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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:16:46 UTC

Update Date

2022-03-07 02:54:49 UTC

HMDB ID

HMDB0036223

Secondary Accession Numbers

HMDB36223

Metabolite Identification

Common Name

Diethylene glycol distearate

Description

Diethylene glycol distearate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Diethylene glycol distearate.

Structure

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


  Mrv0541 05061308572D          

 45 44  0  0  0  0            999 V2000
  -14.7395   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2683   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0250   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5538   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3105   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8394   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5961   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1249   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8816   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4104   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1671   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6960   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4526   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9815   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7382   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2670   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0237   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5525   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3092   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8381   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5948   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1236   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8803   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4091   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1658   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6947   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4513   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9802   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7369   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2657   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0224   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5512   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9789   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1645   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5935   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1223   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5935   -9.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1223   -9.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2644   -8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790   -8.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078   -8.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 39 33  1  0  0  0  0
 40 34  1  0  0  0  0
 41 39  2  0  0  0  0
 42 40  2  0  0  0  0
 43 35  1  0  0  0  0
 43 36  1  0  0  0  0
 44 37  1  0  0  0  0
 44 39  1  0  0  0  0
 45 38  1  0  0  0  0
 45 40  1  0  0  0  0
M  END

HMDB0036223
     RDKit          3D
Diethylene glycol distearate
123122  0  0  0  0  0  0  0  0999 V2000
   15.0236   -4.3686   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3117   -3.0320   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9102   -3.1946   -0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0214   -4.0742    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7356   -3.8347    1.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0819   -2.5908    2.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8242   -1.3308    1.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1078   -0.1223    2.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7240    0.0449    1.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1012    1.2748    2.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7423    1.6072    1.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6936    0.5583    2.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3430    1.0131    1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3512    1.3336    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6752    0.2009   -0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7822   -0.9743   -0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4210   -0.8629   -1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5389    0.0869   -0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0656   -0.1631    0.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243    1.2569   -1.3882 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895    2.2320   -0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0342    1.7832   -0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8337    2.7983   -0.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558    3.9673   -0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1512    3.9883   -2.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830    3.6595   -2.5870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5356    4.4407   -2.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2539    5.4505   -1.4257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9540    4.1806   -2.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1069    2.9192   -3.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5232    2.6614   -3.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4435    2.5078   -2.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0298    1.3690   -1.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7221    1.1252   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1855    0.8981   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0531    2.0329   -0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4999    1.9422   -0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4732    1.4407    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6949    0.0543    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7084   -0.8758    1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4094   -2.2471    1.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4145   -3.1649    1.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1696   -3.3426    1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2357   -4.3255    1.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8429   -3.8712    3.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7166   -4.9593    0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7816   -4.9668   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1309   -4.2612   -0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8560   -2.4535   -0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4120   -2.4443    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0991   -3.8076   -1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4953   -2.2801   -1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3093   -5.1780   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0107   -4.0533   -0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6246   -4.0891    2.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0133   -4.6793    1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7670   -2.6752    3.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0684   -2.5412    1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9892   -1.1253    0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8297   -1.4387    2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6825    0.7900    2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0543   -0.2363    3.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0639   -0.8196    1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8635    0.2180    0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0218    1.0360    3.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7866    2.1431    2.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8676    1.8064    0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4588    2.5936    2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0303   -0.3842    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5776    0.3956    3.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0695    1.9249    2.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940    0.2541    1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    2.1572   -0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3725    1.7616   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6573    0.6271   -1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -0.0810   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032   -1.4941    0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3317   -1.7420   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301   -1.8823   -1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3986   -0.7301   -2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886    3.1280   -1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8227    2.5563    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444    0.9520    0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258    1.3697   -1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2460    4.4869   -0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4380    4.6870   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811    5.0383   -2.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5214    3.3427   -2.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4844    3.9621   -1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4731    5.0276   -2.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5410    3.0564   -4.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5901    2.0898   -2.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9071    3.4730   -4.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6514    1.7132   -4.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4960    3.4652   -1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4222    2.2365   -2.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1489    0.4097   -2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8984    1.3783   -1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4891    1.9883    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2652    0.2346    0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4367    0.5203    0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4302    0.0158   -0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8941    2.7940    0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6526    2.7332   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6836    1.4022   -1.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8454    3.0129   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4963    1.9837    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2349    1.9532    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6490   -0.0172    1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0453   -0.4653   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2935   -0.5620    2.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9201   -1.1612    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6662   -2.6256    0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2535   -2.0466    1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1047   -2.7012    2.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8650   -4.1445    2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5953   -2.3883    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3508   -3.7364    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7333   -5.2974    1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3176   -4.3476    1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7387   -3.8774    3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4140   -2.8584    3.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1241   -4.6194    3.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END


