oxo-5-(8,11,14-pentadecatrienyl)-2-hexenedioate
 66 65  0  0  0  0  0  0  0  0999 V2000
    5.7218   -2.5959    1.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8078   -2.2487    1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8797   -2.4137   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1113   -1.0765   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449   -0.5914   -1.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5006    0.7471   -2.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3517    1.6403   -2.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517    1.2133   -1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2255    2.1237   -0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9698    1.4891   -1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229    2.2876   -1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5321    2.4546    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4144    1.1445    0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    0.3302    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0229    1.0747    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2585    0.2274    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3781    1.2202    0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9298    1.7707   -0.5006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7515    1.4883    1.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7926    2.4184    1.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4067   -0.9045    1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082   -0.7793    2.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1387   -2.1075    1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9893   -2.5901    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4230   -2.0605   -0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3156   -2.8222   -1.5132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1593   -0.9631   -1.6589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7381   -0.6407   -2.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9101   -2.9309    2.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0621   -3.1363    3.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612   -3.0110    1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.4756    2.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6464   -1.8439    1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0223   -2.9257   -0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7797   -3.0440   -0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0060   -0.5187   -0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632   -1.1692   -2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4017    1.2206   -2.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6327    0.6603   -3.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2954    2.6680   -2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3218    0.2074   -0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926    2.2830    0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4107    3.1293   -1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537    1.3918   -2.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663    0.4813   -1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237    3.2789   -1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1149    1.7876   -1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    3.0264    0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3761    3.0767    0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    0.5728    0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1709    1.3877    2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279   -0.6845    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669    0.1809   -0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0547    2.0257    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2543    1.2830    1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370    0.0821   -0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7150    3.1898    1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7882    1.9325    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7674    2.8636    2.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4489   -3.5973    0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0346    0.4351   -2.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9048   -0.6836   -3.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5746   -1.2998   -3.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4464   -2.1740    3.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7214   -3.7760    4.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8412   -3.7300    2.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  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  2  0
 17 19  1  0
 19 20  1  0
 16 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 23 29  1  0
 29 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 24 60  1  0
 28 61  1  0
 28 62  1  0
 28 63  1  0
 30 64  1  0
 30 65  1  0
 30 66  1  0
M  END


  Mrv0541 05061306212D          

 30 29  0  0  0  0            999 V2000
   -1.6649    1.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0061   -3.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5462   -6.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757   -2.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7450    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151   -0.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8252   -0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0953   -0.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5552   -1.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8252   -2.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851   -3.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349   -3.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248   -3.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847   -3.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2254   -3.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655   -4.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660   -5.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757   -4.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259   -4.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1959   -6.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1158   -4.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457   -3.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858   -6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457   -5.6643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558   -3.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1959   -3.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360   -6.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  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
 20 18  1  0  0  0  0
 21 19  2  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 20  1  0  0  0  0
 25 22  2  0  0  0  0
 26 23  2  0  0  0  0
 27 24  2  0  0  0  0
 28  2  1  0  0  0  0
 28 21  1  0  0  0  0
 29  3  1  0  0  0  0
 29 22  1  0  0  0  0
 30  4  1  0  0  0  0
 30 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032099

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)\C=C(\OC)C(=O)C(CCCCCCC\C=C\C\C=C\CC=C)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C24H36O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(24(27)30-4)23(26)21(28-2)19-22(25)29-3/h5,7-8,10-11,19-20H,1,6,9,12-18H2,2-4H3/b8-7+,11-10+,21-19+

> <INCHI_KEY>
DSALQCDYXNDYHC-ZMEURTSISA-N

> <FORMULA>
C24H36O6

> <MOLECULAR_WEIGHT>
420.539

> <EXACT_MASS>
420.251188884

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
47.357477877006836

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,6-dimethyl (2E)-3-methoxy-4-oxo-5-[(8E,11E)-pentadeca-8,11,14-trien-1-yl]hex-2-enedioate

> <ALOGPS_LOGP>
5.42

> <JCHEM_LOGP>
6.039347079333332

> <ALOGPS_LOGS>
-6.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.22718568839458

> <JCHEM_PKA_STRONGEST_BASIC>
-4.940585904800979

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
122.02479999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.81e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,6-dimethyl (2E)-3-methoxy-4-oxo-5-[(8E,11E)-pentadeca-8,11,14-trien-1-yl]hex-2-enedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032099
     RDKit          3D
Dimethyl 3-methoxy-4-oxo-5-(8,11,14-pentadecatrienyl)-2-hexenedioate
 66 65  0  0  0  0  0  0  0  0999 V2000
    5.7218   -2.5959    1.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8078   -2.2487    1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8797   -2.4137   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1113   -1.0765   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449   -0.5914   -1.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5006    0.7471   -2.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3517    1.6403   -2.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517    1.2133   -1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2255    2.1237   -0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9698    1.4891   -1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229    2.2876   -1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5321    2.4546    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4144    1.1445    0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    0.3302    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0229    1.0747    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2585    0.2274    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3781    1.2202    0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9298    1.7707   -0.5006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7515    1.4883    1.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7926    2.4184    1.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4067   -0.9045    1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082   -0.7793    2.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1387   -2.1075    1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9893   -2.5901    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4230   -2.0605   -0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3156   -2.8222   -1.5132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1593   -0.9631   -1.6589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7381   -0.6407   -2.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9101   -2.9309    2.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0621   -3.1363    3.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612   -3.0110    1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.4756    2.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6464   -1.8439    1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0223   -2.9257   -0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7797   -3.0440   -0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0060   -0.5187   -0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632   -1.1692   -2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4017    1.2206   -2.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6327    0.6603   -3.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2954    2.6680   -2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3218    0.2074   -0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926    2.2830    0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4107    3.1293   -1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537    1.3918   -2.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663    0.4813   -1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237    3.2789   -1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1149    1.7876   -1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    3.0264    0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3761    3.0767    0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    0.5728    0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1709    1.3877    2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279   -0.6845    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669    0.1809   -0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0547    2.0257    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2543    1.2830    1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370    0.0821   -0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7150    3.1898    1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7882    1.9325    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7674    2.8636    2.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4489   -3.5973    0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0346    0.4351   -2.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9048   -0.6836   -3.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5746   -1.2998   -3.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4464   -2.1740    3.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7214   -3.7760    4.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8412   -3.7300    2.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  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  2  0
 17 19  1  0
 19 20  1  0
 16 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 23 29  1  0
 29 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 24 60  1  0
 28 61  1  0
 28 62  1  0
 28 63  1  0
 30 64  1  0
 30 65  1  0
 30 66  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      -3.108   3.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.478  -7.081   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.486 -12.319   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.941  -3.879   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.612   1.650   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.124   1.359   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.628  -0.096   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.140  -0.387   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.645  -1.842   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.636  -3.006   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.140  -4.462   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.132  -5.626   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.620  -5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.612  -6.499   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.100  -6.208   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.091  -7.372   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.421  -7.081   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.429  -8.245   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.470  -9.991   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.941  -7.954   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.462  -8.827   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.966 -11.446   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.949  -9.118   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.445  -6.499   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.453 -11.737   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.445 -10.573   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.957  -6.208   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.966  -7.372   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.974 -12.610   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.437  -5.335   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   28                                                            
CONECT    3   29                                                            
CONECT    4   30                                                            
CONECT    5    1    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   20                                                       
CONECT   19   21   22                                                       
CONECT   20   18   23   24                                                  
CONECT   21   19   23   28                                                  
CONECT   22   19   25   29                                                  
CONECT   23   20   21   26                                                  
CONECT   24   20   27   30                                                  
CONECT   25   22                                                            
CONECT   26   23                                                            
CONECT   27   24                                                            
CONECT   28    2   21                                                       
CONECT   29    3   22                                                       
CONECT   30    4   24                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

