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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (131)transporters (1) Show 132 proteins XML

enzymes (131)transporters (1) Show 132 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-09 08:07:03 UTC

Update Date

2022-11-30 19:26:36 UTC

HMDB ID

HMDB0116423

Secondary Accession Numbers

None

Metabolite Identification

Common Name

DG(9D3/11D5/0:0)

Description

Diglycerides (DGs) are also known as diacylglycerols or diacylglycerides, meaning that they are glycerides consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. DG(9D3/11D5/0:0), in particular, consists of one chain of 9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoic acid at the C-1 position and one chain of 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoic acid at the C-2 position. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Diacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections.

Structure

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


  Mrv1652309091710062D          

 51 52  0  0  1  0            999 V2000
   36.8769   -5.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9959   -6.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0493   -9.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8050   -8.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3686   -5.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6130   -5.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0564   -5.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8164   -6.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5715   -6.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5675   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8531   -7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2820   -7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1386   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1360   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8505   -7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9965   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4215   -7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5649   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4241   -7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7510   -6.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7109   -7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7070   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2794   -7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7096   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1519   -7.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2661   -6.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9926   -7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4254   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9939   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9952   -7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8518   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1373   -7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3849   -8.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1919   -8.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0331   -6.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2261   -6.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8518   -7.4467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9724   -7.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4456   -6.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2781   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1399   -7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7083   -7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2807   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5662   -8.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7083   -6.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2807   -8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4228   -7.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5662   -7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244   -7.1111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8936   -7.3697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1373   -7.8592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 20  9  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25  8  1  0  0  0  0
 26 20  1  0  0  0  0
 27 22  1  0  0  0  0
 28 21  1  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 33  3  1  0  0  0  0
 34  4  1  0  0  0  0
 34 33  1  0  0  0  0
 35  5  1  0  0  0  0
 36  6  1  0  0  0  0
 36 35  1  0  0  0  0
 37 31  1  0  0  0  0
 37 32  1  0  0  0  0
 38 25  1  0  0  0  0
 38 33  2  0  0  0  0
 39 26  1  0  0  0  0
 39 35  2  0  0  0  0
 40 27  1  0  0  0  0
 40 34  2  0  0  0  0
 41 28  1  0  0  0  0
 41 36  2  0  0  0  0
 42 29  1  0  0  0  0
 43 30  1  0  0  0  0
 44 31  1  0  0  0  0
 45 42  2  0  0  0  0
 46 43  2  0  0  0  0
 47 32  1  0  0  0  0
 47 42  1  0  0  0  0
 37 48  1  6  0  0  0
 48 43  1  0  0  0  0
 49 38  1  0  0  0  0
 49 40  1  0  0  0  0
 50 39  1  0  0  0  0
 50 41  1  0  0  0  0
 37 51  1  6  0  0  0
M  END

HMDB0116423
     RDKit          3D
DG(9D3/11D5/0:0)
122123  0  0  0  0  0  0  0  0999 V2000
  -14.1289    1.8774   -1.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1406    2.9571   -1.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1022    3.2011   -0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1551    2.1247   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6833    0.8511    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5696   -0.1189    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1150   -0.3933    1.7367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1631   -1.2641    1.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3357   -1.8894    2.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9668   -1.2411    2.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0556    0.2343    2.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7269    0.9105    2.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0940    0.8106    1.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7107    1.4568    1.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7805    0.7898    2.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5201   -0.6422    2.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8482   -1.2505    1.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4693   -1.0598   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427   -1.8882   -1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969   -3.0659   -1.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5595   -1.3285   -1.6696 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406   -2.0760   -2.5861 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2472   -1.4024   -3.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0408   -1.3174   -4.4372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6243   -2.2545   -2.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790   -1.1256   -1.8504 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2019   -0.0293   -1.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721    0.0615   -0.3838 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859    1.1087   -1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5107    0.6993   -1.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0667   -0.4685   -0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3631   -0.9958   -1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4915   -0.0269   -1.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8511    0.5102   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2272   -0.5650    0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3712   -1.4230    0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6289   -0.6558    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8225    0.6259    0.4827 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0436    0.9869    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6032    2.3829    0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4131    2.6115    1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9169    4.0494    1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7415   -0.1582   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2041   -0.2348   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8569   -1.2021    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1095   -2.6384   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9762   -1.5833    0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9856   -2.5387   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8968   -0.8327   -0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0633   -0.8502   -1.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1849    2.1998   -1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9963    0.9478   -1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2228    1.6636   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7167    2.8413   -2.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7364    3.9151   -1.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6023    3.6130    0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4741    4.0844   -0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4776    1.9062   -1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4161    2.5691    0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2730    1.0412    1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3350    0.2904   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2482   -2.9770    2.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8788   -1.7412    3.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5324   -1.4426    1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3276   -1.7230    3.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5509    0.4034    3.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6745    0.6826    2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0950    0.4837    3.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8963    1.9745    3.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7317    1.3558    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0120   -0.2276    1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9061    2.4924    2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3753    1.5417    0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718    1.0822    3.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7756    1.3173    2.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689   -0.9303    3.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4788   -1.2532    2.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7578   -0.9360    1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401   -2.3770    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578    0.0089   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5072   -1.4002   -0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2392   -3.0900   -2.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7202   -0.4142   -3.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240   -2.0501   -4.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1849   -1.8733   -5.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778   -2.8368   -1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1662   -2.9697   -2.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430    1.9504   -1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2862    1.3848    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1829    1.5761   -1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3218    0.5077   -2.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2844   -0.0813    0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3665   -1.3142   -0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2569   -1.3545   -2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6035   -1.9136   -0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1889    0.8425   -2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3710   -0.5274   -1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6846    1.2083   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9626    1.0371    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4662   -0.0357    1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3354   -1.1995    1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5967   -2.2084    1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1555   -1.9973   -0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3113    2.4489   -0.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8182    3.1357    0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2872    1.9134    1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8228    2.4852    2.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2189    4.4398    2.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7808    4.0541    0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1448    4.7166    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5247    0.6875   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309091710062D          

 51 52  0  0  1  0            999 V2000
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   34.7510   -6.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2794   -7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  1  1  0  0  0  0
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 33  3  1  0  0  0  0
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 37 48  1  6  0  0  0
 48 43  1  0  0  0  0
 49 38  1  0  0  0  0
 49 40  1  0  0  0  0
 50 39  1  0  0  0  0
 50 41  1  0  0  0  0
 37 51  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0116423

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCCC1=C(C)C(C)=C(CCC)O1)OC(=O)CCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1

> <INCHI_IDENTIFIER>
InChI=1S/C43H72O7/c1-7-9-20-26-39-35(5)36(6)41(50-39)28-21-16-12-10-11-13-19-24-30-43(46)48-37(31-44)32-47-42(45)29-23-18-15-14-17-22-27-40-34(4)33(3)38(49-40)25-8-2/h37,44H,7-32H2,1-6H3/t37-/m0/s1

> <INCHI_KEY>
GSRJMVBRLHHLJF-QNGWXLTQSA-N

> <FORMULA>
C43H72O7

> <MOLECULAR_WEIGHT>
701.042

> <EXACT_MASS>
700.527804658

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
90.41857334845328

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}-3-hydroxypropan-2-yl 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate

> <ALOGPS_LOGP>
8.32

> <JCHEM_LOGP>
12.909821098666665

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.276815289268982

> <JCHEM_POLAR_SURFACE_AREA>
99.11

> <JCHEM_REFRACTIVITY>
204.8849000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}-3-hydroxypropan-2-yl 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0116423
     RDKit          3D
DG(9D3/11D5/0:0)
122123  0  0  0  0  0  0  0  0999 V2000
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    0.8240   -2.0501   -4.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1849   -1.8733   -5.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778   -2.8368   -1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2862    1.3848    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3113    2.4489   -0.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2872    1.9134    1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8228    2.4852    2.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2189    4.4398    2.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7808    4.0541    0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1448    4.7166    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5247    0.6875   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7750   -0.4551    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3228   -1.0946   -1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1936   -2.8407   -0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5911   -2.9876   -1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0752   -1.9729   -0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7435   -3.2601    0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1469   -0.8945   -2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5563    0.0080   -2.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5994   -1.7630   -2.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 09-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-17         0                                  
HETATM    1  C   UNK     0      68.837 -10.604   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.526 -12.690   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.359 -17.159   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.636 -16.462   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      62.288  -9.872   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      59.011 -10.568   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      67.305 -10.443   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.057 -12.851   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      66.400 -11.688   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      53.326 -13.900   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      51.992 -13.130   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      54.660 -13.130   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      50.659 -13.900   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.987 -13.900   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.321 -13.130   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      55.993 -13.900   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.653 -13.130   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.655 -13.900   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      49.325 -13.130   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      64.869 -11.527   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      57.327 -13.130   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.320 -13.900   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      35.988 -13.130   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      47.991 -13.900   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.684 -14.258   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      63.963 -12.773   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      27.986 -13.130   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      58.661 -13.900   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      37.322 -13.900   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      46.658 -13.130   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      42.657 -15.440   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      41.323 -13.130   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.985 -15.752   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      26.491 -15.432   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      61.662 -11.279   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      60.155 -11.599   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      42.657 -13.900   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      24.215 -14.419   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      62.432 -12.612   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      26.652 -13.900   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      59.994 -13.130   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      38.656 -13.130   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      45.324 -13.900   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      43.990 -16.210   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      38.656 -11.590   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      45.324 -15.440   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      39.989 -13.900   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      43.990 -13.130   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      25.246 -13.274   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      61.401 -13.757   0.000  0.00  0.00           O+0
HETATM   51  H   UNK     0      41.323 -14.670   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3   33                                                            
CONECT    4   34                                                            
CONECT    5   35                                                            
CONECT    6   36                                                            
CONECT    7    1    9                                                       
CONECT    8    2   25                                                       
CONECT    9    7   20                                                       
CONECT   10   11   12                                                       
CONECT   11   10   13                                                       
CONECT   12   10   16                                                       
CONECT   13   11   19                                                       
CONECT   14   15   17                                                       
CONECT   15   14   18                                                       
CONECT   16   12   21                                                       
CONECT   17   14   22                                                       
CONECT   18   15   23                                                       
CONECT   19   13   24                                                       
CONECT   20    9   26                                                       
CONECT   21   16   28                                                       
CONECT   22   17   27                                                       
CONECT   23   18   29                                                       
CONECT   24   19   30                                                       
CONECT   25    8   38                                                       
CONECT   26   20   39                                                       
CONECT   27   22   40                                                       
CONECT   28   21   41                                                       
CONECT   29   23   42                                                       
CONECT   30   24   43                                                       
CONECT   31   37   44                                                       
CONECT   32   37   47                                                       
CONECT   33    3   34   38                                                  
CONECT   34    4   33   40                                                  
CONECT   35    5   36   39                                                  
CONECT   36    6   35   41                                                  
CONECT   37   31   32   48   51                                             
CONECT   38   25   33   49                                                  
CONECT   39   26   35   50                                                  
CONECT   40   27   34   49                                                  
CONECT   41   28   36   50                                                  
CONECT   42   29   45   47                                                  
CONECT   43   30   46   48                                                  
CONECT   44   31                                                            
CONECT   45   42                                                            
CONECT   46   43                                                            
CONECT   47   32   42                                                       
CONECT   48   37   43                                                       
CONECT   49   38   40                                                       
CONECT   50   39   41                                                       
CONECT   51   37                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  104    0
END

COMPND    HMDB0116423
HETATM    1  C1  UNL     1     -14.129   1.877  -1.346  1.00  0.00           C  
HETATM    2  C2  UNL     1     -13.141   2.957  -1.659  1.00  0.00           C  
HETATM    3  C3  UNL     1     -12.102   3.201  -0.637  1.00  0.00           C  
HETATM    4  C4  UNL     1     -11.155   2.125  -0.301  1.00  0.00           C  
HETATM    5  C5  UNL     1     -11.683   0.851   0.242  1.00  0.00           C  
HETATM    6  C6  UNL     1     -10.570  -0.119   0.542  1.00  0.00           C  
HETATM    7  O1  UNL     1     -10.115  -0.393   1.737  1.00  0.00           O  
HETATM    8  C7  UNL     1      -9.163  -1.264   1.619  1.00  0.00           C  
HETATM    9  C8  UNL     1      -8.336  -1.889   2.692  1.00  0.00           C  
HETATM   10  C9  UNL     1      -6.967  -1.241   2.684  1.00  0.00           C  
HETATM   11  C10 UNL     1      -7.056   0.234   2.976  1.00  0.00           C  
HETATM   12  C11 UNL     1      -5.727   0.911   2.974  1.00  0.00           C  
HETATM   13  C12 UNL     1      -5.094   0.811   1.626  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.711   1.457   1.600  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.781   0.790   2.541  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.520  -0.642   2.412  1.00  0.00           C  
HETATM   17  C16 UNL     1      -1.848  -1.251   1.254  1.00  0.00           C  
HETATM   18  C17 UNL     1      -2.469  -1.060  -0.089  1.00  0.00           C  
HETATM   19  C18 UNL     1      -1.643  -1.888  -1.047  1.00  0.00           C  
HETATM   20  O2  UNL     1      -1.997  -3.066  -1.226  1.00  0.00           O  
HETATM   21  O3  UNL     1      -0.559  -1.329  -1.670  1.00  0.00           O  
HETATM   22  C19 UNL     1       0.241  -2.076  -2.586  1.00  0.00           C  
HETATM   23  C20 UNL     1       0.247  -1.402  -3.939  1.00  0.00           C  
HETATM   24  O4  UNL     1      -1.041  -1.317  -4.437  1.00  0.00           O  
HETATM   25  C21 UNL     1       1.624  -2.254  -2.044  1.00  0.00           C  
HETATM   26  O5  UNL     1       2.379  -1.126  -1.850  1.00  0.00           O  
HETATM   27  C22 UNL     1       2.202  -0.029  -1.083  1.00  0.00           C  
HETATM   28  O6  UNL     1       1.172   0.061  -0.384  1.00  0.00           O  
HETATM   29  C23 UNL     1       3.186   1.109  -1.015  1.00  0.00           C  
HETATM   30  C24 UNL     1       4.511   0.699  -1.644  1.00  0.00           C  
HETATM   31  C25 UNL     1       5.067  -0.469  -0.873  1.00  0.00           C  
HETATM   32  C26 UNL     1       6.363  -0.996  -1.388  1.00  0.00           C  
HETATM   33  C27 UNL     1       7.491  -0.027  -1.379  1.00  0.00           C  
HETATM   34  C28 UNL     1       7.851   0.510  -0.029  1.00  0.00           C  
HETATM   35  C29 UNL     1       8.227  -0.565   0.942  1.00  0.00           C  
HETATM   36  C30 UNL     1       9.371  -1.423   0.548  1.00  0.00           C  
HETATM   37  C31 UNL     1      10.629  -0.656   0.364  1.00  0.00           C  
HETATM   38  O7  UNL     1      10.823   0.626   0.483  1.00  0.00           O  
HETATM   39  C32 UNL     1      12.044   0.987   0.255  1.00  0.00           C  
HETATM   40  C33 UNL     1      12.603   2.383   0.306  1.00  0.00           C  
HETATM   41  C34 UNL     1      13.413   2.611   1.560  1.00  0.00           C  
HETATM   42  C35 UNL     1      13.917   4.049   1.478  1.00  0.00           C  
HETATM   43  C36 UNL     1      12.741  -0.158  -0.047  1.00  0.00           C  
HETATM   44  C37 UNL     1      14.204  -0.235  -0.382  1.00  0.00           C  
HETATM   45  C38 UNL     1      11.857  -1.202   0.019  1.00  0.00           C  
HETATM   46  C39 UNL     1      12.110  -2.638  -0.222  1.00  0.00           C  
HETATM   47  C40 UNL     1      -8.976  -1.583   0.284  1.00  0.00           C  
HETATM   48  C41 UNL     1      -7.986  -2.539  -0.280  1.00  0.00           C  
HETATM   49  C42 UNL     1      -9.897  -0.833  -0.411  1.00  0.00           C  
HETATM   50  C43 UNL     1     -10.063  -0.850  -1.884  1.00  0.00           C  
HETATM   51  H1  UNL     1     -15.185   2.200  -1.632  1.00  0.00           H  
HETATM   52  H2  UNL     1     -13.996   0.948  -1.965  1.00  0.00           H  
HETATM   53  H3  UNL     1     -14.223   1.664  -0.263  1.00  0.00           H  
HETATM   54  H4  UNL     1     -12.717   2.841  -2.697  1.00  0.00           H  
HETATM   55  H5  UNL     1     -13.736   3.915  -1.750  1.00  0.00           H  
HETATM   56  H6  UNL     1     -12.602   3.613   0.284  1.00  0.00           H  
HETATM   57  H7  UNL     1     -11.474   4.084  -0.981  1.00  0.00           H  
HETATM   58  H8  UNL     1     -10.478   1.906  -1.187  1.00  0.00           H  
HETATM   59  H9  UNL     1     -10.416   2.569   0.438  1.00  0.00           H  
HETATM   60  H10 UNL     1     -12.273   1.041   1.158  1.00  0.00           H  
HETATM   61  H11 UNL     1     -12.335   0.290  -0.458  1.00  0.00           H  
HETATM   62  H12 UNL     1      -8.248  -2.977   2.525  1.00  0.00           H  
HETATM   63  H13 UNL     1      -8.879  -1.741   3.639  1.00  0.00           H  
HETATM   64  H14 UNL     1      -6.532  -1.443   1.702  1.00  0.00           H  
HETATM   65  H15 UNL     1      -6.328  -1.723   3.456  1.00  0.00           H  
HETATM   66  H16 UNL     1      -7.551   0.403   3.958  1.00  0.00           H  
HETATM   67  H17 UNL     1      -7.675   0.683   2.151  1.00  0.00           H  
HETATM   68  H18 UNL     1      -5.095   0.484   3.785  1.00  0.00           H  
HETATM   69  H19 UNL     1      -5.896   1.975   3.264  1.00  0.00           H  
HETATM   70  H20 UNL     1      -5.732   1.356   0.903  1.00  0.00           H  
HETATM   71  H21 UNL     1      -5.012  -0.228   1.268  1.00  0.00           H  
HETATM   72  H22 UNL     1      -3.906   2.492   2.046  1.00  0.00           H  
HETATM   73  H23 UNL     1      -3.375   1.542   0.586  1.00  0.00           H  
HETATM   74  H24 UNL     1      -3.072   1.082   3.597  1.00  0.00           H  
HETATM   75  H25 UNL     1      -1.776   1.317   2.404  1.00  0.00           H  
HETATM   76  H26 UNL     1      -1.869  -0.930   3.322  1.00  0.00           H  
HETATM   77  H27 UNL     1      -3.479  -1.253   2.582  1.00  0.00           H  
HETATM   78  H28 UNL     1      -0.758  -0.936   1.223  1.00  0.00           H  
HETATM   79  H29 UNL     1      -1.740  -2.377   1.408  1.00  0.00           H  
HETATM   80  H30 UNL     1      -2.358   0.009  -0.441  1.00  0.00           H  
HETATM   81  H31 UNL     1      -3.507  -1.400  -0.175  1.00  0.00           H  
HETATM   82  H32 UNL     1      -0.239  -3.090  -2.651  1.00  0.00           H  
HETATM   83  H33 UNL     1       0.720  -0.414  -3.830  1.00  0.00           H  
HETATM   84  H34 UNL     1       0.824  -2.050  -4.635  1.00  0.00           H  
HETATM   85  H35 UNL     1      -1.185  -1.873  -5.237  1.00  0.00           H  
HETATM   86  H36 UNL     1       1.578  -2.837  -1.073  1.00  0.00           H  
HETATM   87  H37 UNL     1       2.166  -2.970  -2.732  1.00  0.00           H  
HETATM   88  H38 UNL     1       2.743   1.950  -1.574  1.00  0.00           H  
HETATM   89  H39 UNL     1       3.286   1.385   0.044  1.00  0.00           H  
HETATM   90  H40 UNL     1       5.183   1.576  -1.549  1.00  0.00           H  
HETATM   91  H41 UNL     1       4.322   0.508  -2.699  1.00  0.00           H  
HETATM   92  H42 UNL     1       5.284  -0.081   0.171  1.00  0.00           H  
HETATM   93  H43 UNL     1       4.366  -1.314  -0.782  1.00  0.00           H  
HETATM   94  H44 UNL     1       6.257  -1.355  -2.453  1.00  0.00           H  
HETATM   95  H45 UNL     1       6.604  -1.914  -0.811  1.00  0.00           H  
HETATM   96  H46 UNL     1       7.189   0.843  -2.006  1.00  0.00           H  
HETATM   97  H47 UNL     1       8.371  -0.527  -1.823  1.00  0.00           H  
HETATM   98  H48 UNL     1       8.685   1.208  -0.155  1.00  0.00           H  
HETATM   99  H49 UNL     1       6.963   1.037   0.410  1.00  0.00           H  
HETATM  100  H50 UNL     1       8.466  -0.036   1.909  1.00  0.00           H  
HETATM  101  H51 UNL     1       7.335  -1.199   1.206  1.00  0.00           H  
HETATM  102  H52 UNL     1       9.597  -2.208   1.312  1.00  0.00           H  
HETATM  103  H53 UNL     1       9.156  -1.997  -0.386  1.00  0.00           H  
HETATM  104  H54 UNL     1      13.311   2.449  -0.555  1.00  0.00           H  
HETATM  105  H55 UNL     1      11.818   3.136   0.229  1.00  0.00           H  
HETATM  106  H56 UNL     1      14.287   1.913   1.592  1.00  0.00           H  
HETATM  107  H57 UNL     1      12.823   2.485   2.475  1.00  0.00           H  
HETATM  108  H58 UNL     1      14.219   4.440   2.466  1.00  0.00           H  
HETATM  109  H59 UNL     1      14.781   4.054   0.779  1.00  0.00           H  
HETATM  110  H60 UNL     1      13.145   4.717   1.063  1.00  0.00           H  
HETATM  111  H61 UNL     1      14.525   0.688  -0.898  1.00  0.00           H  
HETATM  112  H62 UNL     1      14.775  -0.455   0.536  1.00  0.00           H  
HETATM  113  H63 UNL     1      14.323  -1.095  -1.099  1.00  0.00           H  
HETATM  114  H64 UNL     1      11.718  -3.271   0.628  1.00  0.00           H  
HETATM  115  H65 UNL     1      13.194  -2.841  -0.293  1.00  0.00           H  
HETATM  116  H66 UNL     1      11.591  -2.988  -1.156  1.00  0.00           H  
HETATM  117  H67 UNL     1      -8.382  -3.126  -1.111  1.00  0.00           H  
HETATM  118  H68 UNL     1      -7.075  -1.973  -0.575  1.00  0.00           H  
HETATM  119  H69 UNL     1      -7.744  -3.260   0.555  1.00  0.00           H  
HETATM  120  H70 UNL     1     -11.147  -0.894  -2.178  1.00  0.00           H  
HETATM  121  H71 UNL     1      -9.556   0.008  -2.378  1.00  0.00           H  
HETATM  122  H72 UNL     1      -9.599  -1.763  -2.312  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3   54   55
CONECT    3    4   56   57
CONECT    4    5   58   59
CONECT    5    6   60   61
CONECT    6    7   49   49
CONECT    7    8
CONECT    8    9   47   47
CONECT    9   10   62   63
CONECT   10   11   64   65
CONECT   11   12   66   67
CONECT   12   13   68   69
CONECT   13   14   70   71
CONECT   14   15   72   73
CONECT   15   16   74   75
CONECT   16   17   76   77
CONECT   17   18   78   79
CONECT   18   19   80   81
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23   25   82
CONECT   23   24   83   84
CONECT   24   85
CONECT   25   26   86   87
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30   88   89
CONECT   30   31   90   91
CONECT   31   32   92   93
CONECT   32   33   94   95
CONECT   33   34   96   97
CONECT   34   35   98   99
CONECT   35   36  100  101
CONECT   36   37  102  103
CONECT   37   38   45   45
CONECT   38   39
CONECT   39   40   43   43
CONECT   40   41  104  105
CONECT   41   42  106  107
CONECT   42  108  109  110
CONECT   43   44   45
CONECT   44  111  112  113
CONECT   45   46
CONECT   46  114  115  116
CONECT   47   48   49
CONECT   48  117  118  119
CONECT   49   50
CONECT   50  120  121  122
END

HMDB0116423
     RDKit          3D
DG(9D3/11D5/0:0)
122123  0  0  0  0  0  0  0  0999 V2000
  -14.1289    1.8774   -1.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1406    2.9571   -1.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1022    3.2011   -0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1551    2.1247   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6833    0.8511    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5696   -0.1189    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1150   -0.3933    1.7367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1631   -1.2641    1.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3357   -1.8894    2.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9668   -1.2411    2.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0556    0.2343    2.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7269    0.9105    2.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0940    0.8106    1.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7107    1.4568    1.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7805    0.7898    2.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5201   -0.6422    2.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8482   -1.2505    1.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4693   -1.0598   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427   -1.8882   -1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969   -3.0659   -1.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5595   -1.3285   -1.6696 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406   -2.0760   -2.5861 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2472   -1.4024   -3.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0408   -1.3174   -4.4372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6243   -2.2545   -2.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790   -1.1256   -1.8504 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2019   -0.0293   -1.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721    0.0615   -0.3838 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859    1.1087   -1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5107    0.6993   -1.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0667   -0.4685   -0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3631   -0.9958   -1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4915   -0.0269   -1.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8511    0.5102   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2272   -0.5650    0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3712   -1.4230    0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6289   -0.6558    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8225    0.6259    0.4827 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0436    0.9869    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6032    2.3829    0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4131    2.6115    1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9169    4.0494    1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7415   -0.1582   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2041   -0.2348   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8569   -1.2021    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1095   -2.6384   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9762   -1.5833    0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9856   -2.5387   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8968   -0.8327   -0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0633   -0.8502   -1.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1849    2.1998   -1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9963    0.9478   -1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2228    1.6636   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7167    2.8413   -2.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7364    3.9151   -1.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6023    3.6130    0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4741    4.0844   -0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4776    1.9062   -1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4161    2.5691    0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2730    1.0412    1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3350    0.2904   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2482   -2.9770    2.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8788   -1.7412    3.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5324   -1.4426    1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3276   -1.7230    3.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5509    0.4034    3.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6745    0.6826    2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0950    0.4837    3.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8963    1.9745    3.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7317    1.3558    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0120   -0.2276    1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9061    2.4924    2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3753    1.5417    0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718    1.0822    3.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7756    1.3173    2.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689   -0.9303    3.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4788   -1.2532    2.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7578   -0.9360    1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401   -2.3770    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578    0.0089   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5072   -1.4002   -0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2392   -3.0900   -2.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7202   -0.4142   -3.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240   -2.0501   -4.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1849   -1.8733   -5.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778   -2.8368   -1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1662   -2.9697   -2.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430    1.9504   -1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2862    1.3848    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1829    1.5761   -1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3218    0.5077   -2.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2844   -0.0813    0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3665   -1.3142   -0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2569   -1.3545   -2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6035   -1.9136   -0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1889    0.8425   -2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3710   -0.5274   -1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6846    1.2083   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9626    1.0371    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4662   -0.0357    1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3354   -1.1995    1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5967   -2.2084    1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1555   -1.9973   -0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3113    2.4489   -0.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8182    3.1357    0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2872    1.9134    1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8228    2.4852    2.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2189    4.4398    2.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7808    4.0541    0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1448    4.7166    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5247    0.6875   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7750   -0.4551    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3228   -1.0946   -1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7179   -3.2713    0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1936   -2.8407   -0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5911   -2.9876   -1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3816   -3.1259   -1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0752   -1.9729   -0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7435   -3.2601    0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1469   -0.8945   -2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5563    0.0080   -2.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5994   -1.7630   -2.3120 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
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 50121  1  0
 50122  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-1-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}-3-hydroxypropan-2-yl 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoic acid	Generator
DG(DiMe(9,3)/DiMe(11,5)/0:0)	SMPDB
Dag(9D3/11D5)	SMPDB
Dag(DiMe(9,3)/DiMe(11,5))	SMPDB
Diacylglycerol(9D3/11D5)	SMPDB
Diacylglycerol(DiMe(9,3)/DiMe(11,5))	SMPDB
Diglyceride	SMPDB
DG(9D3/11D5/0:0)	SMPDB

Chemical Formula

C₄₃H₇₂O₇

Average Molecular Weight

701.042

Monoisotopic Molecular Weight

700.527804658

IUPAC Name

(2S)-1-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}-3-hydroxypropan-2-yl 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate

Traditional Name

(2S)-1-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}-3-hydroxypropan-2-yl 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate

CAS Registry Number

Not Available

SMILES

[H][C@](CO)(COC(=O)CCCCCCCCC1=C(C)C(C)=C(CCC)O1)OC(=O)CCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1

InChI Identifier

InChI=1S/C43H72O7/c1-7-9-20-26-39-35(5)36(6)41(50-39)28-21-16-12-10-11-13-19-24-30-43(46)48-37(31-44)32-47-42(45)29-23-18-15-14-17-22-27-40-34(4)33(3)38(49-40)25-8-2/h37,44H,7-32H2,1-6H3/t37-/m0/s1

InChI Key

GSRJMVBRLHHLJF-QNGWXLTQSA-N

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as furanoid fatty acids. These are fatty acids containing a 5-alkylfuran-2-alkanoic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Furanoid fatty acids

Alternative Parents

Substituents

Furanoid fatty acid
1,2-acyl-sn-glycerol
Diacylglycerol
Diradylglycerol
Fatty acid ester
Glycerolipid
Hydroxy fatty acid
Dicarboxylic acid or derivatives
Heteroaromatic compound
Furan
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0116423)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Phosphatidylcholine Biosynthesis PC(9D3/11D5) (PathBank: SMP0030269)
Phosphatidylethanolamine Biosynthesis PE(9D3/11D5) (PathBank: SMP0030350)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	8.32	ALOGPS
logP	12.91	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	14.58	ChemAxon
pKa (Strongest Basic)	-2.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.11 Å²	ChemAxon
Rotatable Bond Count	32	ChemAxon
Refractivity	204.88 m³·mol⁻¹	ChemAxon
Polarizability	90.42 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	263.8	31661259
DarkChem	[M-H]-	255.305	31661259
DeepCCS	[M+H]+	280.393	30932474
DeepCCS	[M-H]-	277.997	30932474
DeepCCS	[M-2H]-	310.882	30932474
DeepCCS	[M+Na]+	286.305	30932474
AllCCS	[M+H]+	258.7	32859911
AllCCS	[M+H-H2O]+	258.2	32859911
AllCCS	[M+NH4]+	259.0	32859911
AllCCS	[M+Na]+	259.1	32859911
AllCCS	[M-H]-	247.1	32859911
AllCCS	[M+Na-2H]-	253.9	32859911
AllCCS	[M+HCOO]-	261.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.35 minutes	32390414
Predicted by Siyang on May 30, 2022	43.0346 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.39 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	5026.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1131.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	467.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	483.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1075.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1839.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1919.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	139.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	4012.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1379.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	4199.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1362.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	856.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	581.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	888.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	10.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
DG(9D3/11D5/0:0)	[H][C@](CO)(COC(=O)CCCCCCCCC1=C(C)C(C)=C(CCC)O1)OC(=O)CCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1	4505.0	Standard polar	33892256
DG(9D3/11D5/0:0)	[H][C@](CO)(COC(=O)CCCCCCCCC1=C(C)C(C)=C(CCC)O1)OC(=O)CCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1	4516.5	Standard non polar	33892256
DG(9D3/11D5/0:0)	[H][C@](CO)(COC(=O)CCCCCCCCC1=C(C)C(C)=C(CCC)O1)OC(=O)CCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1	4844.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - DG(9D3/11D5/0:0) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DG(9D3/11D5/0:0) GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(9D3/11D5/0:0) 10V, Positive-QTOF	splash10-0ue9-1049202300-f7e5ffcee08fb5557f99	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(9D3/11D5/0:0) 20V, Positive-QTOF	splash10-0kcr-3669212000-f49374df108ea8eac540	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(9D3/11D5/0:0) 40V, Positive-QTOF	splash10-05p2-6987220000-688bb318b0ac17849c57	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(9D3/11D5/0:0) 10V, Negative-QTOF	splash10-002e-0098104000-5d8fce8b4a992db2904f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(9D3/11D5/0:0) 20V, Negative-QTOF	splash10-002f-1193101000-77e85c829bb7459393bc	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(9D3/11D5/0:0) 40V, Negative-QTOF	splash10-002g-2394000000-062838d3d4d1cdd03036	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(9D3/11D5/0:0) 10V, Negative-QTOF	splash10-0005-5069005000-e2b045d74dcd43c1fb7d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(9D3/11D5/0:0) 20V, Negative-QTOF	splash10-00gl-9187001000-158e8b997e570891cade	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(9D3/11D5/0:0) 40V, Negative-QTOF	splash10-0a6r-2592000000-003309b7dfbeb4a98b8d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(9D3/11D5/0:0) 10V, Positive-QTOF	splash10-0f89-0339113300-6e08189499eeb9ed11dd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(9D3/11D5/0:0) 20V, Positive-QTOF	splash10-0fur-0659001000-a1a3868f02d103d6345e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(9D3/11D5/0:0) 40V, Positive-QTOF	splash10-05wr-1911000000-775a3a99da837d2baad7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(9D3/11D5/0:0) 10V, Positive-QTOF	splash10-00di-0000000900-8da33bf2a3be41790422	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(9D3/11D5/0:0) 20V, Positive-QTOF	splash10-00di-0000000900-8da33bf2a3be41790422	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(9D3/11D5/0:0) 40V, Positive-QTOF	splash10-00fr-0009600100-bc80c184a0db27f14f7a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(9D3/11D5/0:0) 10V, Positive-QTOF	splash10-014i-0000000900-89d2b3b6c17246b1f33d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(9D3/11D5/0:0) 20V, Positive-QTOF	splash10-0zgi-0009906300-a21fca027148bd4814ff	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(9D3/11D5/0:0) 40V, Positive-QTOF	splash10-1000-0009901700-fc41f83f1e5ffd8d78ed	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Phosphatidylcholine Biosynthesis PC(9D3/11D5)		Not Available
Phosphatidylethanolamine Biosynthesis PE(9D3/11D5)		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Only showing the first 10 proteins. There are 132 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Diacylglycerol kinase theta

General function:: Involved in diacylglycerol kinase activity
Specific function:: Phosphorylates diacylglycerol (DAG) to generate phosphatidic acid (PA). May regulate the activity of protein kinase C by controlling the balance between these two signaling lipids. Activated in the nucleus in response to alpha-thrombin and nerve growth factor. May be involved in cAMP- induced activation of NR5A1 and subsequent steroidogenic gene transcription by delivering PA as ligand for NR5A1. Acts synergistically with NR5A1 on CYP17 transcriptional activity
Gene Name:: DGKQ
Uniprot ID:: P52824
Molecular weight:: 101154.0

Enzyme Details

2. Pancreatic triacylglycerol lipase

General function:: Involved in catalytic activity
Specific function:: Not Available
Gene Name:: PNLIP
Uniprot ID:: P16233
Molecular weight:: 51156.48

Enzyme Details

3. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-1

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:: PLCB1
Uniprot ID:: Q9NQ66
Molecular weight:: 138565.805

Enzyme Details

4. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-4

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes. This form has a role in retina signal transduction.
Gene Name:: PLCB4
Uniprot ID:: Q15147
Molecular weight:: 136105.065

Enzyme Details

5. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-2

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:: PLCB2
Uniprot ID:: Q00722
Molecular weight:: 134023.21

Enzyme Details

6. Diacylglycerol kinase gamma

General function:: Involved in diacylglycerol kinase activity
Specific function:: Reverses the normal flow of glycerolipid biosynthesis by phosphorylating diacylglycerol back to phosphatidic acid
Gene Name:: DGKG
Uniprot ID:: P49619
Molecular weight:: 89095.3

Enzyme Details

7. Hepatic triacylglycerol lipase

General function:: Involved in catalytic activity
Specific function:: Hepatic lipase has the capacity to catalyze hydrolysis of phospholipids, mono-, di-, and triglycerides, and acyl-CoA thioesters. It is an important enzyme in HDL metabolism. Hepatic lipase binds heparin.
Gene Name:: LIPC
Uniprot ID:: P11150
Molecular weight:: 55914.1

Enzyme Details

8. Lysosomal acid lipase/cholesteryl ester hydrolase

General function:: Involved in lipid metabolic process
Specific function:: Crucial for the intracellular hydrolysis of cholesteryl esters and triglycerides that have been internalized via receptor-mediated endocytosis of lipoprotein particles. Important in mediating the effect of LDL (low density lipoprotein) uptake on suppression of hydroxymethylglutaryl-CoA reductase and activation of endogenous cellular cholesteryl ester formation.
Gene Name:: LIPA
Uniprot ID:: P38571
Molecular weight:: 45418.71

Enzyme Details

9. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-3

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:: PLCB3
Uniprot ID:: Q01970
Molecular weight:: 138797.725

Enzyme Details

10. Inactive pancreatic lipase-related protein 1

General function:: Involved in catalytic activity
Specific function:: May function as inhibitor of dietary triglyceride digestion. Lacks detectable lipase activity towards triglycerides, diglycerides, phosphatidylcholine, galactolipids or cholesterol esters (in vitro) (By similarity).
Gene Name:: PNLIPRP1
Uniprot ID:: P54315
Molecular weight:: Not Available

Transporters

Enzyme Details

1. Long-chain fatty acid transport protein 1

General function:: Lipid transport and metabolism
Specific function:: Involved in translocation of long-chain fatty acids (LFCA) across the plasma membrane. The LFCA import appears to be hormone-regulated in a tissue-specific manner. In adipocytes, but not myocytes, insulin induces a rapid translocation of FATP1 from intracellular compartments to the plasma membrane, paralleled by increased LFCA uptake. May act directly as a bona fide transporter, or alternatively, in a cytoplasmic or membrane- associated multimeric protein complex to trap and draw fatty acids towards accumulation. Plays a pivotal role in regulating available LFCA substrates from exogenous sources in tissues undergoing high levels of beta-oxidation or triglyceride synthesis. May be involved in regulation of cholesterol metabolism. Has acyl-CoA ligase activity for long-chain and very-long-chain fatty acids
Gene Name:: SLC27A1
Uniprot ID:: Q6PCB7
Molecular weight:: 71107.5

Only showing the first 10 proteins. There are 132 proteins in total.

Show all enzymes and transporters

Showing metabocard for DG(9D3/11D5/0:0) (HMDB0116423)

MOL for HMDB0116423 (DG(9D3/11D5/0:0))

3D MOL for HMDB0116423 (DG(9D3/11D5/0:0))

3D SDF for HMDB0116423 (DG(9D3/11D5/0:0))

3D-SDF for HMDB0116423 (DG(9D3/11D5/0:0))

PDB for HMDB0116423 (DG(9D3/11D5/0:0))

3D PDB for HMDB0116423 (DG(9D3/11D5/0:0))

SMILES for HMDB0116423 (DG(9D3/11D5/0:0))

INCHI for HMDB0116423 (DG(9D3/11D5/0:0))

Structure for HMDB0116423 (DG(9D3/11D5/0:0))

3D Structure for HMDB0116423 (DG(9D3/11D5/0:0))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Transporters