MiMeDB: Showing metabocard for MG(22:1(13Z)/0:0/0:0) (MMDBc0047822)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:44:22 UTC

Update Date

2024-04-30 20:31:08 UTC

Metabolite ID

MMDBc0047822

Metabolite Identification

Common Name

MG(22:1(13Z)/0:0/0:0)

Description

MG(22:1(13Z)/0:0/0:0) is a monoacylglyceride. A monoglyceride, more correctly known as a monoacylglycerol, is a glyceride consisting of one fatty acid chain covalently bonded to a glycerol molecule through an ester linkage. Monoacylglycerol can be broadly divided into two groups; 1-monoacylglycerols (or 3-monoacylglycerols) and 2-monoacylglycerols, depending on the position of the ester bond on the glycerol moiety. Normally the 1-/3-isomers are not distinguished from each other and are termed 'alpha-monoacylglycerols', while the 2-isomers are beta-monoacylglycerols. Monoacylglycerols are formed biochemically via release of a fatty acid from diacylglycerol by diacylglycerol lipase or hormone sensitive lipase. Monoacylglycerols are broken down by monoacylglycerol lipase. They tend to be minor components only of most plant and animal tissues, and indeed would not be expected to accumulate because their strong detergent properties would have a disruptive effect on membranes. 2-Monoacylglycerols are a major end product of the intestinal digestion of dietary fats in animals via the enzyme pancreatic lipase. They are taken up directly by the intestinal cells and converted to triacylglycerols via the monoacylglycerol pathway before being transported in lymph to the liver. Mono- and Diglycerides are commonly added to commercial food products in small quantities. They act as emulsifiers, helping to mix ingredients such as oil and water that would not otherwise blend well.

Structure

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


  Mrv0541 02241201462D          

 30 29  0  0  1  0            999 V2000
   22.4141   -6.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7390   -7.3229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.0638   -6.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0892   -7.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3887   -7.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2821   -7.8928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2568   -7.9225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6702   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3846   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0991   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8136   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5281   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2426   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9570   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6716   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3860   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1004   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8149   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5295   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2439   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9584   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6729   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3873   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1018   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8163   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5308   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2453   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9597   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6742   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6742   -6.0855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  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  5  1  0  0  0  0
 29 30  2  0  0  0  0
M  END

HMDB0011582
     RDKit          3D
MG(22:1(13Z)/0:0/0:0)
 77 76  0  0  0  0  0  0  0  0999 V2000
   -9.9322   -0.2732   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3867    0.5131    0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4637    0.6571    1.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1586    1.3109    1.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1987    0.6465    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7680   -0.7174    1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8360   -1.3333    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5810   -0.5593   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613   -0.3487    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314   -0.7826    1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8545   -1.5255    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898   -0.7940   -0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234    0.5382   -0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1274    1.3919   -1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601    1.8983   -0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584    0.9664   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006    0.0759   -1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7076    0.7217   -2.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0662    1.2228   -1.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5474    2.0551   -0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7779    1.3380    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8651    0.3142    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4994   -0.8120   -0.2356 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1556    0.6742    0.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2520   -0.1374    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3247   -1.2679    0.9929 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2547   -2.1048    0.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5810   -2.1037    0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4818   -2.7283   -0.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6002    0.3832   -1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7968   -0.8473   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1590   -1.0147   -0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8176    1.5082    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3151   -0.0183    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3784   -0.3321    2.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0008    1.2919    2.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6454    1.3728    2.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3448    2.3346    1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2534    1.2787    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4642    0.6787   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2505   -0.5676    2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5894   -1.4072    1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3975   -1.3430   -0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6446   -2.4106    0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8940    0.4748   -0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0849   -0.9895   -0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2274    0.2153    1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939   -0.5644    2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106   -1.8799   -0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272   -2.4584    0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0821   -0.7113    0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850   -1.4149   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7217    0.3900   -1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4968    1.1648   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339    2.2135   -2.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933    0.7427   -2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919    2.7610   -1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8174    2.4645    0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0280    1.6810    0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675    0.4080    0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869   -0.6152   -0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371   -0.6487   -1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0737    1.5274   -2.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7725   -0.0616   -3.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7961    0.3149   -2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.7906   -2.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9125    2.9818   -0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5635    2.4960   -1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9183    0.8301    0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2380    2.0584    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2754   -0.5265   -1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1749    0.5118    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3811   -0.7874    2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4351   -2.9684    1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4666   -1.4520    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6475   -2.8359    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3660   -2.7209   -0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  1
 27 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  0
M  END


  Mrv0541 02241201462D          

 30 29  0  0  1  0            999 V2000
   22.4141   -6.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7390   -7.3229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.0638   -6.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0892   -7.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3887   -7.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2821   -7.8928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2568   -7.9225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6702   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3846   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0991   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8136   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5281   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2426   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9570   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6716   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3860   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1004   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8149   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5295   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2439   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9584   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6729   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3873   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1018   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8163   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5308   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2453   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9597   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6742   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6742   -6.0855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  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  5  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047822

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](O)(CO)COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C25H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-23-24(27)22-26/h9-10,24,26-27H,2-8,11-23H2,1H3/b10-9-/t24-/m0/s1

> <INCHI_KEY>
ZXNAIPHYBVMMPY-DHSLYTQISA-N

> <FORMULA>
C25H48O4

> <MOLECULAR_WEIGHT>
412.6462

> <EXACT_MASS>
412.355260024

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
53.58685275908476

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,3-dihydroxypropyl (13Z)-docos-13-enoate

> <ALOGPS_LOGP>
8.05

> <JCHEM_LOGP>
7.387530213000001

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561713304317518

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.619245765321082

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968684336972288

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
122.83009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropyl (13Z)-docos-13-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011582
     RDKit          3D
MG(22:1(13Z)/0:0/0:0)
 77 76  0  0  0  0  0  0  0  0999 V2000
   -9.9322   -0.2732   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3867    0.5131    0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4637    0.6571    1.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1586    1.3109    1.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1987    0.6465    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7680   -0.7174    1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8360   -1.3333    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5810   -0.5593   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613   -0.3487    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314   -0.7826    1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8545   -1.5255    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898   -0.7940   -0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234    0.5382   -0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1274    1.3919   -1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601    1.8983   -0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584    0.9664   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006    0.0759   -1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7076    0.7217   -2.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0662    1.2228   -1.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5474    2.0551   -0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7779    1.3380    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8651    0.3142    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4994   -0.8120   -0.2356 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1556    0.6742    0.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2520   -0.1374    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3247   -1.2679    0.9929 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2547   -2.1048    0.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5810   -2.1037    0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4818   -2.7283   -0.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6002    0.3832   -1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7968   -0.8473   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1590   -1.0147   -0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8176    1.5082    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3151   -0.0183    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3784   -0.3321    2.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0008    1.2919    2.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6454    1.3728    2.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3448    2.3346    1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2534    1.2787    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4642    0.6787   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2505   -0.5676    2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5894   -1.4072    1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3975   -1.3430   -0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6446   -2.4106    0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8940    0.4748   -0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0849   -0.9895   -0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2274    0.2153    1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939   -0.5644    2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106   -1.8799   -0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272   -2.4584    0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0821   -0.7113    0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850   -1.4149   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7217    0.3900   -1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4968    1.1648   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339    2.2135   -2.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933    0.7427   -2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919    2.7610   -1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8174    2.4645    0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0280    1.6810    0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675    0.4080    0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869   -0.6152   -0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371   -0.6487   -1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0737    1.5274   -2.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7725   -0.0616   -3.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7961    0.3149   -2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.7906   -2.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9125    2.9818   -0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5635    2.4960   -1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9183    0.8301    0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2380    2.0584    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2754   -0.5265   -1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1749    0.5118    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3811   -0.7874    2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4351   -2.9684    1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4666   -1.4520    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6475   -2.8359    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3660   -2.7209   -0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  1
 27 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      41.840 -12.942   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      40.579 -13.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      39.319 -12.942   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      43.100 -13.669   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      38.059 -13.669   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      39.727 -14.733   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      41.546 -14.789   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0       8.718 -12.899   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.051 -13.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.385 -12.899   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.719 -13.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.052 -12.899   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.386 -13.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.720 -12.899   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.054 -13.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.387 -12.899   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.721 -12.899   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.054 -13.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.388 -12.899   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.722 -13.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.056 -12.899   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      27.389 -13.669   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      28.723 -12.899   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      30.057 -13.669   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      31.390 -12.899   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      32.724 -13.669   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      34.058 -12.899   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      35.391 -13.669   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      36.725 -12.899   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      36.725 -11.360   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6    7                                             
CONECT    3    2    5                                                       
CONECT    4    1                                                            
CONECT    5    3   29                                                       
CONECT    6    2                                                            
CONECT    7    2                                                            
CONECT    8    9                                                            
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28    5   30                                                  
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

COMPND    HMDB0011582
HETATM    1  C1  UNL     1      -9.932  -0.273  -0.487  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.387   0.513   0.685  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.464   0.657   1.832  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.159   1.311   1.604  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.199   0.646   0.682  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.768  -0.717   1.166  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.836  -1.333   0.172  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.581  -0.559  -0.078  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.761  -0.349   1.108  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.531  -0.783   1.222  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.855  -1.525   0.167  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.590  -0.794  -0.326  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.923   0.538  -0.862  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.127   1.392  -1.442  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.260   1.898  -0.672  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.258   0.966  -0.070  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.901   0.076  -1.108  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.708   0.722  -2.141  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.066   1.223  -1.976  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.547   2.055  -0.876  1.00  0.00           C  
HETATM   21  C21 UNL     1       5.778   1.338   0.423  1.00  0.00           C  
HETATM   22  C22 UNL     1       6.865   0.314   0.117  1.00  0.00           C  
HETATM   23  O1  UNL     1       6.499  -0.812  -0.236  1.00  0.00           O  
HETATM   24  O2  UNL     1       8.156   0.674   0.240  1.00  0.00           O  
HETATM   25  C23 UNL     1       9.252  -0.137   0.009  1.00  0.00           C  
HETATM   26  C24 UNL     1       9.325  -1.268   0.993  1.00  0.00           C  
HETATM   27  O3  UNL     1       8.255  -2.105   0.954  1.00  0.00           O  
HETATM   28  C25 UNL     1      10.581  -2.104   0.791  1.00  0.00           C  
HETATM   29  O4  UNL     1      10.482  -2.728  -0.445  1.00  0.00           O  
HETATM   30  H1  UNL     1      -9.600   0.383  -1.348  1.00  0.00           H  
HETATM   31  H2  UNL     1     -10.797  -0.847  -0.965  1.00  0.00           H  
HETATM   32  H3  UNL     1      -9.159  -1.015  -0.333  1.00  0.00           H  
HETATM   33  H4  UNL     1     -10.818   1.508   0.350  1.00  0.00           H  
HETATM   34  H5  UNL     1     -11.315  -0.018   1.075  1.00  0.00           H  
HETATM   35  H6  UNL     1      -9.378  -0.332   2.349  1.00  0.00           H  
HETATM   36  H7  UNL     1     -10.001   1.292   2.607  1.00  0.00           H  
HETATM   37  H8  UNL     1      -7.645   1.373   2.604  1.00  0.00           H  
HETATM   38  H9  UNL     1      -8.345   2.335   1.206  1.00  0.00           H  
HETATM   39  H10 UNL     1      -6.253   1.279   0.746  1.00  0.00           H  
HETATM   40  H11 UNL     1      -7.464   0.679  -0.384  1.00  0.00           H  
HETATM   41  H12 UNL     1      -6.250  -0.568   2.168  1.00  0.00           H  
HETATM   42  H13 UNL     1      -7.589  -1.407   1.382  1.00  0.00           H  
HETATM   43  H14 UNL     1      -6.398  -1.343  -0.809  1.00  0.00           H  
HETATM   44  H15 UNL     1      -5.645  -2.411   0.377  1.00  0.00           H  
HETATM   45  H16 UNL     1      -4.894   0.475  -0.431  1.00  0.00           H  
HETATM   46  H17 UNL     1      -4.085  -0.990  -0.957  1.00  0.00           H  
HETATM   47  H18 UNL     1      -4.227   0.215   1.952  1.00  0.00           H  
HETATM   48  H19 UNL     1      -1.994  -0.564   2.177  1.00  0.00           H  
HETATM   49  H20 UNL     1      -2.411  -1.880  -0.676  1.00  0.00           H  
HETATM   50  H21 UNL     1      -1.427  -2.458   0.663  1.00  0.00           H  
HETATM   51  H22 UNL     1       0.082  -0.711   0.543  1.00  0.00           H  
HETATM   52  H23 UNL     1      -0.085  -1.415  -1.087  1.00  0.00           H  
HETATM   53  H24 UNL     1      -1.722   0.390  -1.670  1.00  0.00           H  
HETATM   54  H25 UNL     1      -1.497   1.165  -0.095  1.00  0.00           H  
HETATM   55  H26 UNL     1      -0.334   2.213  -2.095  1.00  0.00           H  
HETATM   56  H27 UNL     1       0.593   0.743  -2.290  1.00  0.00           H  
HETATM   57  H28 UNL     1       1.792   2.761  -1.210  1.00  0.00           H  
HETATM   58  H29 UNL     1       0.817   2.464   0.224  1.00  0.00           H  
HETATM   59  H30 UNL     1       3.028   1.681   0.362  1.00  0.00           H  
HETATM   60  H31 UNL     1       1.868   0.408   0.760  1.00  0.00           H  
HETATM   61  H32 UNL     1       3.587  -0.615  -0.524  1.00  0.00           H  
HETATM   62  H33 UNL     1       2.137  -0.649  -1.518  1.00  0.00           H  
HETATM   63  H34 UNL     1       3.074   1.527  -2.691  1.00  0.00           H  
HETATM   64  H35 UNL     1       3.772  -0.062  -3.006  1.00  0.00           H  
HETATM   65  H36 UNL     1       5.796   0.315  -2.110  1.00  0.00           H  
HETATM   66  H37 UNL     1       5.333   1.791  -2.976  1.00  0.00           H  
HETATM   67  H38 UNL     1       4.913   2.982  -0.712  1.00  0.00           H  
HETATM   68  H39 UNL     1       6.563   2.496  -1.144  1.00  0.00           H  
HETATM   69  H40 UNL     1       4.918   0.830   0.830  1.00  0.00           H  
HETATM   70  H41 UNL     1       6.238   2.058   1.156  1.00  0.00           H  
HETATM   71  H42 UNL     1       9.275  -0.526  -1.054  1.00  0.00           H  
HETATM   72  H43 UNL     1      10.175   0.512   0.149  1.00  0.00           H  
HETATM   73  H44 UNL     1       9.381  -0.787   2.018  1.00  0.00           H  
HETATM   74  H45 UNL     1       8.435  -2.968   1.381  1.00  0.00           H  
HETATM   75  H46 UNL     1      11.467  -1.452   0.812  1.00  0.00           H  
HETATM   76  H47 UNL     1      10.647  -2.836   1.615  1.00  0.00           H  
HETATM   77  H48 UNL     1      11.366  -2.721  -0.864  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9   45   46
CONECT    9   10   10   47
CONECT   10   11   48
CONECT   11   12   49   50
CONECT   12   13   51   52
CONECT   13   14   53   54
CONECT   14   15   55   56
CONECT   15   16   57   58
CONECT   16   17   59   60
CONECT   17   18   61   62
CONECT   18   19   63   64
CONECT   19   20   65   66
CONECT   20   21   67   68
CONECT   21   22   69   70
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   71   72
CONECT   26   27   28   73
CONECT   27   74
CONECT   28   29   75   76
CONECT   29   77
END