COMPND    HMDB0032099
HETATM    1  C1  UNL     1       5.722  -2.596   1.860  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.808  -2.249   1.207  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.880  -2.414  -0.258  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.111  -1.076  -0.917  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.245  -0.591  -1.782  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.501   0.747  -2.425  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.352   1.640  -2.055  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.352   1.213  -1.293  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.226   2.124  -0.942  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.970   1.489  -1.479  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.723   2.288  -1.212  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.532   2.455   0.259  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.414   1.145   0.959  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.749   0.330   0.462  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.023   1.075   0.669  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.259   0.227   0.168  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.378   1.220   0.457  1.00  0.00           C  
HETATM   18  O1  UNL     1      -4.930   1.771  -0.501  1.00  0.00           O  
HETATM   19  O2  UNL     1      -4.752   1.488   1.759  1.00  0.00           O  
HETATM   20  C18 UNL     1      -5.793   2.418   1.982  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.407  -0.904   1.051  1.00  0.00           C  
HETATM   22  O3  UNL     1      -2.608  -0.779   2.122  1.00  0.00           O  
HETATM   23  C20 UNL     1      -4.139  -2.108   1.146  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.989  -2.590   0.312  1.00  0.00           C  
HETATM   25  C22 UNL     1      -5.423  -2.061  -0.919  1.00  0.00           C  
HETATM   26  O4  UNL     1      -6.316  -2.822  -1.513  1.00  0.00           O  
HETATM   27  O5  UNL     1      -5.159  -0.963  -1.659  1.00  0.00           O  
HETATM   28  C23 UNL     1      -5.738  -0.641  -2.901  1.00  0.00           C  
HETATM   29  O6  UNL     1      -3.910  -2.931   2.354  1.00  0.00           O  
HETATM   30  C24 UNL     1      -5.062  -3.136   3.171  1.00  0.00           C  
HETATM   31  H1  UNL     1       4.861  -3.011   1.318  1.00  0.00           H  
HETATM   32  H2  UNL     1       5.665  -2.476   2.940  1.00  0.00           H  
HETATM   33  H3  UNL     1       7.646  -1.844   1.737  1.00  0.00           H  
HETATM   34  H4  UNL     1       6.022  -2.926  -0.692  1.00  0.00           H  
HETATM   35  H5  UNL     1       7.780  -3.044  -0.474  1.00  0.00           H  
HETATM   36  H6  UNL     1       8.006  -0.519  -0.666  1.00  0.00           H  
HETATM   37  H7  UNL     1       5.363  -1.169  -2.012  1.00  0.00           H  
HETATM   38  H8  UNL     1       7.402   1.221  -2.008  1.00  0.00           H  
HETATM   39  H9  UNL     1       6.633   0.660  -3.513  1.00  0.00           H  
HETATM   40  H10 UNL     1       5.295   2.668  -2.396  1.00  0.00           H  
HETATM   41  H11 UNL     1       4.322   0.207  -0.907  1.00  0.00           H  
HETATM   42  H12 UNL     1       3.193   2.283   0.147  1.00  0.00           H  
HETATM   43  H13 UNL     1       3.411   3.129  -1.393  1.00  0.00           H  
HETATM   44  H14 UNL     1       2.054   1.392  -2.586  1.00  0.00           H  
HETATM   45  H15 UNL     1       1.866   0.481  -1.055  1.00  0.00           H  
HETATM   46  H16 UNL     1       0.824   3.279  -1.722  1.00  0.00           H  
HETATM   47  H17 UNL     1      -0.115   1.788  -1.730  1.00  0.00           H  
HETATM   48  H18 UNL     1       1.390   3.026   0.702  1.00  0.00           H  
HETATM   49  H19 UNL     1      -0.376   3.077   0.413  1.00  0.00           H  
HETATM   50  H20 UNL     1       1.370   0.573   0.921  1.00  0.00           H  
HETATM   51  H21 UNL     1       0.171   1.388   2.038  1.00  0.00           H  
HETATM   52  H22 UNL     1      -0.728  -0.685   0.915  1.00  0.00           H  
HETATM   53  H23 UNL     1      -0.567   0.181  -0.644  1.00  0.00           H  
HETATM   54  H24 UNL     1      -2.055   2.026   0.115  1.00  0.00           H  
HETATM   55  H25 UNL     1      -2.254   1.283   1.727  1.00  0.00           H  
HETATM   56  H26 UNL     1      -3.137   0.082  -0.882  1.00  0.00           H  
HETATM   57  H27 UNL     1      -5.715   3.190   1.169  1.00  0.00           H  
HETATM   58  H28 UNL     1      -6.788   1.932   1.827  1.00  0.00           H  
HETATM   59  H29 UNL     1      -5.767   2.864   2.984  1.00  0.00           H  
HETATM   60  H30 UNL     1      -5.449  -3.597   0.636  1.00  0.00           H  
HETATM   61  H31 UNL     1      -6.035   0.435  -2.868  1.00  0.00           H  
HETATM   62  H32 UNL     1      -4.905  -0.684  -3.658  1.00  0.00           H  
HETATM   63  H33 UNL     1      -6.575  -1.300  -3.181  1.00  0.00           H  
HETATM   64  H34 UNL     1      -5.446  -2.174   3.522  1.00  0.00           H  
HETATM   65  H35 UNL     1      -4.721  -3.776   4.010  1.00  0.00           H  
HETATM   66  H36 UNL     1      -5.841  -3.730   2.638  1.00  0.00           H  
CONECT    1    2    2   31   32
CONECT    2    3   33
CONECT    3    4   34   35
CONECT    4    5    5   36
CONECT    5    6   37
CONECT    6    7   38   39
CONECT    7    8    8   40
CONECT    8    9   41
CONECT    9   10   42   43
CONECT   10   11   44   45
CONECT   11   12   46   47
CONECT   12   13   48   49
CONECT   13   14   50   51
CONECT   14   15   52   53
CONECT   15   16   54   55
CONECT   16   17   21   56
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   57   58   59
CONECT   21   22   22   23
CONECT   23   24   24   29
CONECT   24   25   60
CONECT   25   26   26   27
CONECT   27   28
CONECT   28   61   62   63
CONECT   29   30
CONECT   30   64   65   66
END

