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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:44:48 UTC

Update Date

2022-03-07 02:53:04 UTC

HMDB ID

HMDB0031680

Secondary Accession Numbers

HMDB31680

Metabolite Identification

Common Name

1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol

Description

1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol belongs to the class of organic compounds known as glycosyldiacylglycerols. These are diacylglycerols that carry a saccharide moiety linked to the glycerol. Based on a literature review a small amount of articles have been published on 1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol.

Structure

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


  Mrv0541 05061306042D          

 51 51  0  0  0  0            999 V2000
  -12.8605    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 34 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 31  1  0  0  0  0
 36 29  1  0  0  0  0
 37 30  1  0  0  0  0
 38 35  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 31  1  0  0  0  0
 43 36  2  0  0  0  0
 44 37  2  0  0  0  0
 45 38  1  0  0  0  0
 46 39  1  0  0  0  0
 47 40  1  0  0  0  0
 48 32  1  0  0  0  0
 48 36  1  0  0  0  0
 49 33  1  0  0  0  0
 49 41  1  0  0  0  0
 50 34  1  0  0  0  0
 50 37  1  0  0  0  0
 51 35  1  0  0  0  0
 51 41  1  0  0  0  0
M  END

HMDB0031680
     RDKit          3D
1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol
129129  0  0  0  0  0  0  0  0999 V2000
   -5.7691   -1.1213   -4.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4904   -2.3706   -4.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8753   -1.9942   -4.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6815   -3.1597   -3.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0805   -3.8667   -2.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9012   -2.9943   -1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2900   -3.8435   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0582   -3.0602    1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1308   -1.8961    0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7691   -2.2793    0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0263   -3.1878    1.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6820   -3.4835    0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405   -4.3868    1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238   -4.6455    1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4057   -5.5192    1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893   -4.8804    3.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352   -5.4236    4.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434   -3.6793    3.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798   -2.9435    4.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439   -1.6323    3.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6189   -1.9905    3.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2276   -0.8100    2.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4096   -1.0904    2.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4349   -0.4968    2.7846 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8638    0.7095    2.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6140    1.4009    3.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6731    0.5618    3.7845 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7400    1.6234    1.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9948    2.0445    2.9659 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8732    0.9558    0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8792    1.6791   -0.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3892   -0.4649    0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074   -1.2248   -0.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928   -0.9815    3.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2955    0.9430    4.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1664    0.8503    2.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061306042D          

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M  END
> <DATABASE_ID>
HMDB0031680

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H78O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(43)48-32-34(33-49-41-40(47)39(46)38(45)35(31-42)51-41)50-37(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,38-42,45-47H,3-33H2,1-2H3

> <INCHI_KEY>
DFUALJIUMYYHRG-UHFFFAOYSA-N

> <FORMULA>
C41H78O10

> <MOLECULAR_WEIGHT>
731.052

> <EXACT_MASS>
730.559498716

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
90.69038630644782

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(hexadecanoyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl hexadecanoate

> <ALOGPS_LOGP>
8.29

> <JCHEM_LOGP>
10.232258136333334

> <ALOGPS_LOGS>
-6.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200206016280394

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21085705828492

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834223250415

> <JCHEM_POLAR_SURFACE_AREA>
151.98

> <JCHEM_REFRACTIVITY>
200.1122000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.84e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(hexadecanoyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031680
     RDKit          3D
1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol
129129  0  0  0  0  0  0  0  0999 V2000
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    8.0649    2.3298    3.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6339   -0.3069    3.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1992    2.5266    1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1041    3.0038    3.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8357    0.9533    1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4619    2.4909   -0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6525   -1.0096   -0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344    0.3586    2.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025    0.5739    1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2223    2.6075    1.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6686    2.5192    3.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1903    2.8203    1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6885    2.7595    2.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7482    5.0572    2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597    6.3398    1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4276    3.9771    0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972    6.6613    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982    5.1092    0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    6.1723   -1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2505    3.8528   -2.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030    5.0149   -3.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637    3.5422   -2.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817    4.7185   -3.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614    2.5659   -4.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8799   -0.6029   -2.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970   -0.5767   -4.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4013   -0.3931   -4.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3752    0.3081   -2.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -24.006   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.673   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -22.673   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.339   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -21.339   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -20.005   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -18.672   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -17.338   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -16.004   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -14.671   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   36                                                       
CONECT   30   28   37                                                       
CONECT   31   35   42                                                       
CONECT   32   34   48                                                       
CONECT   33   34   49                                                       
CONECT   34   32   33   50                                                  
CONECT   35   31   38   51                                                  
CONECT   36   29   43   48                                                  
CONECT   37   30   44   50                                                  
CONECT   38   35   39   45                                                  
CONECT   39   38   40   46                                                  
CONECT   40   39   41   47                                                  
CONECT   41   40   49   51                                                  
CONECT   42   31                                                            
CONECT   43   36                                                            
CONECT   44   37                                                            
CONECT   45   38                                                            
CONECT   46   39                                                            
CONECT   47   40                                                            
CONECT   48   32   36                                                       
CONECT   49   33   41                                                       
CONECT   50   34   37                                                       
CONECT   51   35   41                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  102    0
END

COMPND    HMDB0031680
HETATM    1  C1  UNL     1      -5.769  -1.121  -4.952  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.490  -2.371  -4.486  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.875  -1.994  -4.047  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.682  -3.160  -3.567  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.080  -3.867  -2.400  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.901  -2.994  -1.189  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.290  -3.843  -0.097  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.058  -3.060   1.170  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.131  -1.896   0.971  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.769  -2.279   0.491  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.026  -3.188   1.435  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.682  -3.483   0.803  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.841  -4.387   1.696  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.524  -4.645   1.022  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.406  -5.519   1.857  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.689  -4.880   3.157  1.00  0.00           C  
HETATM   17  O1  UNL     1       0.335  -5.424   4.219  1.00  0.00           O  
HETATM   18  O2  UNL     1       1.343  -3.679   3.177  1.00  0.00           O  
HETATM   19  C17 UNL     1       1.680  -2.943   4.353  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.344  -1.632   3.911  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.619  -1.990   3.169  1.00  0.00           C  
HETATM   22  O3  UNL     1       4.228  -0.810   2.715  1.00  0.00           O  
HETATM   23  C20 UNL     1       5.410  -1.090   2.041  1.00  0.00           C  
HETATM   24  O4  UNL     1       6.435  -0.497   2.785  1.00  0.00           O  
HETATM   25  C21 UNL     1       6.864   0.709   2.290  1.00  0.00           C  
HETATM   26  C22 UNL     1       7.614   1.401   3.436  1.00  0.00           C  
HETATM   27  O5  UNL     1       8.673   0.562   3.785  1.00  0.00           O  
HETATM   28  C23 UNL     1       5.740   1.623   1.892  1.00  0.00           C  
HETATM   29  O6  UNL     1       4.995   2.044   2.966  1.00  0.00           O  
HETATM   30  C24 UNL     1       4.873   0.956   0.831  1.00  0.00           C  
HETATM   31  O7  UNL     1       4.879   1.679  -0.347  1.00  0.00           O  
HETATM   32  C25 UNL     1       5.389  -0.465   0.674  1.00  0.00           C  
HETATM   33  O8  UNL     1       4.607  -1.225  -0.181  1.00  0.00           O  
HETATM   34  O9  UNL     1       1.393  -0.982   3.124  1.00  0.00           O  
HETATM   35  C26 UNL     1       0.867   0.264   3.284  1.00  0.00           C  
HETATM   36  O10 UNL     1       1.295   0.943   4.253  1.00  0.00           O  
HETATM   37  C27 UNL     1      -0.166   0.850   2.391  1.00  0.00           C  
HETATM   38  C28 UNL     1      -0.372   2.323   2.587  1.00  0.00           C  
HETATM   39  C29 UNL     1       0.876   3.107   2.235  1.00  0.00           C  
HETATM   40  C30 UNL     1       0.749   4.578   2.421  1.00  0.00           C  
HETATM   41  C31 UNL     1      -0.329   5.256   1.667  1.00  0.00           C  
HETATM   42  C32 UNL     1      -0.266   5.077   0.151  1.00  0.00           C  
HETATM   43  C33 UNL     1       1.033   5.586  -0.320  1.00  0.00           C  
HETATM   44  C34 UNL     1       1.379   5.677  -1.726  1.00  0.00           C  
HETATM   45  C35 UNL     1       1.394   4.541  -2.668  1.00  0.00           C  
HETATM   46  C36 UNL     1       0.092   3.888  -2.967  1.00  0.00           C  
HETATM   47  C37 UNL     1       0.040   2.787  -3.941  1.00  0.00           C  
HETATM   48  C38 UNL     1       0.684   1.490  -3.742  1.00  0.00           C  
HETATM   49  C39 UNL     1       2.142   1.362  -3.552  1.00  0.00           C  
HETATM   50  C40 UNL     1       2.413  -0.170  -3.492  1.00  0.00           C  
HETATM   51  C41 UNL     1       3.896  -0.406  -3.315  1.00  0.00           C  
HETATM   52  H1  UNL     1      -6.443  -0.259  -4.919  1.00  0.00           H  
HETATM   53  H2  UNL     1      -4.858  -0.905  -4.355  1.00  0.00           H  
HETATM   54  H3  UNL     1      -5.441  -1.236  -6.013  1.00  0.00           H  
HETATM   55  H4  UNL     1      -5.880  -2.784  -3.644  1.00  0.00           H  
HETATM   56  H5  UNL     1      -6.472  -3.127  -5.288  1.00  0.00           H  
HETATM   57  H6  UNL     1      -7.772  -1.277  -3.207  1.00  0.00           H  
HETATM   58  H7  UNL     1      -8.405  -1.447  -4.845  1.00  0.00           H  
HETATM   59  H8  UNL     1      -8.721  -3.899  -4.406  1.00  0.00           H  
HETATM   60  H9  UNL     1      -9.704  -2.860  -3.312  1.00  0.00           H  
HETATM   61  H10 UNL     1      -7.064  -4.274  -2.651  1.00  0.00           H  
HETATM   62  H11 UNL     1      -8.707  -4.731  -2.135  1.00  0.00           H  
HETATM   63  H12 UNL     1      -8.928  -2.663  -0.871  1.00  0.00           H  
HETATM   64  H13 UNL     1      -7.333  -2.079  -1.390  1.00  0.00           H  
HETATM   65  H14 UNL     1      -6.400  -4.318  -0.505  1.00  0.00           H  
HETATM   66  H15 UNL     1      -8.025  -4.640   0.140  1.00  0.00           H  
HETATM   67  H16 UNL     1      -8.040  -2.645   1.480  1.00  0.00           H  
HETATM   68  H17 UNL     1      -6.744  -3.764   1.951  1.00  0.00           H  
HETATM   69  H18 UNL     1      -6.026  -1.392   1.954  1.00  0.00           H  
HETATM   70  H19 UNL     1      -6.581  -1.192   0.276  1.00  0.00           H  
HETATM   71  H20 UNL     1      -4.173  -1.348   0.394  1.00  0.00           H  
HETATM   72  H21 UNL     1      -4.840  -2.719  -0.522  1.00  0.00           H  
HETATM   73  H22 UNL     1      -3.815  -2.677   2.396  1.00  0.00           H  
HETATM   74  H23 UNL     1      -4.561  -4.112   1.669  1.00  0.00           H  
HETATM   75  H24 UNL     1      -2.158  -2.495   0.651  1.00  0.00           H  
HETATM   76  H25 UNL     1      -2.788  -3.902  -0.214  1.00  0.00           H  
HETATM   77  H26 UNL     1      -1.754  -3.908   2.674  1.00  0.00           H  
HETATM   78  H27 UNL     1      -2.439  -5.338   1.792  1.00  0.00           H  
HETATM   79  H28 UNL     1      -0.745  -5.236   0.094  1.00  0.00           H  
HETATM   80  H29 UNL     1      -0.049  -3.702   0.714  1.00  0.00           H  
HETATM   81  H30 UNL     1      -0.068  -6.500   1.968  1.00  0.00           H  
HETATM   82  H31 UNL     1       1.318  -5.667   1.230  1.00  0.00           H  
HETATM   83  H32 UNL     1       0.743  -2.733   4.890  1.00  0.00           H  
HETATM   84  H33 UNL     1       2.336  -3.522   5.031  1.00  0.00           H  
HETATM   85  H34 UNL     1       2.658  -1.086   4.796  1.00  0.00           H  
HETATM   86  H35 UNL     1       3.451  -2.691   2.339  1.00  0.00           H  
HETATM   87  H36 UNL     1       4.291  -2.486   3.898  1.00  0.00           H  
HETATM   88  H37 UNL     1       5.532  -2.195   2.033  1.00  0.00           H  
HETATM   89  H38 UNL     1       7.607   0.626   1.472  1.00  0.00           H  
HETATM   90  H39 UNL     1       6.976   1.571   4.309  1.00  0.00           H  
HETATM   91  H40 UNL     1       8.065   2.330   3.032  1.00  0.00           H  
HETATM   92  H41 UNL     1       8.634  -0.307   3.329  1.00  0.00           H  
HETATM   93  H42 UNL     1       6.199   2.527   1.414  1.00  0.00           H  
HETATM   94  H43 UNL     1       5.104   3.004   3.192  1.00  0.00           H  
HETATM   95  H44 UNL     1       3.836   0.953   1.202  1.00  0.00           H  
HETATM   96  H45 UNL     1       5.462   2.491  -0.291  1.00  0.00           H  
HETATM   97  H46 UNL     1       6.397  -0.418   0.214  1.00  0.00           H  
HETATM   98  H47 UNL     1       3.652  -1.010  -0.169  1.00  0.00           H  
HETATM   99  H48 UNL     1      -1.134   0.359   2.703  1.00  0.00           H  
HETATM  100  H49 UNL     1      -0.002   0.574   1.334  1.00  0.00           H  
HETATM  101  H50 UNL     1      -1.222   2.608   1.927  1.00  0.00           H  
HETATM  102  H51 UNL     1      -0.669   2.519   3.631  1.00  0.00           H  
HETATM  103  H52 UNL     1       1.190   2.820   1.205  1.00  0.00           H  
HETATM  104  H53 UNL     1       1.688   2.760   2.905  1.00  0.00           H  
HETATM  105  H54 UNL     1       0.506   4.730   3.518  1.00  0.00           H  
HETATM  106  H55 UNL     1       1.748   5.057   2.314  1.00  0.00           H  
HETATM  107  H56 UNL     1      -0.260   6.340   1.849  1.00  0.00           H  
HETATM  108  H57 UNL     1      -1.307   4.902   2.039  1.00  0.00           H  
HETATM  109  H58 UNL     1      -1.092   5.671  -0.272  1.00  0.00           H  
HETATM  110  H59 UNL     1      -0.428   3.977   0.024  1.00  0.00           H  
HETATM  111  H60 UNL     1       1.097   6.661   0.094  1.00  0.00           H  
HETATM  112  H61 UNL     1       1.898   5.109   0.253  1.00  0.00           H  
HETATM  113  H62 UNL     1       2.423   6.172  -1.772  1.00  0.00           H  
HETATM  114  H63 UNL     1       0.770   6.500  -2.267  1.00  0.00           H  
HETATM  115  H64 UNL     1       2.251   3.853  -2.495  1.00  0.00           H  
HETATM  116  H65 UNL     1       1.703   5.015  -3.682  1.00  0.00           H  
HETATM  117  H66 UNL     1      -0.464   3.542  -2.048  1.00  0.00           H  
HETATM  118  H67 UNL     1      -0.582   4.719  -3.405  1.00  0.00           H  
HETATM  119  H68 UNL     1      -1.061   2.566  -4.229  1.00  0.00           H  
HETATM  120  H69 UNL     1       0.410   3.158  -4.978  1.00  0.00           H  
HETATM  121  H70 UNL     1       0.390   0.799  -4.622  1.00  0.00           H  
HETATM  122  H71 UNL     1       0.122   0.963  -2.894  1.00  0.00           H  
HETATM  123  H72 UNL     1       2.776   1.763  -4.347  1.00  0.00           H  
HETATM  124  H73 UNL     1       2.467   1.717  -2.544  1.00  0.00           H  
HETATM  125  H74 UNL     1       1.880  -0.603  -2.637  1.00  0.00           H  
HETATM  126  H75 UNL     1       2.097  -0.577  -4.454  1.00  0.00           H  
HETATM  127  H76 UNL     1       3.999  -1.443  -2.904  1.00  0.00           H  
HETATM  128  H77 UNL     1       4.401  -0.393  -4.315  1.00  0.00           H  
HETATM  129  H78 UNL     1       4.375   0.308  -2.641  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3   55   56
CONECT    3    4   57   58
CONECT    4    5   59   60
CONECT    5    6   61   62
CONECT    6    7   63   64
CONECT    7    8   65   66
CONECT    8    9   67   68
CONECT    9   10   69   70
CONECT   10   11   71   72
CONECT   11   12   73   74
CONECT   12   13   75   76
CONECT   13   14   77   78
CONECT   14   15   79   80
CONECT   15   16   81   82
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   83   84
CONECT   20   21   34   85
CONECT   21   22   86   87
CONECT   22   23
CONECT   23   24   32   88
CONECT   24   25
CONECT   25   26   28   89
CONECT   26   27   90   91
CONECT   27   92
CONECT   28   29   30   93
CONECT   29   94
CONECT   30   31   32   95
CONECT   31   96
CONECT   32   33   97
CONECT   33   98
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   38   99  100
CONECT   38   39  101  102
CONECT   39   40  103  104
CONECT   40   41  105  106
CONECT   41   42  107  108
CONECT   42   43  109  110
CONECT   43   44  111  112
CONECT   44   45  113  114
CONECT   45   46  115  116
CONECT   46   47  117  118
CONECT   47   48  119  120
CONECT   48   49  121  122
CONECT   49   50  123  124
CONECT   50   51  125  126
CONECT   51  127  128  129
END

HMDB0031680
     RDKit          3D
1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol
129129  0  0  0  0  0  0  0  0999 V2000
   -5.7691   -1.1213   -4.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4904   -2.3706   -4.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8753   -1.9942   -4.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6815   -3.1597   -3.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0805   -3.8667   -2.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9012   -2.9943   -1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2900   -3.8435   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0582   -3.0602    1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1308   -1.8961    0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7691   -2.2793    0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0263   -3.1878    1.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6820   -3.4835    0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405   -4.3868    1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238   -4.6455    1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4057   -5.5192    1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893   -4.8804    3.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352   -5.4236    4.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434   -3.6793    3.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798   -2.9435    4.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439   -1.6323    3.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6189   -1.9905    3.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2276   -0.8100    2.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4096   -1.0904    2.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4349   -0.4968    2.7846 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8638    0.7095    2.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6140    1.4009    3.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6731    0.5618    3.7845 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7400    1.6234    1.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9948    2.0445    2.9659 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8732    0.9558    0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8792    1.6791   -0.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3892   -0.4649    0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074   -1.2248   -0.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928   -0.9815    3.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666    0.2644    3.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    0.9430    4.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1664    0.8503    2.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723    2.3235    2.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761    3.1067    2.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7488    4.5777    2.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3287    5.2559    1.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2657    5.0770    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0327    5.5860   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794    5.6767   -1.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938    4.5415   -2.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0920    3.8884   -2.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404    2.7874   -3.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842    1.4901   -3.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416    1.3617   -3.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4134   -0.1699   -3.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961   -0.4058   -3.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4433   -0.2588   -4.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8582   -0.9046   -4.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4411   -1.2364   -6.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8804   -2.7842   -3.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4725   -3.1273   -5.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7718   -1.2766   -3.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4046   -1.4474   -4.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7207   -3.8991   -4.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7045   -2.8600   -3.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0638   -4.2743   -2.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7069   -4.7312   -2.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9285   -2.6625   -0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3330   -2.0793   -1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3996   -4.3182   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0251   -4.6401    0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0399   -2.6448    1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7443   -3.7642    1.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0262   -1.3921    1.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5815   -1.1921    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1730   -1.3481    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8400   -2.7186   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8145   -2.6772    2.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5607   -4.1117    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1584   -2.4947    0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7878   -3.9023   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535   -3.9079    2.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390   -5.3375    1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7454   -5.2361    0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0485   -3.7019    0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1992    2.5266    1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1041    3.0038    3.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8357    0.9533    1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4619    2.4909   -0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3973   -0.4179    0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525   -1.0096   -0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344    0.3586    2.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025    0.5739    1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2223    2.6075    1.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1903    2.8203    1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8982    5.1092    0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    6.1723   -1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7703    6.5002   -2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505    3.8528   -2.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030    5.0149   -3.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637    3.5422   -2.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817    4.7185   -3.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614    2.5659   -4.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100    3.1578   -4.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903    0.7988   -4.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1215    0.9628   -2.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761    1.7628   -4.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4666    1.7167   -2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799   -0.6029   -2.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970   -0.5767   -4.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9985   -1.4434   -2.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4013   -0.3931   -4.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3752    0.3081   -2.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-O-b-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol	Generator
1-O-Β-D-glucopyranosyl-2,3-di-O-palmitoylglycerol	Generator
1-(Hexadecanoyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl hexadecanoic acid	Generator

Chemical Formula

C₄₁H₇₈O₁₀

Average Molecular Weight

731.052

Monoisotopic Molecular Weight

730.559498716

IUPAC Name

1-(hexadecanoyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl hexadecanoate

Traditional Name

1-(hexadecanoyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl hexadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C41H78O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(43)48-32-34(33-49-41-40(47)39(46)38(45)35(31-42)51-41)50-37(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,38-42,45-47H,3-33H2,1-2H3

InChI Key

DFUALJIUMYYHRG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosyldiacylglycerols. These are diacylglycerols that carry a saccharide moiety linked to the glycerol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Glycosylglycerols

Direct Parent

Glycosyldiacylglycerols

Alternative Parents

Substituents

Glycosyldiacylglycerol
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Carboxylic acid ester
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0031680)

Cellular substructure

Extracellular (HMDB: HMDB0031680)
Membrane (HMDB: HMDB0031680)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031680)

Source

Endogenous

Endogenous (HMDB: HMDB0031680)

Plant

Plant (HMDB: HMDB0031680)

Animal

Animal (HMDB: HMDB0031680)

Exogenous

Food

Food (HMDB: HMDB0031680)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031680)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031680)

Cellular process

Cell signaling (HMDB: HMDB0031680)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031680)

Role

Biological role

Energy source (HMDB: HMDB0031680)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031680)

Emulsifier (HMDB: HMDB0031680)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00038 g/L	ALOGPS
logP	8.29	ALOGPS
logP	10.23	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.98 Å²	ChemAxon
Rotatable Bond Count	37	ChemAxon
Refractivity	200.11 m³·mol⁻¹	ChemAxon
Polarizability	90.69 Å³	ChemAxon
Number of Rings	1	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]+	282.499	31661259
DarkChem	[M-H]-	267.586	31661259
DeepCCS	[M+H]+	278.553	30932474
DeepCCS	[M-H]-	276.158	30932474
DeepCCS	[M-2H]-	309.041	30932474
DeepCCS	[M+Na]+	284.865	30932474
AllCCS	[M+H]+	285.7	32859911
AllCCS	[M+H-H2O]+	285.7	32859911
AllCCS	[M+NH4]+	285.7	32859911
AllCCS	[M+Na]+	285.7	32859911
AllCCS	[M-H]-	271.9	32859911
AllCCS	[M+Na-2H]-	276.2	32859911
AllCCS	[M+HCOO]-	281.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol	CCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC	3554.0	Standard polar	33892256
1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol	CCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC	4651.5	Standard non polar	33892256
1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol	CCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC	5212.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol,1TBDMS,isomer #4	CCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCC	5487.8	Semi standard non polar	33892256
1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol,1TBDMS,isomer #4	CCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCC	5105.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol GC-MS (TBDMS_1_3) - 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 - 1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol 10V, Positive-QTOF	splash10-03gr-0161910800-4d8e7278eb2c6e6b01f7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol 20V, Positive-QTOF	splash10-03g0-0497543100-324e7b7ce53348cae4ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol 40V, Positive-QTOF	splash10-03dj-1974747100-00bcb28a452a0fe94f70	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol 10V, Negative-QTOF	splash10-0a70-1291310300-ade3fcfde9ed0458f0fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol 20V, Negative-QTOF	splash10-0bt9-1390100000-c4bff48d53bfa3551ff1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol 40V, Negative-QTOF	splash10-0a4i-5291000000-341eeaef35b9a242f4f9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol 10V, Positive-QTOF	splash10-01q9-8002310900-15dfe58d7c71527e5481	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol 20V, Positive-QTOF	splash10-08gl-9022012200-d1d843a5590c22255d80	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol 40V, Positive-QTOF	splash10-052f-9101000000-4243968404955577fbe4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol 10V, Negative-QTOF	splash10-056r-0590500800-1c5f13cb96b99c783e05	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol 20V, Negative-QTOF	splash10-05r0-6391843500-231f29417fd56c80fdee	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol 40V, Negative-QTOF	splash10-0a4i-6194100000-cbdfca1a7720b49b9c8a	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008340

KNApSAcK ID

Not Available

Chemspider ID

8638063

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10462651

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
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(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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Showing metabocard for 1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol (HMDB0031680)

MOL for HMDB0031680 (1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol)

3D MOL for HMDB0031680 (1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol)

3D SDF for HMDB0031680 (1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol)

3D-SDF for HMDB0031680 (1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol)

PDB for HMDB0031680 (1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol)

3D PDB for HMDB0031680 (1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol)

SMILES for HMDB0031680 (1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol)

INCHI for HMDB0031680 (1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol)

Structure for HMDB0031680 (1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol)

3D Structure for HMDB0031680 (1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra