Hmdb loader

Showing metabocard for DG(PGE1/0:0/i-12:0) (HMDB0298496)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (131)transporters (1) Show 132 proteinsXML
enzymes (131)transporters (1) Show 132 proteins
Record Information
Version5.0
StatusPredicted
Creation Date2021-09-19 16:35:06 UTC
Update Date2022-11-30 20:10:47 UTC
HMDB IDHMDB0298496
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(PGE1/0:0/i-12:0)
DescriptionDG(PGE1/0:0/i-12:0) belongs to the family of Diacylglycerols. These are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0298496 (DG(PGE1/0:0/i-12:0))


  Mrv1652309192118352D          

 43 43  0  0  1  0            999 V2000
    4.7744   -1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599   -1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599   -0.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269   -1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414   -1.6527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0277   -2.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146   -3.0252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346   -2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471   -1.9302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0676   -1.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951   -1.3171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8666   -0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4888   -1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 42  1  0  0  0  0
 27 43  1  6  0  0  0
M  END
Download

3D MOL for HMDB0298496 (DG(PGE1/0:0/i-12:0))

HMDB0298496
     RDKit          3D
DG(PGE1/0:0/i-12:0)
105105  0  0  0  0  0  0  0  0999 V2000
   12.8152   -1.8543    1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5984   -1.5428    1.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4146   -0.0404    2.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1589    0.1356    2.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8230    1.5760    3.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5812    2.3951    1.9140 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2810    3.6975    2.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3966    1.9129    1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5938    1.2685    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4282    0.7562   -0.7972 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4550    1.3430   -2.1551 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5118    2.3395   -2.3540 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1887    0.1746   -3.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42100  1  0
 42101  1  0
 42102  1  0
 43103  1  0
 43104  1  0
 43105  1  0
M  END
Download

3D SDF for HMDB0298496 (DG(PGE1/0:0/i-12:0))


  Mrv1652309192118352D          

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 27 43  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0298496

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H62O8/c1-4-5-12-18-28(36)22-23-31-30(32(38)24-33(31)39)19-14-10-11-16-21-35(41)43-26-29(37)25-42-34(40)20-15-9-7-6-8-13-17-27(2)3/h22-23,27-31,33,36-37,39H,4-21,24-26H2,1-3H3/b23-22+/t28-,29-,30+,31+,33+/m0/s1

> <INCHI_KEY>
ZBSDNACVEDBLRJ-IZVLGQRCSA-N

> <FORMULA>
C35H62O8

> <MOLECULAR_WEIGHT>
610.873

> <EXACT_MASS>
610.444468956

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
75.05250356027616

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-hydroxy-3-({7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoyl}oxy)propyl 10-methylundecanoate

> <ALOGPS_LOGP>
5.93

> <JCHEM_LOGP>
7.397878569333331

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.717543600790389

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.594082490943286

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263136977592167

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
170.47740000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-({7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoyl}oxy)propyl 10-methylundecanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0298496 (DG(PGE1/0:0/i-12:0))

HMDB0298496
     RDKit          3D
DG(PGE1/0:0/i-12:0)
105105  0  0  0  0  0  0  0  0999 V2000
   12.8152   -1.8543    1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4146   -0.0404    2.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1589    0.1356    2.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8230    1.5760    3.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5812    2.3951    1.9140 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2810    3.6975    2.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5938    1.2685    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.1914   -1.4867    0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9406    1.1438    2.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2020   -0.4754    3.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6310   -0.2544    1.9510 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
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 16 10  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  6
  7 56  1  0
  8 57  1  0
  9 58  1  0
 10 59  1  1
 11 60  1  6
 12 61  1  0
 13 62  1  0
 13 63  1  0
 16 64  1  1
 17 65  1  0
 17 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  0
 21 74  1  0
 22 75  1  0
 22 76  1  0
 26 77  1  0
 26 78  1  0
 27 79  1  6
 28 80  1  0
 29 81  1  0
 29 82  1  0
 33 83  1  0
 33 84  1  0
 34 85  1  0
 34 86  1  0
 35 87  1  0
 35 88  1  0
 36 89  1  0
 36 90  1  0
 37 91  1  0
 37 92  1  0
 38 93  1  0
 38 94  1  0
 39 95  1  0
 39 96  1  0
 40 97  1  0
 40 98  1  0
 41 99  1  0
 42100  1  0
 42101  1  0
 42102  1  0
 43103  1  0
 43104  1  0
 43105  1  0
M  END
Download

PDB for HMDB0298496 (DG(PGE1/0:0/i-12:0))

HEADER    PROTEIN                                 19-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-SEP-21         0                                  
HETATM    1  O   UNK     0       8.912  -3.085   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.578  -2.315   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.578  -0.775   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.245  -3.085   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.911  -2.315   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.577  -3.085   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.244  -2.315   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.910  -3.085   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.424  -2.315   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.757  -3.085   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.918  -4.617   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.774  -5.647   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.425  -4.937   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.195  -3.603   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.726  -3.442   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.164  -2.459   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.484  -0.952   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.340   0.078   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.660   1.585   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.125   2.060   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.516   2.615   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.836   4.121   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.691   5.152   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.012   6.658   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.133   7.689   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.246  -2.315   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.579  -3.085   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.913  -2.315   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      14.247  -3.085   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      15.581  -2.315   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      15.581  -0.775   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      16.914  -3.085   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.248  -2.315   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.582  -3.085   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.915  -2.315   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.249  -3.085   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.583  -2.315   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      24.916  -3.085   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      26.250  -2.315   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      27.584  -3.085   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      28.917  -2.315   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      27.584  -4.625   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      11.579  -4.625   0.000  0.00  0.00           O+0
CONECT    1    2   26                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   10   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26    1   27                                                       
CONECT   27   26   28   43                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   27                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   86    0
END
Download

3D PDB for HMDB0298496 (DG(PGE1/0:0/i-12:0))

COMPND    HMDB0298496
HETATM    1  C1  UNL     1      12.815  -1.854   1.028  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.598  -1.543   1.845  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.415  -0.040   2.055  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.159   0.136   2.876  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.823   1.576   3.159  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.581   2.395   1.914  1.00  0.00           C  
HETATM    7  O1  UNL     1       9.281   3.697   2.358  1.00  0.00           O  
HETATM    8  C7  UNL     1       8.397   1.913   1.142  1.00  0.00           C  
HETATM    9  C8  UNL     1       8.594   1.269   0.025  1.00  0.00           C  
HETATM   10  C9  UNL     1       7.428   0.756  -0.797  1.00  0.00           C  
HETATM   11  C10 UNL     1       7.455   1.343  -2.155  1.00  0.00           C  
HETATM   12  O2  UNL     1       6.512   2.339  -2.354  1.00  0.00           O  
HETATM   13  C11 UNL     1       7.189   0.175  -3.075  1.00  0.00           C  
HETATM   14  C12 UNL     1       7.778  -0.984  -2.353  1.00  0.00           C  
HETATM   15  O3  UNL     1       8.341  -1.899  -2.868  1.00  0.00           O  
HETATM   16  C13 UNL     1       7.506  -0.725  -0.929  1.00  0.00           C  
HETATM   17  C14 UNL     1       6.389  -1.497  -0.373  1.00  0.00           C  
HETATM   18  C15 UNL     1       5.023  -1.425  -0.840  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.250  -0.139  -0.794  1.00  0.00           C  
HETATM   20  C17 UNL     1       2.831  -0.385  -1.333  1.00  0.00           C  
HETATM   21  C18 UNL     1       2.048   0.899  -1.294  1.00  0.00           C  
HETATM   22  C19 UNL     1       0.677   0.652  -1.856  1.00  0.00           C  
HETATM   23  C20 UNL     1      -0.039  -0.326  -1.021  1.00  0.00           C  
HETATM   24  O4  UNL     1       0.379  -0.640   0.103  1.00  0.00           O  
HETATM   25  O5  UNL     1      -1.222  -0.916  -1.515  1.00  0.00           O  
HETATM   26  C21 UNL     1      -1.891  -1.841  -0.693  1.00  0.00           C  
HETATM   27  C22 UNL     1      -3.062  -2.371  -1.501  1.00  0.00           C  
HETATM   28  O6  UNL     1      -3.800  -3.264  -0.769  1.00  0.00           O  
HETATM   29  C23 UNL     1      -3.795  -1.253  -2.134  1.00  0.00           C  
HETATM   30  O7  UNL     1      -4.486  -0.452  -1.255  1.00  0.00           O  
HETATM   31  C24 UNL     1      -5.533  -0.845  -0.487  1.00  0.00           C  
HETATM   32  O8  UNL     1      -5.989  -1.998  -0.496  1.00  0.00           O  
HETATM   33  C25 UNL     1      -6.187   0.153   0.422  1.00  0.00           C  
HETATM   34  C26 UNL     1      -7.218   0.940  -0.392  1.00  0.00           C  
HETATM   35  C27 UNL     1      -8.250   0.015  -0.983  1.00  0.00           C  
HETATM   36  C28 UNL     1      -9.043  -0.746   0.017  1.00  0.00           C  
HETATM   37  C29 UNL     1      -9.845   0.177   0.951  1.00  0.00           C  
HETATM   38  C30 UNL     1     -10.764   0.987   0.084  1.00  0.00           C  
HETATM   39  C31 UNL     1     -11.662   1.934   0.764  1.00  0.00           C  
HETATM   40  C32 UNL     1     -12.671   1.442   1.713  1.00  0.00           C  
HETATM   41  C33 UNL     1     -13.735   0.540   1.212  1.00  0.00           C  
HETATM   42  C34 UNL     1     -13.343  -0.749   0.600  1.00  0.00           C  
HETATM   43  C35 UNL     1     -14.723   0.242   2.357  1.00  0.00           C  
HETATM   44  H1  UNL     1      13.759  -1.876   1.588  1.00  0.00           H  
HETATM   45  H2  UNL     1      12.847  -1.118   0.173  1.00  0.00           H  
HETATM   46  H3  UNL     1      12.632  -2.841   0.526  1.00  0.00           H  
HETATM   47  H4  UNL     1      10.681  -1.889   1.332  1.00  0.00           H  
HETATM   48  H5  UNL     1      11.656  -2.007   2.854  1.00  0.00           H  
HETATM   49  H6  UNL     1      12.305   0.372   2.583  1.00  0.00           H  
HETATM   50  H7  UNL     1      11.343   0.487   1.088  1.00  0.00           H  
HETATM   51  H8  UNL     1      10.352  -0.382   3.851  1.00  0.00           H  
HETATM   52  H9  UNL     1       9.333  -0.376   2.318  1.00  0.00           H  
HETATM   53  H10 UNL     1       8.951   1.661   3.797  1.00  0.00           H  
HETATM   54  H11 UNL     1      10.697   2.056   3.672  1.00  0.00           H  
HETATM   55  H12 UNL     1      10.438   2.457   1.248  1.00  0.00           H  
HETATM   56  H13 UNL     1      10.004   4.330   2.124  1.00  0.00           H  
HETATM   57  H14 UNL     1       7.417   2.130   1.558  1.00  0.00           H  
HETATM   58  H15 UNL     1       9.575   1.083  -0.354  1.00  0.00           H  
HETATM   59  H16 UNL     1       6.515   1.116  -0.261  1.00  0.00           H  
HETATM   60  H17 UNL     1       8.488   1.756  -2.329  1.00  0.00           H  
HETATM   61  H18 UNL     1       6.814   3.060  -2.961  1.00  0.00           H  
HETATM   62  H19 UNL     1       7.770   0.394  -4.011  1.00  0.00           H  
HETATM   63  H20 UNL     1       6.142   0.043  -3.354  1.00  0.00           H  
HETATM   64  H21 UNL     1       8.438  -1.035  -0.320  1.00  0.00           H  
HETATM   65  H22 UNL     1       6.691  -2.599  -0.313  1.00  0.00           H  
HETATM   66  H23 UNL     1       6.360  -1.245   0.756  1.00  0.00           H  
HETATM   67  H24 UNL     1       4.413  -2.122  -0.154  1.00  0.00           H  
HETATM   68  H25 UNL     1       4.849  -1.945  -1.837  1.00  0.00           H  
HETATM   69  H26 UNL     1       4.648   0.651  -1.466  1.00  0.00           H  
HETATM   70  H27 UNL     1       4.140   0.287   0.211  1.00  0.00           H  
HETATM   71  H28 UNL     1       3.003  -0.605  -2.424  1.00  0.00           H  
HETATM   72  H29 UNL     1       2.384  -1.222  -0.806  1.00  0.00           H  
HETATM   73  H30 UNL     1       2.004   1.313  -0.252  1.00  0.00           H  
HETATM   74  H31 UNL     1       2.597   1.651  -1.879  1.00  0.00           H  
HETATM   75  H32 UNL     1       0.132   1.634  -1.925  1.00  0.00           H  
HETATM   76  H33 UNL     1       0.840   0.227  -2.886  1.00  0.00           H  
HETATM   77  H34 UNL     1      -1.162  -2.658  -0.459  1.00  0.00           H  
HETATM   78  H35 UNL     1      -2.246  -1.438   0.255  1.00  0.00           H  
HETATM   79  H36 UNL     1      -2.598  -2.984  -2.359  1.00  0.00           H  
HETATM   80  H37 UNL     1      -3.379  -3.416   0.132  1.00  0.00           H  
HETATM   81  H38 UNL     1      -3.016  -0.597  -2.635  1.00  0.00           H  
HETATM   82  H39 UNL     1      -4.447  -1.634  -2.968  1.00  0.00           H  
HETATM   83  H40 UNL     1      -6.607  -0.386   1.263  1.00  0.00           H  
HETATM   84  H41 UNL     1      -5.447   0.886   0.801  1.00  0.00           H  
HETATM   85  H42 UNL     1      -6.640   1.350  -1.273  1.00  0.00           H  
HETATM   86  H43 UNL     1      -7.698   1.727   0.206  1.00  0.00           H  
HETATM   87  H44 UNL     1      -7.649  -0.754  -1.558  1.00  0.00           H  
HETATM   88  H45 UNL     1      -8.861   0.513  -1.766  1.00  0.00           H  
HETATM   89  H46 UNL     1      -8.369  -1.312   0.687  1.00  0.00           H  
HETATM   90  H47 UNL     1      -9.765  -1.427  -0.452  1.00  0.00           H  
HETATM   91  H48 UNL     1      -9.099   0.848   1.429  1.00  0.00           H  
HETATM   92  H49 UNL     1     -10.336  -0.496   1.668  1.00  0.00           H  
HETATM   93  H50 UNL     1     -11.218   0.313  -0.665  1.00  0.00           H  
HETATM   94  H51 UNL     1     -10.060   1.627  -0.548  1.00  0.00           H  
HETATM   95  H52 UNL     1     -12.206   2.571   0.001  1.00  0.00           H  
HETATM   96  H53 UNL     1     -11.048   2.710   1.319  1.00  0.00           H  
HETATM   97  H54 UNL     1     -12.207   1.073   2.676  1.00  0.00           H  
HETATM   98  H55 UNL     1     -13.222   2.368   2.082  1.00  0.00           H  
HETATM   99  H56 UNL     1     -14.395   1.062   0.446  1.00  0.00           H  
HETATM  100  H57 UNL     1     -13.319  -0.738  -0.522  1.00  0.00           H  
HETATM  101  H58 UNL     1     -12.469  -1.262   1.047  1.00  0.00           H  
HETATM  102  H59 UNL     1     -14.191  -1.487   0.803  1.00  0.00           H  
HETATM  103  H60 UNL     1     -14.941   1.144   2.930  1.00  0.00           H  
HETATM  104  H61 UNL     1     -14.202  -0.475   3.019  1.00  0.00           H  
HETATM  105  H62 UNL     1     -15.631  -0.254   1.951  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3   47   48
CONECT    3    4   49   50
CONECT    4    5   51   52
CONECT    5    6   53   54
CONECT    6    7    8   55
CONECT    7   56
CONECT    8    9    9   57
CONECT    9   10   58
CONECT   10   11   16   59
CONECT   11   12   13   60
CONECT   12   61
CONECT   13   14   62   63
CONECT   14   15   15   16
CONECT   16   17   64
CONECT   17   18   65   66
CONECT   18   19   67   68
CONECT   19   20   69   70
CONECT   20   21   71   72
CONECT   21   22   73   74
CONECT   22   23   75   76
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27   77   78
CONECT   27   28   29   79
CONECT   28   80
CONECT   29   30   81   82
CONECT   30   31
CONECT   31   32   32   33
CONECT   33   34   83   84
CONECT   34   35   85   86
CONECT   35   36   87   88
CONECT   36   37   89   90
CONECT   37   38   91   92
CONECT   38   39   93   94
CONECT   39   40   95   96
CONECT   40   41   97   98
CONECT   41   42   43   99
CONECT   42  100  101  102
CONECT   43  103  104  105
END
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SMILES for HMDB0298496 (DG(PGE1/0:0/i-12:0))

CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCC(C)C
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INCHI for HMDB0298496 (DG(PGE1/0:0/i-12:0))

InChI=1S/C35H62O8/c1-4-5-12-18-28(36)22-23-31-30(32(38)24-33(31)39)19-14-10-11-16-21-35(41)43-26-29(37)25-42-34(40)20-15-9-7-6-8-13-17-27(2)3/h22-23,27-31,33,36-37,39H,4-21,24-26H2,1-3H3/b23-22+/t28-,29-,30+,31+,33+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2S)-2-Hydroxy-3-({7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoyl}oxy)propyl 10-methylundecanoic acidGenerator
Chemical FormulaC35H62O8
Average Molecular Weight610.873
Monoisotopic Molecular Weight610.444468956
IUPAC Name(2S)-2-hydroxy-3-({7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoyl}oxy)propyl 10-methylundecanoate
Traditional Name(2S)-2-hydroxy-3-({7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoyl}oxy)propyl 10-methylundecanoate
CAS Registry NumberNot Available
SMILES
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCC(C)C
InChI Identifier
InChI=1S/C35H62O8/c1-4-5-12-18-28(36)22-23-31-30(32(38)24-33(31)39)19-14-10-11-16-21-35(41)43-26-29(37)25-42-34(40)20-15-9-7-6-8-13-17-27(2)3/h22-23,27-31,33,36-37,39H,4-21,24-26H2,1-3H3/b23-22+/t28-,29-,30+,31+,33+/m0/s1
InChI KeyZBSDNACVEDBLRJ-IZVLGQRCSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP5.93ALOGPS
logP7.4ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)13.59ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area130.36 ŲChemAxon
Rotatable Bond Count28ChemAxon
Refractivity170.48 m³·mol⁻¹ChemAxon
Polarizability75.05 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+254.39532859911
AllCCS[M+H-H2O]+253.80332859911
AllCCS[M+Na]+255.04932859911
AllCCS[M+NH4]+254.90832859911
AllCCS[M-H]-241.63332859911
AllCCS[M+Na-2H]-246.51632859911
AllCCS[M+HCOO]-251.99232859911
DeepCCS[M+H]+259.48530932474
DeepCCS[M-H]-257.6630932474
DeepCCS[M-2H]-290.90530932474
DeepCCS[M+Na]+265.09230932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
DG(PGE1/0:0/i-12:0),4TMS,isomer #1CCCCC[C@@H](/C=C/[C@@H]1C(CCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C4316.6Semi standard non polar33892256
DG(PGE1/0:0/i-12:0),4TMS,isomer #1CCCCC[C@@H](/C=C/[C@@H]1C(CCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C3947.6Standard non polar33892256
DG(PGE1/0:0/i-12:0),4TMS,isomer #1CCCCC[C@@H](/C=C/[C@@H]1C(CCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C4567.2Standard polar33892256
DG(PGE1/0:0/i-12:0),4TMS,isomer #2CCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1CCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)C)O[Si](C)(C)C)O[Si](C)(C)C4296.7Semi standard non polar33892256
DG(PGE1/0:0/i-12:0),4TMS,isomer #2CCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1CCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)C)O[Si](C)(C)C)O[Si](C)(C)C3651.1Standard non polar33892256
DG(PGE1/0:0/i-12:0),4TMS,isomer #2CCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1CCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)C)O[Si](C)(C)C)O[Si](C)(C)C4661.0Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(PGE1/0:0/i-12:0) 10V, Positive-QTOFsplash10-004l-1010090000-8babd435d5050ac2cac22021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(PGE1/0:0/i-12:0) 20V, Positive-QTOFsplash10-004l-8512490000-ff5a60c566222cd72ba12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(PGE1/0:0/i-12:0) 40V, Positive-QTOFsplash10-0abc-9400000000-ee25a56014c57ad9d26e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(PGE1/0:0/i-12:0) 10V, Negative-QTOFsplash10-0595-1962481000-f29df1c58d653f1803dc2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(PGE1/0:0/i-12:0) 20V, Negative-QTOFsplash10-001a-4938320000-e6a444a4b61b91ee1b2a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(PGE1/0:0/i-12:0) 40V, Negative-QTOFsplash10-0udi-0496000000-dd94aa82ed8bad1930182021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot 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