HMDB0032099
     RDKit          3D
Dimethyl 3-methoxy-4-oxo-5-(8,11,14-pentadecatrienyl)-2-hexenedioate
 66 65  0  0  0  0  0  0  0  0999 V2000
    5.7218   -2.5959    1.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8078   -2.2487    1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8797   -2.4137   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1113   -1.0765   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449   -0.5914   -1.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5006    0.7471   -2.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3517    1.6403   -2.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517    1.2133   -1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2255    2.1237   -0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9698    1.4891   -1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229    2.2876   -1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5321    2.4546    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4144    1.1445    0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    0.3302    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0229    1.0747    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2585    0.2274    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3781    1.2202    0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9298    1.7707   -0.5006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7515    1.4883    1.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7926    2.4184    1.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4067   -0.9045    1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082   -0.7793    2.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1387   -2.1075    1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9893   -2.5901    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4230   -2.0605   -0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3156   -2.8222   -1.5132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1593   -0.9631   -1.6589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7381   -0.6407   -2.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9101   -2.9309    2.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0621   -3.1363    3.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612   -3.0110    1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.4756    2.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6464   -1.8439    1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0223   -2.9257   -0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7797   -3.0440   -0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0060   -0.5187   -0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632   -1.1692   -2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4017    1.2206   -2.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6327    0.6603   -3.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2954    2.6680   -2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3218    0.2074   -0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926    2.2830    0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4107    3.1293   -1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537    1.3918   -2.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663    0.4813   -1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237    3.2789   -1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1149    1.7876   -1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    3.0264    0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3761    3.0767    0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    0.5728    0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1709    1.3877    2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279   -0.6845    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669    0.1809   -0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0547    2.0257    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2543    1.2830    1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370    0.0821   -0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7150    3.1898    1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7882    1.9325    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7674    2.8636    2.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4489   -3.5973    0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0346    0.4351   -2.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9048   -0.6836   -3.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5746   -1.2998   -3.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4464   -2.1740    3.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7214   -3.7760    4.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8412   -3.7300    2.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  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  2  0
 17 19  1  0
 19 20  1  0
 16 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 23 29  1  0
 29 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 24 60  1  0
 28 61  1  0
 28 62  1  0
 28 63  1  0
 30 64  1  0
 30 65  1  0
 30 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dimethyl 3-methoxy-4-oxo-5-(8,11,14-pentadecatrienyl)-2-hexenedioic acid	Generator
1,6-Dimethyl (2E)-3-methoxy-4-oxo-5-[(8E,11E)-pentadeca-8,11,14-trien-1-yl]hex-2-enedioic acid	HMDB

Chemical Formula

C₂₄H₃₆O₆

Average Molecular Weight

420.539

Monoisotopic Molecular Weight

420.251188884

IUPAC Name

1,6-dimethyl (2E)-3-methoxy-4-oxo-5-[(8E,11E)-pentadeca-8,11,14-trien-1-yl]hex-2-enedioate

Traditional Name

1,6-dimethyl (2E)-3-methoxy-4-oxo-5-[(8E,11E)-pentadeca-8,11,14-trien-1-yl]hex-2-enedioate

CAS Registry Number

Not Available

SMILES

COC(=O)\C=C(\OC)C(=O)C(CCCCCCC\C=C\C\C=C\CC=C)C(=O)OC

InChI Identifier

InChI=1S/C24H36O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(24(27)30-4)23(26)21(28-2)19-22(25)29-3/h5,7-8,10-11,19-20H,1,6,9,12-18H2,2-4H3/b8-7+,11-10+,21-19+

InChI Key

DSALQCDYXNDYHC-ZMEURTSISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Beta-keto acids and derivatives

Direct Parent

Beta-keto acids and derivatives

Alternative Parents

Substituents

Beta-keto acid
Fatty acid ester
Dicarboxylic acid or derivatives
1,3-dicarbonyl compound
Alpha-branched alpha,beta-unsaturated-ketone
Fatty acyl
Alpha,beta-unsaturated ketone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Enone
Acryloyl-group
Vinylogous ester
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
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: HMDB0032099)

Cellular substructure

Membrane (HMDB: HMDB0032099)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032099)

Source

Endogenous

Endogenous (HMDB: HMDB0032099)

Plant

Poaceae (HMDB: HMDB0032099)

Exogenous

Food

Food (HMDB: HMDB0032099)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Process

Not Available

Role

Not Available

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	4.8e-05 g/L	ALOGPS
logP	5.42	ALOGPS
logP	6.04	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	14.23	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	122.02 m³·mol⁻¹	ChemAxon
Polarizability	47.36 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]+	210.439	30932474
DeepCCS	[M-H]-	207.953	30932474
DeepCCS	[M-2H]-	242.132	30932474
DeepCCS	[M+Na]+	217.485	30932474
AllCCS	[M+H]+	211.0	32859911
AllCCS	[M+H-H2O]+	208.7	32859911
AllCCS	[M+NH4]+	213.1	32859911
AllCCS	[M+Na]+	213.7	32859911
AllCCS	[M-H]-	205.5	32859911
AllCCS	[M+Na-2H]-	208.2	32859911
AllCCS	[M+HCOO]-	211.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dimethyl 3-methoxy-4-oxo-5-(8,11,14-pentadecatrienyl)-2-hexenedioate	COC(=O)\C=C(\OC)C(=O)C(CCCCCCC\C=C\C\C=C\CC=C)C(=O)OC	4079.0	Standard polar	33892256
Dimethyl 3-methoxy-4-oxo-5-(8,11,14-pentadecatrienyl)-2-hexenedioate	COC(=O)\C=C(\OC)C(=O)C(CCCCCCC\C=C\C\C=C\CC=C)C(=O)OC	2786.7	Standard non polar	33892256
Dimethyl 3-methoxy-4-oxo-5-(8,11,14-pentadecatrienyl)-2-hexenedioate	COC(=O)\C=C(\OC)C(=O)C(CCCCCCC\C=C\C\C=C\CC=C)C(=O)OC	2757.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dimethyl 3-methoxy-4-oxo-5-(8,11,14-pentadecatrienyl)-2-hexenedioate,1TMS,isomer #1	C=CC/C=C/C/C=C/CCCCCCCC(C(=O)OC)=C(O[Si](C)(C)C)/C(=C\C(=O)OC)OC	2931.1	Semi standard non polar	33892256
Dimethyl 3-methoxy-4-oxo-5-(8,11,14-pentadecatrienyl)-2-hexenedioate,1TMS,isomer #1	C=CC/C=C/C/C=C/CCCCCCCC(C(=O)OC)=C(O[Si](C)(C)C)/C(=C\C(=O)OC)OC	2766.9	Standard non polar	33892256
Dimethyl 3-methoxy-4-oxo-5-(8,11,14-pentadecatrienyl)-2-hexenedioate,1TBDMS,isomer #1	C=CC/C=C/C/C=C/CCCCCCCC(C(=O)OC)=C(O[Si](C)(C)C(C)(C)C)/C(=C\C(=O)OC)OC	3165.9	Semi standard non polar	33892256
Dimethyl 3-methoxy-4-oxo-5-(8,11,14-pentadecatrienyl)-2-hexenedioate,1TBDMS,isomer #1	C=CC/C=C/C/C=C/CCCCCCCC(C(=O)OC)=C(O[Si](C)(C)C(C)(C)C)/C(=C\C(=O)OC)OC	2932.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dimethyl 3-methoxy-4-oxo-5-(8,11,14-pentadecatrienyl)-2-hexenedioate GC-MS (Non-derivatized) - 70eV, Positive	splash10-000l-2935000000-6bc2735ab282fe03874c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimethyl 3-methoxy-4-oxo-5-(8,11,14-pentadecatrienyl)-2-hexenedioate 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 - Dimethyl 3-methoxy-4-oxo-5-(8,11,14-pentadecatrienyl)-2-hexenedioate 10V, Positive-QTOF	splash10-0079-0019400000-37cdfcf0f17f02de2fa8	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl 3-methoxy-4-oxo-5-(8,11,14-pentadecatrienyl)-2-hexenedioate 20V, Positive-QTOF	splash10-0671-3497300000-9b0c00771b03fc11b549	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl 3-methoxy-4-oxo-5-(8,11,14-pentadecatrienyl)-2-hexenedioate 40V, Positive-QTOF	splash10-014m-3592000000-7e2904e32381de39fded	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl 3-methoxy-4-oxo-5-(8,11,14-pentadecatrienyl)-2-hexenedioate 10V, Negative-QTOF	splash10-014r-2116900000-47bd3fe7b3fd05fbf267	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl 3-methoxy-4-oxo-5-(8,11,14-pentadecatrienyl)-2-hexenedioate 20V, Negative-QTOF	splash10-02vu-4968500000-a0f11cc76a283275c0dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl 3-methoxy-4-oxo-5-(8,11,14-pentadecatrienyl)-2-hexenedioate 40V, Negative-QTOF	splash10-08fr-5924000000-8c86e42c01043821457e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl 3-methoxy-4-oxo-5-(8,11,14-pentadecatrienyl)-2-hexenedioate 10V, Positive-QTOF	splash10-0079-0069100000-045f3920af6a5e4a673d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl 3-methoxy-4-oxo-5-(8,11,14-pentadecatrienyl)-2-hexenedioate 20V, Positive-QTOF	splash10-05i9-0091000000-431dd4dd5003c2451cd2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl 3-methoxy-4-oxo-5-(8,11,14-pentadecatrienyl)-2-hexenedioate 40V, Positive-QTOF	splash10-0006-3890000000-3a1be39b23115ba468c8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl 3-methoxy-4-oxo-5-(8,11,14-pentadecatrienyl)-2-hexenedioate 10V, Negative-QTOF	splash10-014i-2206900000-b3ee1c30d52083516372	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl 3-methoxy-4-oxo-5-(8,11,14-pentadecatrienyl)-2-hexenedioate 20V, Negative-QTOF	splash10-017r-9457200000-f13a638cabeeaa7228ea	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl 3-methoxy-4-oxo-5-(8,11,14-pentadecatrienyl)-2-hexenedioate 40V, Negative-QTOF	splash10-059b-9261000000-b7e1c2223793dddee9aa	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008817

