Hmdb loader

Showing metabocard for DG(12:0/0:0/PGJ2) (HMDB0294679)

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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 03:03:20 UTC
Update Date2022-11-30 20:09:08 UTC
HMDB IDHMDB0294679
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(12:0/0:0/PGJ2)
DescriptionDG(12:0/0:0/PGJ2) 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 HMDB0294679 (DG(12:0/0:0/PGJ2))


  Mrv1652309182105032D          

 42 42  0  0  1  0            999 V2000
    6.0203  -15.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3058  -15.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3058  -16.4257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5914  -15.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769  -15.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624  -15.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479  -15.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335  -15.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190  -15.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045  -15.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099  -15.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244  -15.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389  -15.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5533  -15.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7348  -15.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492  -15.1882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1637  -15.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8782  -15.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5927  -15.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5927  -16.4257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0216  -15.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1650  -14.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 41  1  0  0  0  0
 16 42  1  1  0  0  0
M  END
Download

3D MOL for HMDB0294679 (DG(12:0/0:0/PGJ2))

HMDB0294679
     RDKit          3D
DG(12:0/0:0/PGJ2)
100100  0  0  0  0  0  0  0  0999 V2000
   10.2542    1.4090   -3.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5642    2.2416   -2.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3130    1.4181   -1.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2057    0.2528   -1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1411   -0.6591   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9114   -1.3855   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6318   -0.7416    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    0.1990    1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9458   -0.4189    2.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0517   -1.4374    3.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6939   -1.0161    3.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6224   -1.2126    1.5880 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2573    0.7549    2.6432 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4268    1.2824    1.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500    0.7387    1.5715 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4146    1.4279    0.4853 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374   -0.6999    1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102   -0.9187    1.3074 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824   -0.7000    2.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0494   -0.3062    3.4658 O   0  0  0  0  0  0  0  0  0  0  0  0
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 42100  1  0
M  END
Download

3D SDF for HMDB0294679 (DG(12:0/0:0/PGJ2))


  Mrv1652309182105032D          

 42 42  0  0  1  0            999 V2000
    6.0203  -15.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3058  -15.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3058  -16.4257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1624  -15.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479  -15.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335  -15.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190  -15.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045  -15.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099  -15.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244  -15.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5533  -15.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7348  -15.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492  -15.1882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1637  -15.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8782  -15.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5927  -15.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5927  -16.4257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3071  -15.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0216  -15.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7361  -15.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4505  -15.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1650  -15.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1650  -14.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8795  -13.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9657  -13.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7727  -12.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1852  -13.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0057  -13.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6332  -14.2863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8047  -15.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1916  -15.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7500  -17.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1477  -16.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3193  -17.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1039  -17.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2754  -18.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4492  -14.3632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 22 23  1  0  0  0  0
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 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
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 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
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 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 16 42  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0294679

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H58O7/c1-3-5-7-8-9-10-11-12-17-21-34(39)41-27-31(37)28-42-35(40)22-18-14-13-16-19-29-23-26-33(38)32(29)25-24-30(36)20-15-6-4-2/h13,16,23-26,29-32,36-37H,3-12,14-15,17-22,27-28H2,1-2H3/b16-13-,25-24+/t29-,30-,31+,32+/m0/s1

> <INCHI_KEY>
RKJQUAQSMMOMGJ-CUYIQNOESA-N

> <FORMULA>
C35H58O7

> <MOLECULAR_WEIGHT>
590.842

> <EXACT_MASS>
590.418254208

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
72.17287229653226

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxy-3-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}propyl dodecanoate

> <ALOGPS_LOGP>
7.00

> <JCHEM_LOGP>
8.344187307999999

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.998491057815826

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.631034956642797

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5972555245557833

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
171.3012

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.11e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}propyl dodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0294679 (DG(12:0/0:0/PGJ2))

HMDB0294679
     RDKit          3D
DG(12:0/0:0/PGJ2)
100100  0  0  0  0  0  0  0  0999 V2000
   10.2542    1.4090   -3.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5642    2.2416   -2.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3130    1.4181   -1.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2057    0.2528   -1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1411   -0.6591   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9114   -1.3855   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6318   -0.7416    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    0.1990    1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9458   -0.4189    2.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0517   -1.4374    3.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6939   -1.0161    3.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6217    0.6677    1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9740    0.4378    3.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5746   -1.8650    4.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
  9 61  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  0
 11 65  1  0
 15 66  1  0
 15 67  1  0
 16 68  1  1
 17 69  1  0
 18 70  1  0
 18 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 25 78  1  0
 26 79  1  0
 27 80  1  0
 27 81  1  0
 28 82  1  6
 29 83  1  0
 30 84  1  0
 33 85  1  1
 34 86  1  0
 35 87  1  0
 36 88  1  6
 37 89  1  0
 38 90  1  0
 38 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 41 96  1  0
 41 97  1  0
 42 98  1  0
 42 99  1  0
 42100  1  0
M  END
Download

PDB for HMDB0294679 (DG(12:0/0:0/PGJ2))

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      11.238 -28.351   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.904 -29.121   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.904 -30.661   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.571 -28.351   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.237 -29.121   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.903 -28.351   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.570 -29.121   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.236 -28.351   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.902 -29.121   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.568 -28.351   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.765 -29.121   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.099 -28.351   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.433 -29.121   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.766 -28.351   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.572 -29.121   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.905 -28.351   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.239 -29.121   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      16.573 -28.351   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      17.906 -29.121   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      17.906 -30.661   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      19.240 -28.351   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.574 -29.121   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.907 -28.351   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.241 -29.121   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.575 -28.351   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.575 -26.811   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.908 -26.041   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.069 -24.510   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      27.576 -24.190   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.346 -25.523   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      29.877 -25.684   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      27.315 -26.668   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      27.635 -28.174   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      26.491 -29.205   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      26.811 -30.711   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      25.667 -31.741   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      28.276 -31.187   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      28.596 -32.693   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      30.061 -33.169   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      30.381 -34.675   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      31.845 -35.151   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      13.905 -26.811   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   42                                                  
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   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   27   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   16                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   84    0
END
Download

3D PDB for HMDB0294679 (DG(12:0/0:0/PGJ2))

COMPND    HMDB0294679
HETATM    1  C1  UNL     1      10.254   1.409  -3.975  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.564   2.242  -2.765  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.313   1.418  -1.481  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.206   0.253  -1.552  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.141  -0.659  -0.390  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.911  -1.386  -0.115  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.632  -0.742   0.180  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.620   0.199   1.350  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.946  -0.419   2.645  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.052  -1.437   3.225  1.00  0.00           C  
HETATM   11  C11 UNL     1       6.694  -1.016   3.656  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.839  -0.491   2.594  1.00  0.00           C  
HETATM   13  O1  UNL     1       5.622  -1.213   1.588  1.00  0.00           O  
HETATM   14  O2  UNL     1       5.257   0.755   2.643  1.00  0.00           O  
HETATM   15  C13 UNL     1       4.427   1.282   1.688  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.050   0.739   1.572  1.00  0.00           C  
HETATM   17  O3  UNL     1       2.415   1.428   0.485  1.00  0.00           O  
HETATM   18  C15 UNL     1       2.837  -0.700   1.371  1.00  0.00           C  
HETATM   19  O4  UNL     1       1.410  -0.919   1.307  1.00  0.00           O  
HETATM   20  C16 UNL     1       0.582  -0.700   2.374  1.00  0.00           C  
HETATM   21  O5  UNL     1       1.049  -0.306   3.466  1.00  0.00           O  
HETATM   22  C17 UNL     1      -0.902  -0.938   2.223  1.00  0.00           C  
HETATM   23  C18 UNL     1      -1.195  -1.274   0.779  1.00  0.00           C  
HETATM   24  C19 UNL     1      -2.701  -1.517   0.595  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.473  -0.321   0.974  1.00  0.00           C  
HETATM   26  C21 UNL     1      -4.247   0.308   0.129  1.00  0.00           C  
HETATM   27  C22 UNL     1      -4.473  -0.043  -1.267  1.00  0.00           C  
HETATM   28  C23 UNL     1      -5.962  -0.348  -1.519  1.00  0.00           C  
HETATM   29  C24 UNL     1      -6.310  -1.488  -0.642  1.00  0.00           C  
HETATM   30  C25 UNL     1      -6.936  -1.069   0.441  1.00  0.00           C  
HETATM   31  C26 UNL     1      -7.070   0.377   0.402  1.00  0.00           C  
HETATM   32  O6  UNL     1      -7.378   1.126   1.362  1.00  0.00           O  
HETATM   33  C27 UNL     1      -6.769   0.778  -1.005  1.00  0.00           C  
HETATM   34  C28 UNL     1      -8.040   1.053  -1.690  1.00  0.00           C  
HETATM   35  C29 UNL     1      -8.555   0.404  -2.716  1.00  0.00           C  
HETATM   36  C30 UNL     1      -9.861   0.795  -3.314  1.00  0.00           C  
HETATM   37  O7  UNL     1     -10.120  -0.064  -4.376  1.00  0.00           O  
HETATM   38  C31 UNL     1     -10.991   0.706  -2.328  1.00  0.00           C  
HETATM   39  C32 UNL     1     -11.168  -0.697  -1.789  1.00  0.00           C  
HETATM   40  C33 UNL     1     -12.289  -0.786  -0.811  1.00  0.00           C  
HETATM   41  C34 UNL     1     -12.114   0.096   0.395  1.00  0.00           C  
HETATM   42  C35 UNL     1     -13.302  -0.077   1.313  1.00  0.00           C  
HETATM   43  H1  UNL     1      11.055   0.696  -4.228  1.00  0.00           H  
HETATM   44  H2  UNL     1       9.247   0.917  -3.900  1.00  0.00           H  
HETATM   45  H3  UNL     1      10.161   2.112  -4.846  1.00  0.00           H  
HETATM   46  H4  UNL     1      11.636   2.471  -2.758  1.00  0.00           H  
HETATM   47  H5  UNL     1       9.906   3.135  -2.781  1.00  0.00           H  
HETATM   48  H6  UNL     1      10.631   2.037  -0.600  1.00  0.00           H  
HETATM   49  H7  UNL     1       9.252   1.273  -1.407  1.00  0.00           H  
HETATM   50  H8  UNL     1      10.956  -0.404  -2.464  1.00  0.00           H  
HETATM   51  H9  UNL     1      12.268   0.611  -1.686  1.00  0.00           H  
HETATM   52  H10 UNL     1      12.017  -1.398  -0.566  1.00  0.00           H  
HETATM   53  H11 UNL     1      11.502  -0.051   0.501  1.00  0.00           H  
HETATM   54  H12 UNL     1       9.696  -2.113  -0.984  1.00  0.00           H  
HETATM   55  H13 UNL     1      10.165  -2.157   0.707  1.00  0.00           H  
HETATM   56  H14 UNL     1       8.078  -0.365  -0.646  1.00  0.00           H  
HETATM   57  H15 UNL     1       7.963  -1.625   0.551  1.00  0.00           H  
HETATM   58  H16 UNL     1       9.320   1.061   1.203  1.00  0.00           H  
HETATM   59  H17 UNL     1       7.622   0.668   1.391  1.00  0.00           H  
HETATM   60  H18 UNL     1       8.974   0.438   3.402  1.00  0.00           H  
HETATM   61  H19 UNL     1       9.999  -0.802   2.707  1.00  0.00           H  
HETATM   62  H20 UNL     1       8.575  -1.865   4.144  1.00  0.00           H  
HETATM   63  H21 UNL     1       7.935  -2.347   2.574  1.00  0.00           H  
HETATM   64  H22 UNL     1       6.146  -1.915   4.087  1.00  0.00           H  
HETATM   65  H23 UNL     1       6.736  -0.323   4.545  1.00  0.00           H  
HETATM   66  H24 UNL     1       4.932   1.152   0.664  1.00  0.00           H  
HETATM   67  H25 UNL     1       4.393   2.409   1.771  1.00  0.00           H  
HETATM   68  H26 UNL     1       2.505   1.069   2.508  1.00  0.00           H  
HETATM   69  H27 UNL     1       1.626   0.869   0.223  1.00  0.00           H  
HETATM   70  H28 UNL     1       3.140  -1.324   2.267  1.00  0.00           H  
HETATM   71  H29 UNL     1       3.206  -1.137   0.425  1.00  0.00           H  
HETATM   72  H30 UNL     1      -1.198  -1.777   2.870  1.00  0.00           H  
HETATM   73  H31 UNL     1      -1.380   0.022   2.454  1.00  0.00           H  
HETATM   74  H32 UNL     1      -0.887  -0.473   0.100  1.00  0.00           H  
HETATM   75  H33 UNL     1      -0.624  -2.184   0.516  1.00  0.00           H  
HETATM   76  H34 UNL     1      -2.930  -2.293   1.386  1.00  0.00           H  
HETATM   77  H35 UNL     1      -2.946  -1.979  -0.347  1.00  0.00           H  
HETATM   78  H36 UNL     1      -3.405   0.073   2.007  1.00  0.00           H  
HETATM   79  H37 UNL     1      -4.780   1.199   0.505  1.00  0.00           H  
HETATM   80  H38 UNL     1      -3.891  -0.853  -1.692  1.00  0.00           H  
HETATM   81  H39 UNL     1      -4.191   0.872  -1.879  1.00  0.00           H  
HETATM   82  H40 UNL     1      -6.107  -0.591  -2.595  1.00  0.00           H  
HETATM   83  H41 UNL     1      -6.059  -2.519  -0.902  1.00  0.00           H  
HETATM   84  H42 UNL     1      -7.274  -1.765   1.209  1.00  0.00           H  
HETATM   85  H43 UNL     1      -6.207   1.755  -1.009  1.00  0.00           H  
HETATM   86  H44 UNL     1      -8.654   1.890  -1.328  1.00  0.00           H  
HETATM   87  H45 UNL     1      -8.010  -0.423  -3.117  1.00  0.00           H  
HETATM   88  H46 UNL     1      -9.840   1.819  -3.727  1.00  0.00           H  
HETATM   89  H47 UNL     1     -10.083  -1.011  -4.139  1.00  0.00           H  
HETATM   90  H48 UNL     1     -11.924   0.967  -2.865  1.00  0.00           H  
HETATM   91  H49 UNL     1     -10.881   1.428  -1.508  1.00  0.00           H  
HETATM   92  H50 UNL     1     -11.365  -1.421  -2.603  1.00  0.00           H  
HETATM   93  H51 UNL     1     -10.236  -1.057  -1.287  1.00  0.00           H  
HETATM   94  H52 UNL     1     -12.393  -1.829  -0.443  1.00  0.00           H  
HETATM   95  H53 UNL     1     -13.260  -0.524  -1.280  1.00  0.00           H  
HETATM   96  H54 UNL     1     -11.198  -0.092   0.960  1.00  0.00           H  
HETATM   97  H55 UNL     1     -12.104   1.180   0.101  1.00  0.00           H  
HETATM   98  H56 UNL     1     -13.089  -0.911   2.046  1.00  0.00           H  
HETATM   99  H57 UNL     1     -13.456   0.828   1.953  1.00  0.00           H  
HETATM  100  H58 UNL     1     -14.236  -0.270   0.786  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   46   47
CONECT    3    4   48   49
CONECT    4    5   50   51
CONECT    5    6   52   53
CONECT    6    7   54   55
CONECT    7    8   56   57
CONECT    8    9   58   59
CONECT    9   10   60   61
CONECT   10   11   62   63
CONECT   11   12   64   65
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   66   67
CONECT   16   17   18   68
CONECT   17   69
CONECT   18   19   70   71
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   72   73
CONECT   23   24   74   75
CONECT   24   25   76   77
CONECT   25   26   26   78
CONECT   26   27   79
CONECT   27   28   80   81
CONECT   28   29   33   82
CONECT   29   30   30   83
CONECT   30   31   84
CONECT   31   32   32   33
CONECT   33   34   85
CONECT   34   35   35   86
CONECT   35   36   87
CONECT   36   37   38   88
CONECT   37   89
CONECT   38   39   90   91
CONECT   39   40   92   93
CONECT   40   41   94   95
CONECT   41   42   96   97
CONECT   42   98   99  100
END
Download

SMILES for HMDB0294679 (DG(12:0/0:0/PGJ2))

CCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCC\C=C/C[C@H]1C=CC(=O)[C@@H]1\C=C\[C@@H](O)CCCCC
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INCHI for HMDB0294679 (DG(12:0/0:0/PGJ2))

InChI=1S/C35H58O7/c1-3-5-7-8-9-10-11-12-17-21-34(39)41-27-31(37)28-42-35(40)22-18-14-13-16-19-29-23-26-33(38)32(29)25-24-30(36)20-15-6-4-2/h13,16,23-26,29-32,36-37H,3-12,14-15,17-22,27-28H2,1-2H3/b16-13-,25-24+/t29-,30-,31+,32+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2R)-2-Hydroxy-3-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}propyl dodecanoic acidGenerator
Chemical FormulaC35H58O7
Average Molecular Weight590.842
Monoisotopic Molecular Weight590.418254208
IUPAC Name(2R)-2-hydroxy-3-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}propyl dodecanoate
Traditional Name(2R)-2-hydroxy-3-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}propyl dodecanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCC\C=C/C[C@H]1C=CC(=O)[C@@H]1\C=C\[C@@H](O)CCCCC
InChI Identifier
InChI=1S/C35H58O7/c1-3-5-7-8-9-10-11-12-17-21-34(39)41-27-31(37)28-42-35(40)22-18-14-13-16-19-29-23-26-33(38)32(29)25-24-30(36)20-15-6-4-2/h13,16,23-26,29-32,36-37H,3-12,14-15,17-22,27-28H2,1-2H3/b16-13-,25-24+/t29-,30-,31+,32+/m0/s1
InChI KeyRKJQUAQSMMOMGJ-CUYIQNOESA-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
logP7ALOGPS
logP8.34ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)13.63ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area110.13 ŲChemAxon
Rotatable Bond Count28ChemAxon
Refractivity171.3 m³·mol⁻¹ChemAxon
Polarizability72.17 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]+249.47632859911
AllCCS[M+H-H2O]+248.74532859911
AllCCS[M+Na]+250.29832859911
AllCCS[M+NH4]+250.11932859911
AllCCS[M-H]-236.68332859911
AllCCS[M+Na-2H]-241.37232859911
AllCCS[M+HCOO]-246.63932859911
DeepCCS[M+H]+236.4530932474
DeepCCS[M-H]-234.62530932474
DeepCCS[M-2H]-267.86630932474
DeepCCS[M+Na]+242.05630932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
DG(12:0/0:0/PGJ2),3TMS,isomer #1CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC/C=C\C[C@H]1C=CC(O[Si](C)(C)C)=C1/C=C/[C@H](CCCCC)O[Si](C)(C)C)O[Si](C)(C)C4403.6Semi standard non polar33892256
DG(12:0/0:0/PGJ2),3TMS,isomer #1CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC/C=C\C[C@H]1C=CC(O[Si](C)(C)C)=C1/C=C/[C@H](CCCCC)O[Si](C)(C)C)O[Si](C)(C)C3972.6Standard non polar33892256
DG(12:0/0:0/PGJ2),3TMS,isomer #1CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC/C=C\C[C@H]1C=CC(O[Si](C)(C)C)=C1/C=C/[C@H](CCCCC)O[Si](C)(C)C)O[Si](C)(C)C4851.9Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(12:0/0:0/PGJ2) 10V, Positive-QTOFsplash10-05fu-1122190000-541f5a70afcb0bdcb74a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(12:0/0:0/PGJ2) 20V, Positive-QTOFsplash10-0597-5359120000-0fb355b38678900c0abe2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(12:0/0:0/PGJ2) 40V, Positive-QTOFsplash10-0544-9475100000-79fbecb6a7737f104a242021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(12:0/0:0/PGJ2) 10V, Negative-QTOFsplash10-000i-2139040000-8a076d8757dd6876c5e02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(12:0/0:0/PGJ2) 20V, Negative-QTOFsplash10-00yi-7319010000-0a95927399165335d2522021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(12:0/0:0/PGJ2) 40V, Negative-QTOFsplash10-0a7i-3951000000-4e928fa2e384227e31682021-10-21Wishart 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