Hmdb loader

Showing metabocard for DG(12:0/0:0/PGF2alpha) (HMDB0294675)

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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 Date2021-09-18 03:01:35 UTC
Update Date2022-11-30 20:09:08 UTC
HMDB IDHMDB0294675
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(12:0/0:0/PGF2alpha)
DescriptionDG(12:0/0:0/PGF2alpha) 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 HMDB0294675 (DG(12:0/0:0/PGF2alpha))


  Mrv1652309182105022D          

 43 43  0  0  1  0            999 V2000
   -5.9578   -6.0683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6723   -5.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6723   -4.8308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1012   -5.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8157   -6.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5302   -5.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2446   -6.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9591   -5.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6736   -6.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.1025   -6.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8170   -5.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0294675 (DG(12:0/0:0/PGF2alpha))

HMDB0294675
     RDKit          3D
DG(12:0/0:0/PGF2alpha)
105105  0  0  0  0  0  0  0  0999 V2000
   14.4522   -1.6888    1.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1286   -0.2159    1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8733   -0.1504    0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6988   -0.8544    1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5239   -0.7173    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2706   -1.3838    0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1355   -1.2260   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7740    0.2048   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3448    0.9765    0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9066    0.3341    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4567    1.6797    0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096    2.2367   -0.7132 O   0  0  0  0  0  0  0  0  0  0  0  0
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 41100  1  0
 42101  1  0
 42102  1  0
 43103  1  0
 43104  1  0
 43105  1  0
M  END
Download

3D SDF for HMDB0294675 (DG(12:0/0:0/PGF2alpha))


  Mrv1652309182105022D          

 43 43  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0294675

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCC\C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C35H62O8/c1-3-5-7-8-9-10-11-12-17-21-34(40)42-26-29(37)27-43-35(41)22-18-14-13-16-20-30-31(33(39)25-32(30)38)24-23-28(36)19-15-6-4-2/h13,16,23-24,28-33,36-39H,3-12,14-15,17-22,25-27H2,1-2H3/b16-13+,24-23+/t28-,29+,30+,31+,32-,33+/m0/s1

> <INCHI_KEY>
ZOGUDXWAGPMMOP-WEQBBHSSSA-N

> <FORMULA>
C35H62O8

> <MOLECULAR_WEIGHT>
610.873

> <EXACT_MASS>
610.444468956

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
74.58800573772362

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-{[(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoyl]oxy}-2-hydroxypropyl dodecanoate

> <ALOGPS_LOGP>
6.01

> <JCHEM_LOGP>
6.579290761666665

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.556461983042261

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.577760466400814

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263114934032763

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
172.68200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-{[(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoyl]oxy}-2-hydroxypropyl dodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0294675 (DG(12:0/0:0/PGF2alpha))

HMDB0294675
     RDKit          3D
DG(12:0/0:0/PGF2alpha)
105105  0  0  0  0  0  0  0  0999 V2000
   14.4522   -1.6888    1.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2706   -1.3838    0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1355   -1.2260   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7740    0.2048   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3448    0.9765    0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1412    0.4067    1.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9066    0.3341    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4567    1.6797    0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7727    1.5786    1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4236    2.6739    2.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8613    0.5350    0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3830    0.8410    2.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4176    2.1408    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 34 28  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  0
  6 56  1  0
  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  0
  9 62  1  0
 10 63  1  0
 10 64  1  0
 11 65  1  0
 11 66  1  0
 15 67  1  0
 15 68  1  0
 16 69  1  6
 17 70  1  0
 18 71  1  0
 18 72  1  0
 22 73  1  0
 22 74  1  0
 23 75  1  0
 23 76  1  0
 24 77  1  0
 24 78  1  0
 25 79  1  0
 26 80  1  0
 27 81  1  0
 27 82  1  0
 28 83  1  6
 29 84  1  6
 30 85  1  0
 31 86  1  0
 31 87  1  0
 32 88  1  6
 33 89  1  0
 34 90  1  1
 35 91  1  0
 36 92  1  0
 37 93  1  1
 38 94  1  0
 39 95  1  0
 39 96  1  0
 40 97  1  0
 40 98  1  0
 41 99  1  0
 41100  1  0
 42101  1  0
 42102  1  0
 43103  1  0
 43104  1  0
 43105  1  0
M  END
Download

PDB for HMDB0294675 (DG(12:0/0:0/PGF2alpha))

HEADER    PROTEIN                                 18-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-SEP-21         0                                  
HETATM    1  O   UNK     0     -11.121 -11.328   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -12.455 -10.558   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -12.455  -9.018   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0     -13.789 -11.328   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -15.122 -10.558   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -16.456 -11.328   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -17.790 -10.558   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -19.123 -11.328   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -20.457 -10.558   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -21.791 -11.328   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -23.124 -10.558   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -24.458 -11.328   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -25.792 -10.558   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -27.125 -11.328   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.788 -10.558   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.454 -11.328   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.120 -10.558   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.787 -11.328   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.453 -10.558   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.453  -9.018   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.119 -11.328   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.785 -10.558   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.452 -11.328   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.882 -10.558   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.216 -11.328   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.549 -10.558   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.549  -9.018   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.303  -8.112   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.839  -8.588   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.779  -6.648   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.319  -6.648   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.224  -5.402   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.795  -8.112   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.260  -8.588   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.580 -10.095   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.045 -10.570   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.365 -12.077   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.189  -9.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.654 -10.016   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.798  -8.985   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.263  -9.461   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.407  -8.431   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -8.454 -12.868   0.000  0.00  0.00           O+0
CONECT    1    2   15                                                       
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                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15    1   16                                                       
CONECT   16   15   17   43                                                  
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   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   27   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   16                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   86    0
END
Download

3D PDB for HMDB0294675 (DG(12:0/0:0/PGF2alpha))

COMPND    HMDB0294675
HETATM    1  C1  UNL     1      14.452  -1.689   1.564  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.129  -0.216   1.383  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.873  -0.150   0.540  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.699  -0.854   1.207  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.524  -0.717   0.265  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.271  -1.384   0.819  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.136  -1.226  -0.149  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.774   0.205  -0.445  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.345   0.977   0.773  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.141   0.407   1.444  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.907   0.334   0.594  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.457   1.680   0.120  1.00  0.00           C  
HETATM   13  O1  UNL     1       5.210   2.237  -0.713  1.00  0.00           O  
HETATM   14  O2  UNL     1       3.320   2.274   0.546  1.00  0.00           O  
HETATM   15  C13 UNL     1       2.843   3.502   0.142  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.443   3.572  -1.275  1.00  0.00           C  
HETATM   17  O3  UNL     1       3.450   3.152  -2.159  1.00  0.00           O  
HETATM   18  C15 UNL     1       1.133   3.001  -1.623  1.00  0.00           C  
HETATM   19  O4  UNL     1       0.895   1.660  -1.604  1.00  0.00           O  
HETATM   20  C16 UNL     1       0.711   0.768  -0.615  1.00  0.00           C  
HETATM   21  O5  UNL     1       0.721   1.155   0.573  1.00  0.00           O  
HETATM   22  C17 UNL     1       0.489  -0.699  -0.829  1.00  0.00           C  
HETATM   23  C18 UNL     1      -1.030  -0.919  -0.814  1.00  0.00           C  
HETATM   24  C19 UNL     1      -1.581  -0.089  -1.945  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.072  -0.273  -1.967  1.00  0.00           C  
HETATM   26  C21 UNL     1      -3.843   0.757  -1.816  1.00  0.00           C  
HETATM   27  C22 UNL     1      -5.285   0.782  -1.807  1.00  0.00           C  
HETATM   28  C23 UNL     1      -6.090  -0.422  -1.996  1.00  0.00           C  
HETATM   29  C24 UNL     1      -5.990  -1.204  -3.240  1.00  0.00           C  
HETATM   30  O6  UNL     1      -5.049  -0.810  -4.165  1.00  0.00           O  
HETATM   31  C25 UNL     1      -5.892  -2.655  -2.828  1.00  0.00           C  
HETATM   32  C26 UNL     1      -6.589  -2.643  -1.460  1.00  0.00           C  
HETATM   33  O7  UNL     1      -6.222  -3.819  -0.822  1.00  0.00           O  
HETATM   34  C27 UNL     1      -6.034  -1.410  -0.828  1.00  0.00           C  
HETATM   35  C28 UNL     1      -6.852  -0.906   0.312  1.00  0.00           C  
HETATM   36  C29 UNL     1      -7.890  -1.543   0.835  1.00  0.00           C  
HETATM   37  C30 UNL     1      -8.656  -0.949   1.992  1.00  0.00           C  
HETATM   38  O8  UNL     1      -8.444   0.418   1.918  1.00  0.00           O  
HETATM   39  C31 UNL     1     -10.116  -1.232   1.884  1.00  0.00           C  
HETATM   40  C32 UNL     1     -10.915  -0.669   2.998  1.00  0.00           C  
HETATM   41  C33 UNL     1     -10.891   0.803   3.175  1.00  0.00           C  
HETATM   42  C34 UNL     1     -11.404   1.596   2.016  1.00  0.00           C  
HETATM   43  C35 UNL     1     -12.856   1.264   1.695  1.00  0.00           C  
HETATM   44  H1  UNL     1      13.919  -2.312   0.824  1.00  0.00           H  
HETATM   45  H2  UNL     1      15.541  -1.795   1.368  1.00  0.00           H  
HETATM   46  H3  UNL     1      14.148  -2.034   2.556  1.00  0.00           H  
HETATM   47  H4  UNL     1      13.878   0.248   2.362  1.00  0.00           H  
HETATM   48  H5  UNL     1      14.912   0.325   0.831  1.00  0.00           H  
HETATM   49  H6  UNL     1      12.996  -0.570  -0.469  1.00  0.00           H  
HETATM   50  H7  UNL     1      12.534   0.913   0.387  1.00  0.00           H  
HETATM   51  H8  UNL     1      11.929  -1.929   1.401  1.00  0.00           H  
HETATM   52  H9  UNL     1      11.465  -0.288   2.118  1.00  0.00           H  
HETATM   53  H10 UNL     1      10.307   0.379   0.209  1.00  0.00           H  
HETATM   54  H11 UNL     1      10.792  -1.106  -0.723  1.00  0.00           H  
HETATM   55  H12 UNL     1       9.503  -2.471   0.862  1.00  0.00           H  
HETATM   56  H13 UNL     1       9.053  -1.068   1.840  1.00  0.00           H  
HETATM   57  H14 UNL     1       7.270  -1.833   0.137  1.00  0.00           H  
HETATM   58  H15 UNL     1       8.496  -1.655  -1.128  1.00  0.00           H  
HETATM   59  H16 UNL     1       6.960   0.196  -1.176  1.00  0.00           H  
HETATM   60  H17 UNL     1       8.636   0.736  -0.894  1.00  0.00           H  
HETATM   61  H18 UNL     1       8.212   1.071   1.497  1.00  0.00           H  
HETATM   62  H19 UNL     1       7.140   2.018   0.472  1.00  0.00           H  
HETATM   63  H20 UNL     1       5.885   1.120   2.284  1.00  0.00           H  
HETATM   64  H21 UNL     1       6.346  -0.553   1.962  1.00  0.00           H  
HETATM   65  H22 UNL     1       5.163  -0.245  -0.326  1.00  0.00           H  
HETATM   66  H23 UNL     1       4.077  -0.127   1.147  1.00  0.00           H  
HETATM   67  H24 UNL     1       2.003   3.869   0.812  1.00  0.00           H  
HETATM   68  H25 UNL     1       3.645   4.296   0.347  1.00  0.00           H  
HETATM   69  H26 UNL     1       2.348   4.728  -1.481  1.00  0.00           H  
HETATM   70  H27 UNL     1       3.054   2.439  -2.715  1.00  0.00           H  
HETATM   71  H28 UNL     1       0.328   3.558  -1.010  1.00  0.00           H  
HETATM   72  H29 UNL     1       0.909   3.382  -2.687  1.00  0.00           H  
HETATM   73  H30 UNL     1       0.834  -0.988  -1.829  1.00  0.00           H  
HETATM   74  H31 UNL     1       0.895  -1.301   0.001  1.00  0.00           H  
HETATM   75  H32 UNL     1      -1.468  -0.498   0.131  1.00  0.00           H  
HETATM   76  H33 UNL     1      -1.277  -1.989  -0.910  1.00  0.00           H  
HETATM   77  H34 UNL     1      -1.325   0.964  -1.739  1.00  0.00           H  
HETATM   78  H35 UNL     1      -1.186  -0.422  -2.922  1.00  0.00           H  
HETATM   79  H36 UNL     1      -3.440  -1.257  -2.102  1.00  0.00           H  
HETATM   80  H37 UNL     1      -3.332   1.752  -1.674  1.00  0.00           H  
HETATM   81  H38 UNL     1      -5.581   1.202  -0.780  1.00  0.00           H  
HETATM   82  H39 UNL     1      -5.666   1.635  -2.477  1.00  0.00           H  
HETATM   83  H40 UNL     1      -7.189  -0.062  -1.937  1.00  0.00           H  
HETATM   84  H41 UNL     1      -6.977  -1.155  -3.819  1.00  0.00           H  
HETATM   85  H42 UNL     1      -4.923   0.161  -4.151  1.00  0.00           H  
HETATM   86  H43 UNL     1      -4.859  -2.996  -2.774  1.00  0.00           H  
HETATM   87  H44 UNL     1      -6.506  -3.300  -3.527  1.00  0.00           H  
HETATM   88  H45 UNL     1      -7.683  -2.583  -1.650  1.00  0.00           H  
HETATM   89  H46 UNL     1      -6.908  -4.504  -0.823  1.00  0.00           H  
HETATM   90  H47 UNL     1      -5.037  -1.595  -0.448  1.00  0.00           H  
HETATM   91  H48 UNL     1      -6.583   0.049   0.748  1.00  0.00           H  
HETATM   92  H49 UNL     1      -8.187  -2.482   0.436  1.00  0.00           H  
HETATM   93  H50 UNL     1      -8.239  -1.293   2.955  1.00  0.00           H  
HETATM   94  H51 UNL     1      -8.486   0.783   1.008  1.00  0.00           H  
HETATM   95  H52 UNL     1     -10.230  -2.355   1.937  1.00  0.00           H  
HETATM   96  H53 UNL     1     -10.473  -0.959   0.875  1.00  0.00           H  
HETATM   97  H54 UNL     1     -11.961  -1.070   2.989  1.00  0.00           H  
HETATM   98  H55 UNL     1     -10.486  -1.107   3.950  1.00  0.00           H  
HETATM   99  H56 UNL     1      -9.933   1.213   3.504  1.00  0.00           H  
HETATM  100  H57 UNL     1     -11.601   1.029   4.030  1.00  0.00           H  
HETATM  101  H58 UNL     1     -10.773   1.579   1.118  1.00  0.00           H  
HETATM  102  H59 UNL     1     -11.424   2.674   2.348  1.00  0.00           H  
HETATM  103  H60 UNL     1     -12.861   0.535   0.850  1.00  0.00           H  
HETATM  104  H61 UNL     1     -13.383   0.841   2.557  1.00  0.00           H  
HETATM  105  H62 UNL     1     -13.418   2.141   1.356  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   55   56
CONECT    7    8   57   58
CONECT    8    9   59   60
CONECT    9   10   61   62
CONECT   10   11   63   64
CONECT   11   12   65   66
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   67   68
CONECT   16   17   18   69
CONECT   17   70
CONECT   18   19   71   72
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   73   74
CONECT   23   24   75   76
CONECT   24   25   77   78
CONECT   25   26   26   79
CONECT   26   27   80
CONECT   27   28   81   82
CONECT   28   29   34   83
CONECT   29   30   31   84
CONECT   30   85
CONECT   31   32   86   87
CONECT   32   33   34   88
CONECT   33   89
CONECT   34   35   90
CONECT   35   36   36   91
CONECT   36   37   92
CONECT   37   38   39   93
CONECT   38   94
CONECT   39   40   95   96
CONECT   40   41   97   98
CONECT   41   42   99  100
CONECT   42   43  101  102
CONECT   43  103  104  105
END
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SMILES for HMDB0294675 (DG(12:0/0:0/PGF2alpha))

CCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCC\C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCCCC
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INCHI for HMDB0294675 (DG(12:0/0:0/PGF2alpha))

InChI=1S/C35H62O8/c1-3-5-7-8-9-10-11-12-17-21-34(40)42-26-29(37)27-43-35(41)22-18-14-13-16-20-30-31(33(39)25-32(30)38)24-23-28(36)19-15-6-4-2/h13,16,23-24,28-33,36-39H,3-12,14-15,17-22,25-27H2,1-2H3/b16-13+,24-23+/t28-,29+,30+,31+,32-,33+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2R)-3-{[(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoyl]oxy}-2-hydroxypropyl dodecanoic acidGenerator
Chemical FormulaC35H62O8
Average Molecular Weight610.873
Monoisotopic Molecular Weight610.444468956
IUPAC Name(2R)-3-{[(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoyl]oxy}-2-hydroxypropyl dodecanoate
Traditional Name(2R)-3-{[(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoyl]oxy}-2-hydroxypropyl dodecanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCC\C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCCCC
InChI Identifier
InChI=1S/C35H62O8/c1-3-5-7-8-9-10-11-12-17-21-34(40)42-26-29(37)27-43-35(41)22-18-14-13-16-20-30-31(33(39)25-32(30)38)24-23-28(36)19-15-6-4-2/h13,16,23-24,28-33,36-39H,3-12,14-15,17-22,25-27H2,1-2H3/b16-13+,24-23+/t28-,29+,30+,31+,32-,33+/m0/s1
InChI KeyZOGUDXWAGPMMOP-WEQBBHSSSA-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
logP6.01ALOGPS
logP6.58ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)13.58ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area133.52 ŲChemAxon
Rotatable Bond Count28ChemAxon
Refractivity172.68 m³·mol⁻¹ChemAxon
Polarizability74.59 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]+255.83432859911
AllCCS[M+H-H2O]+255.24932859911
AllCCS[M+Na]+256.47932859911
AllCCS[M+NH4]+256.3432859911
AllCCS[M-H]-244.83632859911
AllCCS[M+Na-2H]-249.39332859911
AllCCS[M+HCOO]-254.51532859911
DeepCCS[M+H]+249.62130932474
DeepCCS[M-H]-247.79630932474
DeepCCS[M-2H]-281.03730932474
DeepCCS[M+Na]+255.22730932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(12:0/0:0/PGF2alpha) 10V, Positive-QTOFsplash10-004l-0111191000-e863de9b6aae2a22d6ed2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(12:0/0:0/PGF2alpha) 20V, Positive-QTOFsplash10-03fr-3127930000-74a391914f9da5cc05f32021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(12:0/0:0/PGF2alpha) 40V, Positive-QTOFsplash10-05tf-9312000000-6d4cf501c7e319d090152021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(12:0/0:0/PGF2alpha) 10V, Negative-QTOFsplash10-052r-1119101000-d2a74d131d33c8e6c3662021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(12:0/0:0/PGF2alpha) 20V, Negative-QTOFsplash10-000l-3209010000-9e2bb8ad4cc27a340bcb2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(12:0/0:0/PGF2alpha) 40V, Negative-QTOFsplash10-0kdr-3924000000-8a0ba825b6a367bfdd612021-10-21Wishart 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