  Mrv0541 05061308572D          

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M  END
> <DATABASE_ID>
HMDB0036223

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCCOCCOC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H78O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(41)44-37-35-43-36-38-45-40(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3

> <INCHI_KEY>
YKDMBTQVKVEMSA-UHFFFAOYSA-N

> <FORMULA>
C40H78O5

> <MOLECULAR_WEIGHT>
639.0443

> <EXACT_MASS>
638.584925606

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
87.20702390943725

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(octadecanoyloxy)ethoxy]ethyl octadecanoate

> <ALOGPS_LOGP>
10.51

> <JCHEM_LOGP>
14.364727875666668

> <ALOGPS_LOGS>
-7.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.153952792697326

> <JCHEM_POLAR_SURFACE_AREA>
61.83000000000001

> <JCHEM_REFRACTIVITY>
191.18390000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(octadecanoyloxy)ethoxy]ethyl octadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036223
     RDKit          3D
Diethylene glycol distearate
123122  0  0  0  0  0  0  0  0999 V2000
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   -1.4380    4.6870   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811    5.0383   -2.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5214    3.3427   -2.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4844    3.9621   -1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4731    5.0276   -2.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5410    3.0564   -4.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5901    2.0898   -2.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9071    3.4730   -4.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6514    1.7132   -4.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4960    3.4652   -1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4222    2.2365   -2.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1489    0.4097   -2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8984    1.3783   -1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4891    1.9883    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2652    0.2346    0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4367    0.5203    0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4302    0.0158   -0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8941    2.7940    0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6526    2.7332   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6836    1.4022   -1.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8454    3.0129   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4963    1.9837    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2349    1.9532    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6490   -0.0172    1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0453   -0.4653   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2935   -0.5620    2.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9201   -1.1612    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6662   -2.6256    0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2535   -2.0466    1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1047   -2.7012    2.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8650   -4.1445    2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5953   -2.3883    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3508   -3.7364    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7333   -5.2974    1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3176   -4.3476    1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7387   -3.8774    3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4140   -2.8584    3.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1241   -4.6194    3.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
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 31 32  1  0
 32 33  1  0
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 34 35  1  0
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 36 37  1  0
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 45123  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     -27.514 -15.234   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.501 -15.234   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -26.180 -16.004   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.167 -16.004   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -24.846 -15.234   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.834 -15.234   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -23.513 -16.004   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.500 -16.004   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -22.179 -15.234   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.166 -15.234   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -20.845 -16.004   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.833 -16.004   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -19.512 -15.234   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.499 -15.234   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -18.178 -16.004   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.165 -16.004   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -16.844 -15.234   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.831 -15.234   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -15.511 -16.004   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.498 -16.004   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -14.177 -15.234   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.164 -15.234   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -12.843 -16.004   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.830 -16.004   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -11.509 -15.234   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.497 -15.234   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.176 -16.004   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.163 -16.004   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.842 -15.234   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.829 -15.234   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.508 -16.004   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.496 -16.004   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.175 -15.234   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.162 -15.234   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.840 -15.234   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.827 -15.234   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.174 -16.004   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.161 -16.004   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.841 -16.004   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.828 -16.004   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.841 -17.544   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.828 -17.544   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.494 -16.004   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -3.507 -15.234   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.495 -15.234   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   32                                                       
CONECT   31   29   33                                                       
CONECT   32   30   34                                                       
CONECT   33   31   39                                                       
CONECT   34   32   40                                                       
CONECT   35   37   43                                                       
CONECT   36   38   43                                                       
CONECT   37   35   44                                                       
CONECT   38   36   45                                                       
CONECT   39   33   41   44                                                  
CONECT   40   34   42   45                                                  
CONECT   41   39                                                            
CONECT   42   40                                                            
CONECT   43   35   36                                                       
CONECT   44   37   39                                                       
CONECT   45   38   40                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   88    0
END

COMPND    HMDB0036223
HETATM    1  C1  UNL     1      15.024  -4.369  -0.061  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.312  -3.032  -0.123  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.910  -3.195  -0.647  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.021  -4.074   0.135  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.736  -3.835   1.546  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.082  -2.591   2.000  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.824  -1.331   1.765  1.00  0.00           C  
HETATM    8  C8  UNL     1      11.108  -0.122   2.339  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.724   0.045   1.708  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.101   1.275   2.338  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.742   1.607   1.832  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.694   0.558   2.047  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.343   1.013   1.527  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.351   1.334   0.051  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.675   0.201  -0.831  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.782  -0.974  -0.870  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.421  -0.863  -1.411  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.539   0.087  -0.756  1.00  0.00           C  
HETATM   19  O1  UNL     1       2.066  -0.163   0.380  1.00  0.00           O  
HETATM   20  O2  UNL     1       2.224   1.257  -1.388  1.00  0.00           O  
HETATM   21  C19 UNL     1       1.390   2.232  -0.865  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.034   1.783  -0.713  1.00  0.00           C  
HETATM   23  O3  UNL     1      -0.834   2.798  -0.168  1.00  0.00           O  
HETATM   24  C21 UNL     1      -0.756   3.967  -0.862  1.00  0.00           C  
HETATM   25  C22 UNL     1      -1.151   3.988  -2.277  1.00  0.00           C  
HETATM   26  O4  UNL     1      -2.483   3.660  -2.587  1.00  0.00           O  
HETATM   27  C23 UNL     1      -3.536   4.441  -2.138  1.00  0.00           C  
HETATM   28  O5  UNL     1      -3.254   5.451  -1.426  1.00  0.00           O  
HETATM   29  C24 UNL     1      -4.954   4.181  -2.436  1.00  0.00           C  
HETATM   30  C25 UNL     1      -5.107   2.919  -3.265  1.00  0.00           C  
HETATM   31  C26 UNL     1      -6.523   2.661  -3.640  1.00  0.00           C  
HETATM   32  C27 UNL     1      -7.444   2.508  -2.405  1.00  0.00           C  
HETATM   33  C28 UNL     1      -7.030   1.369  -1.572  1.00  0.00           C  
HETATM   34  C29 UNL     1      -7.722   1.125  -0.322  1.00  0.00           C  
HETATM   35  C30 UNL     1      -9.185   0.898  -0.296  1.00  0.00           C  
HETATM   36  C31 UNL     1     -10.053   2.033  -0.554  1.00  0.00           C  
HETATM   37  C32 UNL     1     -11.500   1.942  -0.697  1.00  0.00           C  
HETATM   38  C33 UNL     1     -12.473   1.441   0.233  1.00  0.00           C  
HETATM   39  C34 UNL     1     -12.695   0.054   0.535  1.00  0.00           C  
HETATM   40  C35 UNL     1     -11.708  -0.876   1.113  1.00  0.00           C  
HETATM   41  C36 UNL     1     -12.409  -2.247   1.322  1.00  0.00           C  
HETATM   42  C37 UNL     1     -11.414  -3.165   1.944  1.00  0.00           C  
HETATM   43  C38 UNL     1     -10.170  -3.343   1.121  1.00  0.00           C  
HETATM   44  C39 UNL     1      -9.236  -4.325   1.816  1.00  0.00           C  
HETATM   45  C40 UNL     1      -8.843  -3.871   3.193  1.00  0.00           C  
HETATM   46  H1  UNL     1      14.717  -4.959   0.823  1.00  0.00           H  