KNApSAcK ID

Not Available

Chemspider ID

35013443

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751255

PDB ID

Not Available

ChEBI ID

172662

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 Dimethyl 3-methoxy-4-oxo-5-(8,11,14-pentadecatrienyl)-2-hexenedioate (HMDB0032099)

MOL for HMDB0032099 (Dimethyl 3-methoxy-4-oxo-5-(8,11,14-pentadecatrienyl)-2-hexenedioate)

3D MOL for HMDB0032099 (Dimethyl 3-methoxy-4-oxo-5-(8,11,14-pentadecatrienyl)-2-hexenedioate)

3D SDF for HMDB0032099 (Dimethyl 3-methoxy-4-oxo-5-(8,11,14-pentadecatrienyl)-2-hexenedioate)

3D-SDF for HMDB0032099 (Dimethyl 3-methoxy-4-oxo-5-(8,11,14-pentadecatrienyl)-2-hexenedioate)

PDB for HMDB0032099 (Dimethyl 3-methoxy-4-oxo-5-(8,11,14-pentadecatrienyl)-2-hexenedioate)

3D PDB for HMDB0032099 (Dimethyl 3-methoxy-4-oxo-5-(8,11,14-pentadecatrienyl)-2-hexenedioate)

SMILES for HMDB0032099 (Dimethyl 3-methoxy-4-oxo-5-(8,11,14-pentadecatrienyl)-2-hexenedioate)

INCHI for HMDB0032099 (Dimethyl 3-methoxy-4-oxo-5-(8,11,14-pentadecatrienyl)-2-hexenedioate)

Structure for HMDB0032099 (Dimethyl 3-methoxy-4-oxo-5-(8,11,14-pentadecatrienyl)-2-hexenedioate)

3D Structure for HMDB0032099 (Dimethyl 3-methoxy-4-oxo-5-(8,11,14-pentadecatrienyl)-2-hexenedioate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra