MiMeDB: Showing metabocard for DG(12:0/10:0/0:0) (MMDBc0031811)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:50:14 UTC

Update Date

2022-08-31 18:24:59 UTC

MiMeDB ID

MMDBc0031811

Metabolite Identification

Common Name

DG(12:0/10:0/0:0)

Description

DG(12:0/10:0/0:0) belongs to the family of Diacylglycerols. These are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. DG(12:0/10:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.

Structure

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

DG(10:0/0:0/12:0)
  Mrv1652303032021572D          

 31 30  0  0  1  0            999 V2000
   24.1443   -6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1832   -7.0352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2219   -6.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1442   -5.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2606   -7.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4330   -8.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9384   -8.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7156   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0015   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2873   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5732   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8591   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1450   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4308   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7167   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0025   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2884   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5742   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -5.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8320   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1179   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4038   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6897   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9755   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2614   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5472   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8331   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1189   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  8  1  0  0  0  0
  5  3  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21  5  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

HMDB0092964
     RDKit          3D
DG(10:0/0:0/12:0)
 78 77  0  0  0  0  0  0  0  0999 V2000
   10.7438    1.9326    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6898    0.9526   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4673   -0.0590   -1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8331   -1.1187   -2.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9385   -2.0976   -1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6674   -1.5737   -0.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8449   -0.8938   -1.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5755   -0.3035   -1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6880   -1.2957   -0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -0.6009   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6426    0.0411   -1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869    0.7517   -0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4056    0.7910    0.7091 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5274    1.3553   -1.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5908    2.0535   -0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061    1.3232   -0.0958 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0946    0.7924    1.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913    0.1833   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2769   -0.3390    0.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3617    0.3371    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5391    1.5343    0.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3488   -0.3365    1.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5321    0.5639    2.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4458    0.1849    3.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8947    0.2220    3.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7469   -0.3527    2.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8341    0.3629    1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7151   -0.4068    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7667    0.3837   -0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6395   -0.3704   -1.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2509    2.5145    0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1022    2.5286   -0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5017    1.2509    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9690    1.4689   -1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1946    0.5875    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1512    0.5399   -1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2191   -0.5054   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6649   -1.6331   -2.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2517   -0.6128   -2.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6982   -2.8911   -2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4484   -2.7160   -0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420   -2.4566   -0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7761   -0.9311    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4387   -0.0392   -2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6770   -1.5803   -2.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8519    0.4695   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0437    0.1368   -2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3696   -2.1372   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358   -1.7713    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7536    0.1173    0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145   -1.3557    0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051    0.7386   -1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978   -0.7899   -1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1023    2.4428   -1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369    2.9845   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881    2.0517    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237    1.5441    1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7851    0.5818   -1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747   -0.6262   -1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1969   -0.6329    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8036   -1.2507    1.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6823    1.6248    2.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4729    0.6531    3.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0810   -0.8366    4.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1546    0.8519    4.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2652   -0.1703    4.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1896    1.3451    3.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5295   -1.4467    2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8058   -0.3928    3.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4724    1.3249    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8930    0.6859    0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2783   -1.4232    0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7210   -0.4591    0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7395    0.5389   -1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1912    1.3801   -0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2441   -0.2010   -2.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5635   -1.4481   -1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6750    0.0115   -1.8052 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  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  1
 17 57  1  0
 18 58  1  0
 18 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
M  END

DG(10:0/0:0/12:0)
  Mrv1652303032021572D          

 31 30  0  0  1  0            999 V2000
   24.1443   -6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1832   -7.0352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2219   -6.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1442   -5.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2606   -7.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4330   -8.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9384   -8.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7156   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0015   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2873   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5732   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8591   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1450   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4308   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7167   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0025   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2884   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5742   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -5.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8320   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1179   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4038   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6897   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9755   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2614   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5472   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8331   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1189   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  8  1  0  0  0  0
  5  3  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21  5  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031811

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](O)(COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C25H48O5/c1-3-5-7-9-11-12-14-16-18-20-25(28)30-22-23(26)21-29-24(27)19-17-15-13-10-8-6-4-2/h23,26H,3-22H2,1-2H3/t23-/m1/s1

> <INCHI_KEY>
KVRSPMKERWGHSY-HSZRJFAPSA-N

> <FORMULA>
C25H48O5

> <MOLECULAR_WEIGHT>
428.654

> <EXACT_MASS>
428.350174646

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
54.648527099807794

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-(decanoyloxy)-2-hydroxypropyl dodecanoate

> <ALOGPS_LOGP>
7.47

> <JCHEM_LOGP>
7.557407131999998

> <ALOGPS_LOGS>
-6.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.631221427732253

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3975037475099112

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
121.68889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(decanoyloxy)-2-hydroxypropyl dodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0092964
     RDKit          3D
DG(10:0/0:0/12:0)
 78 77  0  0  0  0  0  0  0  0999 V2000
   10.7438    1.9326    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6898    0.9526   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4673   -0.0590   -1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8331   -1.1187   -2.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9385   -2.0976   -1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6674   -1.5737   -0.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8449   -0.8938   -1.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5755   -0.3035   -1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6880   -1.2957   -0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -0.6009   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6426    0.0411   -1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869    0.7517   -0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4056    0.7910    0.7091 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5274    1.3553   -1.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5908    2.0535   -0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061    1.3232   -0.0958 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0946    0.7924    1.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913    0.1833   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2769   -0.3390    0.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3617    0.3371    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5391    1.5343    0.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3488   -0.3365    1.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5321    0.5639    2.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4458    0.1849    3.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8947    0.2220    3.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7469   -0.3527    2.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8341    0.3629    1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7151   -0.4068    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7667    0.3837   -0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6395   -0.3704   -1.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2509    2.5145    0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1022    2.5286   -0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5017    1.2509    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9690    1.4689   -1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1946    0.5875    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1512    0.5399   -1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2191   -0.5054   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6649   -1.6331   -2.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2517   -0.6128   -2.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6982   -2.8911   -2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4484   -2.7160   -0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420   -2.4566   -0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7761   -0.9311    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4387   -0.0392   -2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6770   -1.5803   -2.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8519    0.4695   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0437    0.1368   -2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3696   -2.1372   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358   -1.7713    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7536    0.1173    0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145   -1.3557    0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051    0.7386   -1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978   -0.7899   -1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1023    2.4428   -1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369    2.9845   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881    2.0517    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237    1.5441    1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7851    0.5818   -1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747   -0.6262   -1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1969   -0.6329    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8036   -1.2507    1.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6823    1.6248    2.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4729    0.6531    3.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0810   -0.8366    4.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1546    0.8519    4.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2652   -0.1703    4.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1896    1.3451    3.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5295   -1.4467    2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8058   -0.3928    3.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4724    1.3249    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8930    0.6859    0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2783   -1.4232    0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7210   -0.4591    0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7395    0.5389   -1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1912    1.3801   -0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2441   -0.2010   -2.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5635   -1.4481   -1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6750    0.0115   -1.8052 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  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  1
 17 57  1  0
 18 58  1  0
 18 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
M  END

HEADER    PROTEIN                                 03-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: DG(10:0/0:0/12:0)                                 
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAR-20         0                                  
HETATM    1  C   UNK     0      45.069 -12.096   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.275 -13.132   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.481 -12.097   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      45.069 -10.025   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      39.686 -13.132   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      41.875 -15.204   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      44.685 -15.230   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      43.736  -9.255   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      43.736  -7.815   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      42.402 -10.026   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      41.069  -9.255   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      39.736 -10.026   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      38.403  -9.255   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.070 -10.026   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.737  -9.255   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.404 -10.026   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.071  -9.255   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.738 -10.026   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.405  -9.255   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.072 -10.026   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      38.353 -12.362   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      38.353 -10.922   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      37.020 -13.133   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      35.687 -12.362   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.354 -13.133   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      33.021 -12.362   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.688 -13.133   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      30.355 -12.362   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      29.021 -13.133   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      27.688 -12.362   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.355 -13.133   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    6    7    3                                             
CONECT    3    2    5                                                       
CONECT    4    1    8                                                       
CONECT    5    3   21                                                       
CONECT    6    2                                                            
CONECT    7    2                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21    5   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   60    0
END

COMPND    HMDB0092964
HETATM    1  C1  UNL     1      10.744   1.933   0.082  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.690   0.953  -0.521  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.467  -0.059  -1.257  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.833  -1.119  -2.034  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.938  -2.098  -1.412  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.667  -1.574  -0.827  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.845  -0.894  -1.920  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.575  -0.303  -1.346  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.688  -1.296  -0.668  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.486  -0.601  -0.123  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.643   0.041  -1.191  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.487   0.752  -0.543  1.00  0.00           C  
HETATM   13  O1  UNL     1       1.406   0.791   0.709  1.00  0.00           O  
HETATM   14  O2  UNL     1       0.527   1.355  -1.315  1.00  0.00           O  
HETATM   15  C13 UNL     1      -0.591   2.053  -0.904  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.606   1.323  -0.096  1.00  0.00           C  
HETATM   17  O3  UNL     1      -1.095   0.792   1.098  1.00  0.00           O  
HETATM   18  C15 UNL     1      -2.291   0.183  -0.817  1.00  0.00           C  
HETATM   19  O4  UNL     1      -3.277  -0.339   0.027  1.00  0.00           O  
HETATM   20  C16 UNL     1      -4.362   0.337   0.521  1.00  0.00           C  
HETATM   21  O5  UNL     1      -4.539   1.534   0.207  1.00  0.00           O  
HETATM   22  C17 UNL     1      -5.349  -0.337   1.450  1.00  0.00           C  
HETATM   23  C18 UNL     1      -5.532   0.564   2.632  1.00  0.00           C  
HETATM   24  C19 UNL     1      -6.446   0.185   3.689  1.00  0.00           C  
HETATM   25  C20 UNL     1      -7.895   0.222   3.646  1.00  0.00           C  
HETATM   26  C21 UNL     1      -8.747  -0.353   2.601  1.00  0.00           C  
HETATM   27  C22 UNL     1      -8.834   0.363   1.297  1.00  0.00           C  
HETATM   28  C23 UNL     1      -9.715  -0.407   0.304  1.00  0.00           C  
HETATM   29  C24 UNL     1      -9.767   0.384  -0.974  1.00  0.00           C  
HETATM   30  C25 UNL     1     -10.639  -0.370  -1.961  1.00  0.00           C  
HETATM   31  H1  UNL     1      10.251   2.515   0.891  1.00  0.00           H  
HETATM   32  H2  UNL     1      11.102   2.529  -0.758  1.00  0.00           H  
HETATM   33  H3  UNL     1      11.502   1.251   0.528  1.00  0.00           H  
HETATM   34  H4  UNL     1       8.969   1.469  -1.145  1.00  0.00           H  
HETATM   35  H5  UNL     1       9.195   0.587   0.420  1.00  0.00           H  
HETATM   36  H6  UNL     1      11.151   0.540  -1.965  1.00  0.00           H  
HETATM   37  H7  UNL     1      11.219  -0.505  -0.516  1.00  0.00           H  
HETATM   38  H8  UNL     1      10.665  -1.633  -2.629  1.00  0.00           H  
HETATM   39  H9  UNL     1       9.252  -0.613  -2.876  1.00  0.00           H  
HETATM   40  H10 UNL     1       8.698  -2.891  -2.201  1.00  0.00           H  
HETATM   41  H11 UNL     1       9.448  -2.716  -0.612  1.00  0.00           H  
HETATM   42  H12 UNL     1       7.042  -2.457  -0.437  1.00  0.00           H  
HETATM   43  H13 UNL     1       7.776  -0.931   0.031  1.00  0.00           H  
HETATM   44  H14 UNL     1       7.439  -0.039  -2.284  1.00  0.00           H  
HETATM   45  H15 UNL     1       6.677  -1.580  -2.762  1.00  0.00           H  
HETATM   46  H16 UNL     1       5.852   0.470  -0.624  1.00  0.00           H  
HETATM   47  H17 UNL     1       5.044   0.137  -2.236  1.00  0.00           H  
HETATM   48  H18 UNL     1       4.370  -2.137  -1.324  1.00  0.00           H  
HETATM   49  H19 UNL     1       5.236  -1.771   0.176  1.00  0.00           H  
HETATM   50  H20 UNL     1       3.754   0.117   0.685  1.00  0.00           H  
HETATM   51  H21 UNL     1       2.815  -1.356   0.379  1.00  0.00           H  
HETATM   52  H22 UNL     1       3.205   0.739  -1.840  1.00  0.00           H  
HETATM   53  H23 UNL     1       2.198  -0.790  -1.782  1.00  0.00           H  
HETATM   54  H24 UNL     1      -1.102   2.443  -1.817  1.00  0.00           H  
HETATM   55  H25 UNL     1      -0.337   2.984  -0.320  1.00  0.00           H  
HETATM   56  H26 UNL     1      -2.388   2.052   0.239  1.00  0.00           H  
HETATM   57  H27 UNL     1      -1.024   1.544   1.741  1.00  0.00           H  
HETATM   58  H28 UNL     1      -2.785   0.582  -1.746  1.00  0.00           H  
HETATM   59  H29 UNL     1      -1.575  -0.626  -1.073  1.00  0.00           H  
HETATM   60  H30 UNL     1      -6.197  -0.633   0.898  1.00  0.00           H  
HETATM   61  H31 UNL     1      -4.804  -1.251   1.861  1.00  0.00           H  
HETATM   62  H32 UNL     1      -5.682   1.625   2.257  1.00  0.00           H  
HETATM   63  H33 UNL     1      -4.473   0.653   3.075  1.00  0.00           H  
HETATM   64  H34 UNL     1      -6.081  -0.837   4.128  1.00  0.00           H  
HETATM   65  H35 UNL     1      -6.155   0.852   4.615  1.00  0.00           H  
HETATM   66  H36 UNL     1      -8.265  -0.170   4.690  1.00  0.00           H  
HETATM   67  H37 UNL     1      -8.190   1.345   3.790  1.00  0.00           H  
HETATM   68  H38 UNL     1      -8.530  -1.447   2.445  1.00  0.00           H  
HETATM   69  H39 UNL     1      -9.806  -0.393   3.033  1.00  0.00           H  
HETATM   70  H40 UNL     1      -9.472   1.325   1.451  1.00  0.00           H  
HETATM   71  H41 UNL     1      -7.893   0.686   0.909  1.00  0.00           H  
HETATM   72  H42 UNL     1      -9.278  -1.423   0.148  1.00  0.00           H  
HETATM   73  H43 UNL     1     -10.721  -0.459   0.761  1.00  0.00           H  
HETATM   74  H44 UNL     1      -8.740   0.539  -1.362  1.00  0.00           H  
HETATM   75  H45 UNL     1     -10.191   1.380  -0.720  1.00  0.00           H  
HETATM   76  H46 UNL     1     -10.244  -0.201  -2.964  1.00  0.00           H  
HETATM   77  H47 UNL     1     -10.564  -1.448  -1.705  1.00  0.00           H  
HETATM   78  H48 UNL     1     -11.675   0.011  -1.805  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8   44   45
CONECT    8    9   46   47
CONECT    9   10   48   49
CONECT   10   11   50   51
CONECT   11   12   52   53
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   54   55
CONECT   16   17   18   56
CONECT   17   57
CONECT   18   19   58   59
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   60   61
CONECT   23   24   62   63
CONECT   24   25   64   65
CONECT   25   26   66   67
CONECT   26   27   68   69
CONECT   27   28   70   71
CONECT   28   29   72   73
CONECT   29   30   74   75
CONECT   30   76   77   78
END

HMDB0092964
     RDKit          3D
DG(10:0/0:0/12:0)
 78 77  0  0  0  0  0  0  0  0999 V2000
   10.7438    1.9326    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6898    0.9526   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4673   -0.0590   -1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8331   -1.1187   -2.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9385   -2.0976   -1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6674   -1.5737   -0.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8449   -0.8938   -1.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5755   -0.3035   -1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6880   -1.2957   -0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -0.6009   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6426    0.0411   -1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869    0.7517   -0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4056    0.7910    0.7091 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5274    1.3553   -1.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5908    2.0535   -0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061    1.3232   -0.0958 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0946    0.7924    1.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913    0.1833   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2769   -0.3390    0.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3617    0.3371    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5391    1.5343    0.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3488   -0.3365    1.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5321    0.5639    2.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4458    0.1849    3.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8947    0.2220    3.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7469   -0.3527    2.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8341    0.3629    1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7151   -0.4068    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7667    0.3837   -0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6395   -0.3704   -1.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2509    2.5145    0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1022    2.5286   -0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5017    1.2509    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9690    1.4689   -1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1946    0.5875    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1512    0.5399   -1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2191   -0.5054   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6649   -1.6331   -2.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2517   -0.6128   -2.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6982   -2.8911   -2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4484   -2.7160   -0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420   -2.4566   -0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7761   -0.9311    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4387   -0.0392   -2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6770   -1.5803   -2.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8519    0.4695   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0437    0.1368   -2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3696   -2.1372   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358   -1.7713    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7536    0.1173    0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145   -1.3557    0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051    0.7386   -1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978   -0.7899   -1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1023    2.4428   -1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369    2.9845   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881    2.0517    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237    1.5441    1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7851    0.5818   -1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747   -0.6262   -1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1969   -0.6329    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8036   -1.2507    1.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6823    1.6248    2.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4729    0.6531    3.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0810   -0.8366    4.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1546    0.8519    4.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2652   -0.1703    4.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1896    1.3451    3.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5295   -1.4467    2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8058   -0.3928    3.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4724    1.3249    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8930    0.6859    0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2783   -1.4232    0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7210   -0.4591    0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7395    0.5389   -1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1912    1.3801   -0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2441   -0.2010   -2.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5635   -1.4481   -1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6750    0.0115   -1.8052 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  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  1
 17 57  1  0
 18 58  1  0
 18 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
M  END

Synonyms

Value	Source
1-animal fats-3-dodecanoyl-sn-glycerol	Lipid Annotator, HMDB
1-decanoic acid-3-dodecanoyl-sn-glycerol	Lipid Annotator, HMDB
DAG(10:0/0:0/12:0)	Lipid Annotator, HMDB
Diacylglycerol(22:0)	Lipid Annotator, HMDB
DG(10:0/0:0/12:0)	Lipid Annotator
Diglyceride	Lipid Annotator, HMDB
Diacylglycerol(10:0/0:0/12:0)	Lipid Annotator, HMDB
DG(22:0)	Lipid Annotator, HMDB
Diacylglycerol	Lipid Annotator, HMDB
DAG(22:0)	Lipid Annotator, HMDB

Chemical Formula

C₂₅H₄₈O₅

Average Molecular Weight

428.654

Monoisotopic Molecular Weight

428.350174646

IUPAC Name

(2R)-3-(decanoyloxy)-2-hydroxypropyl dodecanoate

Traditional Name

(2R)-3-(decanoyloxy)-2-hydroxypropyl dodecanoate

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C25H48O5/c1-3-5-7-9-11-12-14-16-18-20-25(28)30-22-23(26)21-29-24(27)19-17-15-13-10-8-6-4-2/h23,26H,3-22H2,1-2H3/t23-/m1/s1

InChI Key

KVRSPMKERWGHSY-HSZRJFAPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Diradylglycerols

Direct Parent

1,3-diacylglycerols

Alternative Parents

Substituents

1,3-acyl-sn-glycerol
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00015 g/L	ALOGPS
logP	7.47	ALOGPS
logP	7.56	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	13.63	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	121.69 m³·mol⁻¹	ChemAxon
Polarizability	54.65 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0a7r-9806500000-a25acfc8b5439893f95a	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-2660900000-07757e915684dc7bc91c	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-6950300000-2740d095b59ad4742415	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9320000000-bda49f0d209371757ea6	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004j-0640900000-df37ab42f485fbe46c1e	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dj-3940100000-eaf67a73733c9f2dc0a3	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fdk-0910000000-6204762a497287a62008	2021-09-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

#<MetaboliteProteinLink:0x000055b76d2448f0>

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
	Proteobacteria	1	Human	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0092964

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB064926

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131799350

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Kingsbury KJ, Morgan DM: The analysis of the fatty acids of normal human depot fat by gas-liquid chromatography. Biochem J. 1964 Jan;90(1):140-7. doi: 10.1042/bj0900140. [PubMed:5832283 ]
Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. doi: 10.1096/fasebj.11.1.9034165. [PubMed:9034165 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
Lopez-Lopez A, Lopez-Sabater MC, Campoy-Folgoso C, Rivero-Urgell M, Castellote-Bargallo AI: Fatty acid and sn-2 fatty acid composition in human milk from Granada (Spain) and in infant formulas. Eur J Clin Nutr. 2002 Dec;56(12):1242-54. doi: 10.1038/sj.ejcn.1601470. [PubMed:12494309 ]
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. doi: 10.1194/jlr.R600022-JLR200. 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. doi: 10.1194/jlr.R700005-JLR200. 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 ]
Quehenberger O, Armando AM, Brown AH, Milne SB, Myers DS, Merrill AH, Bandyopadhyay S, Jones KN, Kelly S, Shaner RL, Sullards CM, Wang E, Murphy RC, Barkley RM, Leiker TJ, Raetz CR, Guan Z, Laird GM, Six DA, Russell DW, McDonald JG, Subramaniam S, Fahy E, Dennis EA: Lipidomics reveals a remarkable diversity of lipids in human plasma. J Lipid Res. 2010 Nov;51(11):3299-305. doi: 10.1194/jlr.M009449. Epub 2010 Jul 29. [PubMed:20671299 ]
Jenkins B, West JA, Koulman A: A review of odd-chain fatty acid metabolism and the role of pentadecanoic Acid (c15:0) and heptadecanoic Acid (c17:0) in health and disease. Molecules. 2015 Jan 30;20(2):2425-44. doi: 10.3390/molecules20022425. [PubMed:25647578 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for DG(12:0/10:0/0:0) (MMDBc0031811)

MOL for #<Metabolite:0x000055b76de94f38>

3D MOL for #<Metabolite:0x000055b76de94f38>

3D SDF for #<Metabolite:0x000055b76de94f38>

3D-SDF for #<Metabolite:0x000055b76de94f38>

PDB for #<Metabolite:0x000055b76de94f38>

3D PDB for #<Metabolite:0x000055b76de94f38>

SMILES for #<Metabolite:0x000055b76de94f38>

INCHI for #<Metabolite:0x000055b76de94f38>

Structure for #<Metabolite:0x000055b76de94f38>

3D Structure for #<Metabolite:0x000055b76de94f38>