HMDB0011582
     RDKit          3D
MG(22:1(13Z)/0:0/0:0)
 77 76  0  0  0  0  0  0  0  0999 V2000
   -9.9322   -0.2732   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3867    0.5131    0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4637    0.6571    1.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1586    1.3109    1.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1987    0.6465    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7680   -0.7174    1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8360   -1.3333    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5810   -0.5593   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613   -0.3487    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314   -0.7826    1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8545   -1.5255    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898   -0.7940   -0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234    0.5382   -0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1274    1.3919   -1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601    1.8983   -0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584    0.9664   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006    0.0759   -1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7076    0.7217   -2.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0662    1.2228   -1.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5474    2.0551   -0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7779    1.3380    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8651    0.3142    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4994   -0.8120   -0.2356 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1556    0.6742    0.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2520   -0.1374    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3247   -1.2679    0.9929 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2547   -2.1048    0.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5810   -2.1037    0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4818   -2.7283   -0.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6002    0.3832   -1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7968   -0.8473   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1590   -1.0147   -0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8176    1.5082    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3151   -0.0183    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3784   -0.3321    2.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0008    1.2919    2.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6454    1.3728    2.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3448    2.3346    1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2534    1.2787    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4642    0.6787   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2505   -0.5676    2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5894   -1.4072    1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3975   -1.3430   -0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6446   -2.4106    0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8940    0.4748   -0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0849   -0.9895   -0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2274    0.2153    1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939   -0.5644    2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106   -1.8799   -0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272   -2.4584    0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0821   -0.7113    0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850   -1.4149   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7217    0.3900   -1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4968    1.1648   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339    2.2135   -2.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933    0.7427   -2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919    2.7610   -1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8174    2.4645    0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0280    1.6810    0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675    0.4080    0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869   -0.6152   -0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371   -0.6487   -1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0737    1.5274   -2.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7725   -0.0616   -3.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7961    0.3149   -2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.7906   -2.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9125    2.9818   -0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5635    2.4960   -1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9183    0.8301    0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2380    2.0584    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2754   -0.5265   -1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1749    0.5118    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3811   -0.7874    2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4351   -2.9684    1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4666   -1.4520    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6475   -2.8359    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3660   -2.7209   -0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  1
 27 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  0
M  END

Synonyms

Value	Source
1-(13Z-Docosenoyl)-rac-glycerol	HMDB
1-Erucoyl-glycerol	HMDB
1-Monoacylglyceride	HMDB
1-Monoacylglycerol	HMDB
a-Monoacylglycerol	HMDB
alpha-Monoacylglycerol	HMDB
MAG(22:1)	HMDB
MAG(22:1/0:0)	HMDB
MAG(22:1n9/0:0)	HMDB
MAG(22:1W9/0:0)	HMDB
MG(22:1)	HMDB
MG(22:1/0:0)	HMDB
MG(22:1n9/0:0)	HMDB
MG(22:1W9/0:0)	HMDB

Molecular Formula

C₂₅H₄₈O₄

Average Mass

412.6462

Monoisotopic Mass

412.355260024

IUPAC Name

(2S)-2,3-dihydroxypropyl (13Z)-docos-13-enoate

Traditional Name

(2S)-2,3-dihydroxypropyl (13Z)-docos-13-enoate

CAS Registry Number

Not Available

SMILES

[H][C@](O)(CO)COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

InChI Identifier

InChI=1S/C25H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-23-24(27)22-26/h9-10,24,26-27H,2-8,11-23H2,1H3/b10-9-/t24-/m0/s1

InChI Key

ZXNAIPHYBVMMPY-DHSLYTQISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Monoradylglycerols

Direct Parent

1-monoacylglycerols

Alternative Parents

Substituents

1-acyl-sn-glycerol
Fatty acid ester
Fatty acyl
1,2-diol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00021 g/L	ALOGPS
logP	8.05	ALOGPS
logP	7.39	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	122.83 m³·mol⁻¹	ChemAxon
Polarizability	53.59 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 (2 TMS) - 70eV, Positive	splash10-0fdo-9671130000-de6926a4b171eb4f3a04	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	splash10-001i-0000900000-15b82c7c2676cc859a9e	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000900000-15b82c7c2676cc859a9e	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03t2-0009600000-902f49e0b5579d804608	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-5009700000-c476cec7f8f17ee71fdd	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-8009000000-6fb52de21c2d6db8f8d2	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0670-8509000000-f9c567402c3b885ebfd8	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000900000-2a8532bfe57a6ee527b6	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000900000-2a8532bfe57a6ee527b6	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kb-9000500000-66f63948ae37a938d6f9	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01vk-1009200000-7bacd40dfba9115f866f	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00fr-7139100000-012e924cff2e9f3f1ffa	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4j-9200000000-32cdf95628187f6449d3	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000900000-243b33b1a7c269b48762	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000900000-243b33b1a7c269b48762	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-022k-0009200000-46a0a46f333636220da7	2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

All Tissues
Feces

Tissue Locations

All Tissues

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191984	Monoglyceride lipase	Enzyme	Q99685	Homo sapiens
MMDBp0192180	Hormone-sensitive lipase	Unknown	Q05469	Homo sapiens
MMDBp0193807	2-acylglycerol O-acyltransferase 2	Enzyme	Q3SYC2	Homo sapiens
MMDBp0193981	2-acylglycerol O-acyltransferase 1	Enzyme	Q96PD6	Homo sapiens
MMDBp0194080	2-acylglycerol O-acyltransferase 3	Enzyme	Q86VF5	Homo sapiens
MMDBp0194109	Lysophosphatidic acid phosphatase type 6	Enzyme	Q9NPH0	Homo sapiens
MMDBp0195471	Acylglycerol kinase, mitochondrial	Unknown	Q53H12	Homo sapiens
MMDBp0196461	Ectonucleotide pyrophosphatase/phosphodiesterase family member 6	Enzyme	Q6UWR7	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human All tissues	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	28587349

External Links

HMDB ID

HMDB0011582

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028295

KNApSAcK ID

Not Available

Chemspider ID

24765800

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53480990

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

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 ]
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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for MG(22:1(13Z)/0:0/0:0) (MMDBc0047822)

MOL for #<Metabolite:0x00007fecb9b53440>

3D MOL for #<Metabolite:0x00007fecb9b53440>

3D SDF for #<Metabolite:0x00007fecb9b53440>

3D-SDF for #<Metabolite:0x00007fecb9b53440>

PDB for #<Metabolite:0x00007fecb9b53440>

3D PDB for #<Metabolite:0x00007fecb9b53440>

SMILES for #<Metabolite:0x00007fecb9b53440>

INCHI for #<Metabolite:0x00007fecb9b53440>

Structure for #<Metabolite:0x00007fecb9b53440>

3D Structure for #<Metabolite:0x00007fecb9b53440>