HETATM   47  H2  UNL     1      14.782  -4.967  -0.960  1.00  0.00           H  
HETATM   48  H3  UNL     1      16.131  -4.261  -0.040  1.00  0.00           H  
HETATM   49  H4  UNL     1      14.856  -2.453  -0.935  1.00  0.00           H  
HETATM   50  H5  UNL     1      14.412  -2.444   0.787  1.00  0.00           H  
HETATM   51  H6  UNL     1      13.099  -3.808  -1.631  1.00  0.00           H  
HETATM   52  H7  UNL     1      12.495  -2.280  -1.060  1.00  0.00           H  
HETATM   53  H8  UNL     1      12.309  -5.178  -0.048  1.00  0.00           H  
HETATM   54  H9  UNL     1      11.011  -4.053  -0.412  1.00  0.00           H  
HETATM   55  H10 UNL     1      12.625  -4.089   2.216  1.00  0.00           H  
HETATM   56  H11 UNL     1      11.013  -4.679   1.863  1.00  0.00           H  
HETATM   57  H12 UNL     1      10.767  -2.675   3.084  1.00  0.00           H  
HETATM   58  H13 UNL     1      10.068  -2.541   1.471  1.00  0.00           H  
HETATM   59  H14 UNL     1      11.989  -1.125   0.718  1.00  0.00           H  
HETATM   60  H15 UNL     1      12.830  -1.439   2.244  1.00  0.00           H  
HETATM   61  H16 UNL     1      11.683   0.790   2.042  1.00  0.00           H  
HETATM   62  H17 UNL     1      11.054  -0.236   3.427  1.00  0.00           H  
HETATM   63  H18 UNL     1       9.064  -0.820   1.915  1.00  0.00           H  
HETATM   64  H19 UNL     1       9.863   0.218   0.627  1.00  0.00           H  
HETATM   65  H20 UNL     1       9.022   1.036   3.444  1.00  0.00           H  
HETATM   66  H21 UNL     1       9.787   2.143   2.193  1.00  0.00           H  
HETATM   67  H22 UNL     1       7.868   1.806   0.723  1.00  0.00           H  
HETATM   68  H23 UNL     1       7.459   2.594   2.257  1.00  0.00           H  
HETATM   69  H24 UNL     1       7.030  -0.384   1.615  1.00  0.00           H  
HETATM   70  H25 UNL     1       6.578   0.396   3.138  1.00  0.00           H  
HETATM   71  H26 UNL     1       5.069   1.925   2.071  1.00  0.00           H  
HETATM   72  H27 UNL     1       4.594   0.254   1.742  1.00  0.00           H  
HETATM   73  H28 UNL     1       6.082   2.157  -0.180  1.00  0.00           H  
HETATM   74  H29 UNL     1       4.372   1.762  -0.174  1.00  0.00           H  
HETATM   75  H30 UNL     1       5.657   0.627  -1.895  1.00  0.00           H  
HETATM   76  H31 UNL     1       6.762  -0.081  -0.728  1.00  0.00           H  
HETATM   77  H32 UNL     1       4.703  -1.494   0.125  1.00  0.00           H  
HETATM   78  H33 UNL     1       5.332  -1.742  -1.524  1.00  0.00           H  
HETATM   79  H34 UNL     1       2.930  -1.882  -1.275  1.00  0.00           H  
HETATM   80  H35 UNL     1       3.399  -0.730  -2.534  1.00  0.00           H  
HETATM   81  H36 UNL     1       1.489   3.128  -1.516  1.00  0.00           H  
HETATM   82  H37 UNL     1       1.823   2.556   0.122  1.00  0.00           H  
HETATM   83  H38 UNL     1      -0.044   0.952   0.025  1.00  0.00           H  
HETATM   84  H39 UNL     1      -0.426   1.370  -1.660  1.00  0.00           H  
HETATM   85  H40 UNL     1       0.246   4.487  -0.727  1.00  0.00           H  
HETATM   86  H41 UNL     1      -1.438   4.687  -0.296  1.00  0.00           H  
HETATM   87  H42 UNL     1      -0.981   5.038  -2.683  1.00  0.00           H  
HETATM   88  H43 UNL     1      -0.521   3.343  -2.936  1.00  0.00           H  
HETATM   89  H44 UNL     1      -5.484   3.962  -1.474  1.00  0.00           H  
HETATM   90  H45 UNL     1      -5.473   5.028  -2.906  1.00  0.00           H  
HETATM   91  H46 UNL     1      -4.541   3.056  -4.234  1.00  0.00           H  
HETATM   92  H47 UNL     1      -4.590   2.090  -2.762  1.00  0.00           H  
HETATM   93  H48 UNL     1      -6.907   3.473  -4.262  1.00  0.00           H  
HETATM   94  H49 UNL     1      -6.651   1.713  -4.198  1.00  0.00           H  
HETATM   95  H50 UNL     1      -7.496   3.465  -1.910  1.00  0.00           H  
HETATM   96  H51 UNL     1      -8.422   2.237  -2.927  1.00  0.00           H  
HETATM   97  H52 UNL     1      -7.149   0.410  -2.209  1.00  0.00           H  
HETATM   98  H53 UNL     1      -5.898   1.378  -1.394  1.00  0.00           H  
HETATM   99  H54 UNL     1      -7.489   1.988   0.386  1.00  0.00           H  
HETATM  100  H55 UNL     1      -7.265   0.235   0.240  1.00  0.00           H  
HETATM  101  H56 UNL     1      -9.437   0.520   0.768  1.00  0.00           H  
HETATM  102  H57 UNL     1      -9.430   0.016  -0.952  1.00  0.00           H  
HETATM  103  H58 UNL     1      -9.894   2.794   0.360  1.00  0.00           H  
HETATM  104  H59 UNL     1      -9.653   2.733  -1.359  1.00  0.00           H  
HETATM  105  H60 UNL     1     -11.684   1.402  -1.746  1.00  0.00           H  
HETATM  106  H61 UNL     1     -11.845   3.013  -1.065  1.00  0.00           H  
HETATM  107  H62 UNL     1     -13.496   1.984   0.029  1.00  0.00           H  
HETATM  108  H63 UNL     1     -12.235   1.953   1.280  1.00  0.00           H  
HETATM  109  H64 UNL     1     -13.649  -0.017   1.190  1.00  0.00           H  
HETATM  110  H65 UNL     1     -13.045  -0.465  -0.455  1.00  0.00           H  
HETATM  111  H66 UNL     1     -11.293  -0.562   2.074  1.00  0.00           H  
HETATM  112  H67 UNL     1     -10.920  -1.161   0.358  1.00  0.00           H  
HETATM  113  H68 UNL     1     -12.666  -2.626   0.316  1.00  0.00           H  
HETATM  114  H69 UNL     1     -13.253  -2.047   1.980  1.00  0.00           H  
HETATM  115  H70 UNL     1     -11.105  -2.701   2.920  1.00  0.00           H  
HETATM  116  H71 UNL     1     -11.865  -4.144   2.216  1.00  0.00           H  
HETATM  117  H72 UNL     1      -9.595  -2.388   1.024  1.00  0.00           H  
HETATM  118  H73 UNL     1     -10.351  -3.736   0.106  1.00  0.00           H  
HETATM  119  H74 UNL     1      -9.733  -5.297   1.865  1.00  0.00           H  
HETATM  120  H75 UNL     1      -8.318  -4.348   1.194  1.00  0.00           H  
HETATM  121  H76 UNL     1      -9.739  -3.877   3.874  1.00  0.00           H  
HETATM  122  H77 UNL     1      -8.414  -2.858   3.208  1.00  0.00           H  
HETATM  123  H78 UNL     1      -8.124  -4.619   3.594  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3   49   50
CONECT    3    4   51   52
CONECT    4    5   53   54
CONECT    5    6   55   56
CONECT    6    7   57   58
CONECT    7    8   59   60
CONECT    8    9   61   62
CONECT    9   10   63   64
CONECT   10   11   65   66
CONECT   11   12   67   68
CONECT   12   13   69   70
CONECT   13   14   71   72
CONECT   14   15   73   74
CONECT   15   16   75   76
CONECT   16   17   77   78
CONECT   17   18   79   80
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   81   82
CONECT   22   23   83   84
CONECT   23   24
CONECT   24   25   85   86
CONECT   25   26   87   88
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30   89   90
CONECT   30   31   91   92
CONECT   31   32   93   94
CONECT   32   33   95   96
CONECT   33   34   97   98
CONECT   34   35   99  100
CONECT   35   36  101  102
CONECT   36   37  103  104
CONECT   37   38  105  106
CONECT   38   39  107  108
CONECT   39   40  109  110
CONECT   40   41  111  112
CONECT   41   42  113  114
CONECT   42   43  115  116
CONECT   43   44  117  118
CONECT   44   45  119  120
CONECT   45  121  122  123
END

HMDB0036223
     RDKit          3D
Diethylene glycol distearate
123122  0  0  0  0  0  0  0  0999 V2000
   15.0236   -4.3686   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3117   -3.0320   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9102   -3.1946   -0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0214   -4.0742    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7356   -3.8347    1.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0819   -2.5908    2.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8242   -1.3308    1.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1078   -0.1223    2.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7240    0.0449    1.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1012    1.2748    2.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7423    1.6072    1.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6936    0.5583    2.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3430    1.0131    1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3512    1.3336    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6752    0.2009   -0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7822   -0.9743   -0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4210   -0.8629   -1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5389    0.0869   -0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0656   -0.1631    0.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243    1.2569   -1.3882 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895    2.2320   -0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0342    1.7832   -0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8337    2.7983   -0.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558    3.9673   -0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1512    3.9883   -2.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830    3.6595   -2.5870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5356    4.4407   -2.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2539    5.4505   -1.4257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9540    4.1806   -2.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1069    2.9192   -3.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5232    2.6614   -3.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4435    2.5078   -2.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0298    1.3690   -1.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7221    1.1252   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1855    0.8981   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0531    2.0329   -0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4999    1.9422   -0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4732    1.4407    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6949    0.0543    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7084   -0.8758    1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4094   -2.2471    1.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4145   -3.1649    1.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1696   -3.3426    1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2357   -4.3255    1.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8429   -3.8712    3.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7166   -4.9593    0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7816   -4.9668   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1309   -4.2612   -0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8560   -2.4535   -0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4120   -2.4443    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0991   -3.8076   -1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4953   -2.2801   -1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3093   -5.1780   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0107   -4.0533   -0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6246   -4.0891    2.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0133   -4.6793    1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7670   -2.6752    3.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0684   -2.5412    1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9892   -1.1253    0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8297   -1.4387    2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6825    0.7900    2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0543   -0.2363    3.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0639   -0.8196    1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8635    0.2180    0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0218    1.0360    3.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7866    2.1431    2.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8676    1.8064    0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4588    2.5936    2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0303   -0.3842    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5776    0.3956    3.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0695    1.9249    2.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940    0.2541    1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    2.1572   -0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3725    1.7616   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6573    0.6271   -1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -0.0810   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032   -1.4941    0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3317   -1.7420   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301   -1.8823   -1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3986   -0.7301   -2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886    3.1280   -1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8227    2.5563    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444    0.9520    0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258    1.3697   -1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2460    4.4869   -0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4380    4.6870   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811    5.0383   -2.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5214    3.3427   -2.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4844    3.9621   -1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4731    5.0276   -2.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5410    3.0564   -4.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5901    2.0898   -2.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9071    3.4730   -4.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6514    1.7132   -4.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4960    3.4652   -1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4222    2.2365   -2.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1489    0.4097   -2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8984    1.3783   -1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4891    1.9883    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2652    0.2346    0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4367    0.5203    0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4302    0.0158   -0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8941    2.7940    0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6526    2.7332   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6836    1.4022   -1.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8454    3.0129   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4963    1.9837    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2349    1.9532    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6490   -0.0172    1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0453   -0.4653   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2935   -0.5620    2.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9201   -1.1612    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6662   -2.6256    0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2535   -2.0466    1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1047   -2.7012    2.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8650   -4.1445    2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5953   -2.3883    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3508   -3.7364    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7333   -5.2974    1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3176   -4.3476    1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7387   -3.8774    3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4140   -2.8584    3.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1241   -4.6194    3.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Diethylene glycol distearic acid	Generator
Octadecanoic acid, 1,1'-(oxydi-2,1-ethanediyl) ester	HMDB
Octadecanoic acid, oxydi-2,1-ethanediyl ester	HMDB
Oxydi-2,1-ethanediyl dioctadecanoate	HMDB
Oxydiethane-1,2-diyl distearate	HMDB
Oxydiethylene stearate	HMDB
Stearic acid, oxydiethylene ester	HMDB
Witconol cad	HMDB
2-[2-(Octadecanoyloxy)ethoxy]ethyl octadecanoic acid	Generator
Diethylene glycol distearate	MeSH

Chemical Formula

C₄₀H₇₈O₅

Average Molecular Weight

639.0443

Monoisotopic Molecular Weight

638.584925606

IUPAC Name

2-[2-(octadecanoyloxy)ethoxy]ethyl octadecanoate

Traditional Name

2-[2-(octadecanoyloxy)ethoxy]ethyl octadecanoate

CAS Registry Number

109-30-8

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCCOCCOC(=O)CCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C40H78O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(41)44-37-35-43-36-38-45-40(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3

InChI Key

YKDMBTQVKVEMSA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Dicarboxylic acid or derivatives
Carboxylic acid ester
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036223)
Cell membrane (HMDB: HMDB0036223)

Biofluid or Excreta

Urine (HMDB: HMDB0036223)

Cellular substructure

Extracellular (HMDB: HMDB0036223)
Membrane (HMDB: HMDB0036223)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036223)

Source

Endogenous

Endogenous (HMDB: HMDB0036223)

Animal

Animal (HMDB: HMDB0036223)

Exogenous

Food

Food (HMDB: HMDB0036223)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036223)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036223)

Cellular process

Cell signaling (HMDB: HMDB0036223)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036223)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036223)

Nutrient

Nutrient (HMDB: HMDB0036223)

Industrial application

Emulsifier (HMDB: HMDB0036223)

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036223)

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	1.2e-05 g/L	ALOGPS
logP	10.51	ALOGPS
logP	14.36	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.83 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	191.18 m³·mol⁻¹	ChemAxon
Polarizability	87.21 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
DarkChem	[M+H]+	261.652	31661259
DarkChem	[M-H]-	249.849	31661259
DeepCCS	[M+H]+	253.876	30932474
DeepCCS	[M-H]-	251.014	30932474
DeepCCS	[M-2H]-	285.839	30932474
DeepCCS	[M+Na]+	261.193	30932474
AllCCS	[M+H]+	276.4	32859911
AllCCS	[M+H-H2O]+	276.1	32859911
AllCCS	[M+NH4]+	276.7	32859911
AllCCS	[M+Na]+	276.8	32859911
AllCCS	[M-H]-	261.2	32859911
AllCCS	[M+Na-2H]-	265.4	32859911
AllCCS	[M+HCOO]-	270.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diethylene glycol distearate	CCCCCCCCCCCCCCCCCC(=O)OCCOCCOC(=O)CCCCCCCCCCCCCCCCC	4662.0	Standard polar	33892256
Diethylene glycol distearate	CCCCCCCCCCCCCCCCCC(=O)OCCOCCOC(=O)CCCCCCCCCCCCCCCCC	3729.6	Standard non polar	33892256
Diethylene glycol distearate	CCCCCCCCCCCCCCCCCC(=O)OCCOCCOC(=O)CCCCCCCCCCCCCCCCC	4517.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Diethylene glycol distearate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0cdr-5497000000-386ae59c5b99ced90958	2017-09-01	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 - Diethylene glycol distearate 10V, Positive-QTOF	splash10-000i-1095008000-3d989e15484f20929174	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylene glycol distearate 20V, Positive-QTOF	splash10-014r-2293101000-6236e5f5178ab7ca8502	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylene glycol distearate 40V, Positive-QTOF	splash10-0100-3390210000-f4114e7ebd551a6e0687	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylene glycol distearate 10V, Negative-QTOF	splash10-00m0-0091004000-2a3fd09ff940d9a5dd32	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylene glycol distearate 20V, Negative-QTOF	splash10-015i-1093001000-4b242dd30d9fe8de80c9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylene glycol distearate 40V, Negative-QTOF	splash10-00lu-3091000000-c3f683703fae3d17e3cb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylene glycol distearate 10V, Negative-QTOF	splash10-000i-0014009000-3507f33400cdd9a50c34	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylene glycol distearate 20V, Negative-QTOF	splash10-001i-0092003000-763d41761c3b440c8bb4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylene glycol distearate 40V, Negative-QTOF	splash10-00lr-3193000000-ce073e2903b814cca402	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylene glycol distearate 10V, Positive-QTOF	splash10-000i-4125019000-36cb42238eac80aad807	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylene glycol distearate 20V, Positive-QTOF	splash10-00y0-9475004000-bfa8a6386cd42bfe69a1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylene glycol distearate 40V, Positive-QTOF	splash10-0aou-9110000000-288ab633611fcef7e58f	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB015081

KNApSAcK ID

Not Available

Chemspider ID

54985

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61026

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Diethylene glycol distearate (HMDB0036223)

MOL for HMDB0036223 (Diethylene glycol distearate)

3D MOL for HMDB0036223 (Diethylene glycol distearate)

3D SDF for HMDB0036223 (Diethylene glycol distearate)

3D-SDF for HMDB0036223 (Diethylene glycol distearate)

PDB for HMDB0036223 (Diethylene glycol distearate)

3D PDB for HMDB0036223 (Diethylene glycol distearate)

SMILES for HMDB0036223 (Diethylene glycol distearate)

INCHI for HMDB0036223 (Diethylene glycol distearate)

Structure for HMDB0036223 (Diethylene glycol distearate)

3D Structure for HMDB0036223 (Diethylene glycol distearate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra