Hmdb loader

Showing metabocard for PA(i-12:0/i-13:0) (HMDB0115782)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (61) Show 61 proteinsXML
enzymes (61) Show 61 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-09-09 05:52:13 UTC
Update Date2022-11-30 19:26:20 UTC
HMDB IDHMDB0115782
Secondary Accession NumbersNone
Metabolite Identification
Common NamePA(i-12:0/i-13:0)
DescriptionPA(i-12:0/i-13:0) is a phosphatidic acid. It is a glycerophospholipid in which a phosphate moiety occupies a glycerol substitution site. As is the case with diacylglycerols, phosphatidic acids can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PA(i-12:0/i-13:0), in particular, consists of one chain of isododecanoic acid at the C-1 position and one chain of isotridecanoic acid at the C-2 position. Phosphatidic acids are quite rare but are extremely important as intermediates in the biosynthesis of triacylglycerols and phospholipids.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0115782 (PA(i-12:0/i-13:0))

PA(i-12:0/i-13:0)
  Mrv1652309161705402D          

 38 37  0  0  1  0            999 V2000
   -0.1691    0.3607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8792    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414   -0.3495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796   -0.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2515    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098    0.3436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621    0.6480    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9003    0.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621    1.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997    1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0138    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7279    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4421    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1562    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8703    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5845    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2986    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0128    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7269    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4410    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4410   -0.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236   -1.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7518   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8942   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6084   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3225   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0367   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7508   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4649   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1791   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1791   -1.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  4  1  1  0  0  0
  2  3  1  0  0  0  0
  3 12  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
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M  END
Download

3D MOL for HMDB0115782 (PA(i-12:0/i-13:0))

HMDB0115782
     RDKit          3D
PA(i-12:0/i-13:0)
 92 91  0  0  0  0  0  0  0  0999 V2000
    7.3973   -3.8927   -1.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5143   -3.1871   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4471   -3.3302    0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7234   -1.7867   -1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5731   -0.8501   -1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0287   -0.6304    0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8923    0.3650    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7555   -0.1124   -0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6010    0.9111   -0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0261    2.2159   -1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9851    3.2677   -1.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5387    3.7175    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435    2.7899    1.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5673    2.5425    2.1644 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7327    2.1254    0.8865 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2605    1.2410    1.8688 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0718   -0.1504    1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087   -0.4054    0.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417    0.0757   -0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819    0.8398   -1.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7789   -0.3225   -1.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391    0.6135   -1.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543    0.6728   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2049   -0.6627   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5966    3.0148    3.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7276   -2.3863    1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5220    0.4997    1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9084    2.6482   -0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1234    2.8661   -1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    4.1617   -1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3780    4.3007    0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0717   -0.5999    1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173   -0.8266    2.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
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 37 92  1  0
M  END
Download

3D SDF for HMDB0115782 (PA(i-12:0/i-13:0))

PA(i-12:0/i-13:0)
  Mrv1652309161705402D          

 38 37  0  0  1  0            999 V2000
   -0.1691    0.3607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8792    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414   -0.3495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796   -0.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2515    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098    0.3436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621    0.6480    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9003    0.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621    1.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997    1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0138    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7279    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 12  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0115782

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCC(C)C)(COP(O)(O)=O)OC(=O)CCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H55O8P/c1-24(2)18-14-10-6-5-7-13-17-21-28(30)36-26(23-35-37(31,32)33)22-34-27(29)20-16-12-9-8-11-15-19-25(3)4/h24-26H,5-23H2,1-4H3,(H2,31,32,33)/t26-/m1/s1

> <INCHI_KEY>
QCPBMBFRYRMNDQ-AREMUKBSSA-N

> <FORMULA>
C28H55O8P

> <MOLECULAR_WEIGHT>
550.714

> <EXACT_MASS>
550.363455729

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
65.24465149422815

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-[(11-methyldodecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propoxy]phosphonic acid

> <ALOGPS_LOGP>
6.06

> <JCHEM_LOGP>
8.452447958333332

> <ALOGPS_LOGS>
-6.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.343234649149876

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3174060830586427

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159310865148

> <JCHEM_POLAR_SURFACE_AREA>
119.35999999999999

> <JCHEM_REFRACTIVITY>
146.26000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.28e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(11-methyldodecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0115782 (PA(i-12:0/i-13:0))

HMDB0115782
     RDKit          3D
PA(i-12:0/i-13:0)
 92 91  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

PDB for HMDB0115782 (PA(i-12:0/i-13:0))

HEADER    PROTEIN                                 16-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PA(i-12:0/i-13:0)                                 
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-SEP-17         0                                  
HETATM    1  C   UNK     0      -0.316   0.673   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.641   1.436   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.967   0.673   0.000  0.00  0.00           O+0
HETATM    4  H   UNK     0       0.451  -0.652   0.000  0.00  0.00           H+0
HETATM    5  O   UNK     0      -1.082  -0.652   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.010   1.439   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.336   0.673   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       5.618   0.641   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0       4.223   1.210   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0       3.547   0.039   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.223   2.606   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.293   1.436   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.293   2.876   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.626   0.665   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.959   1.436   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.292   0.665   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.625   1.436   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.958   0.665   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.291   1.436   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -13.624   0.665   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -14.957   1.436   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -16.290   0.665   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -17.623   1.436   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -17.623  -0.104   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.471  -1.436   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.471  -2.876   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.804  -0.665   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.137  -1.436   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.470  -0.665   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.803  -1.436   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.136  -0.665   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.469  -1.436   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -11.802  -0.665   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -13.135  -1.436   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -14.468  -0.665   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -15.801  -1.436   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -17.134  -0.665   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -17.134  -2.205   0.000  0.00  0.00           C+0
CONECT    1    2    5    4    6                                             
CONECT    2    1    3                                                       
CONECT    3    2   12                                                       
CONECT    4    1                                                            
CONECT    5    1   25                                                       
CONECT    6    1    7                                                       
CONECT    7    6    9                                                       
CONECT    8    9                                                            
CONECT    9    8   10   11    7                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    3   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    5   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   74    0
END
Download

3D PDB for HMDB0115782 (PA(i-12:0/i-13:0))

COMPND    HMDB0115782
HETATM    1  C1  UNL     1       7.397  -3.893  -1.613  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.514  -3.187  -0.863  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.447  -3.330   0.619  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.723  -1.787  -1.306  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.573  -0.850  -1.196  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.029  -0.630   0.177  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.892   0.365   0.153  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.756  -0.112  -0.685  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.601   0.911  -0.655  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.026   2.216  -1.191  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.985   3.268  -1.198  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.539   3.717   0.136  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.943   2.790   1.068  1.00  0.00           C  
HETATM   14  O1  UNL     1       2.567   2.542   2.164  1.00  0.00           O  
HETATM   15  O2  UNL     1       0.733   2.125   0.886  1.00  0.00           O  
HETATM   16  C14 UNL     1       0.261   1.241   1.869  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.072  -0.150   1.401  1.00  0.00           C  
HETATM   18  O3  UNL     1      -0.809  -0.405   0.377  1.00  0.00           O  
HETATM   19  C16 UNL     1      -0.742   0.076  -0.904  1.00  0.00           C  
HETATM   20  O4  UNL     1       0.182   0.840  -1.251  1.00  0.00           O  
HETATM   21  C17 UNL     1      -1.779  -0.322  -1.889  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.939   0.613  -1.901  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.654   0.673  -0.568  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.205  -0.663  -0.156  1.00  0.00           C  
HETATM   25  C21 UNL     1      -5.217  -1.232  -1.129  1.00  0.00           C  
HETATM   26  C22 UNL     1      -6.413  -0.314  -1.278  1.00  0.00           C  
HETATM   27  C23 UNL     1      -7.144  -0.076  -0.019  1.00  0.00           C  
HETATM   28  C24 UNL     1      -7.760  -1.215   0.687  1.00  0.00           C  
HETATM   29  C25 UNL     1      -8.844  -1.963  -0.014  1.00  0.00           C  
HETATM   30  C26 UNL     1     -10.020  -1.054  -0.359  1.00  0.00           C  
HETATM   31  C27 UNL     1      -8.458  -2.860  -1.125  1.00  0.00           C  
HETATM   32  C28 UNL     1      -0.962   1.818   2.595  1.00  0.00           C  
HETATM   33  O5  UNL     1      -0.597   3.015   3.231  1.00  0.00           O  
HETATM   34  P1  UNL     1      -1.891   3.693   4.048  1.00  0.00           P  
HETATM   35  O6  UNL     1      -2.419   4.921   3.322  1.00  0.00           O  
HETATM   36  O7  UNL     1      -1.429   4.189   5.600  1.00  0.00           O  
HETATM   37  O8  UNL     1      -3.152   2.580   4.219  1.00  0.00           O  
HETATM   38  H1  UNL     1       7.772  -4.213  -2.626  1.00  0.00           H  
HETATM   39  H2  UNL     1       7.080  -4.787  -1.038  1.00  0.00           H  
HETATM   40  H3  UNL     1       6.544  -3.211  -1.814  1.00  0.00           H  
HETATM   41  H4  UNL     1       9.464  -3.740  -1.177  1.00  0.00           H  
HETATM   42  H5  UNL     1       7.446  -3.708   0.931  1.00  0.00           H  
HETATM   43  H6  UNL     1       9.170  -4.124   0.970  1.00  0.00           H  
HETATM   44  H7  UNL     1       8.728  -2.386   1.099  1.00  0.00           H  
HETATM   45  H8  UNL     1       9.070  -1.829  -2.381  1.00  0.00           H  
HETATM   46  H9  UNL     1       9.620  -1.400  -0.765  1.00  0.00           H  
HETATM   47  H10 UNL     1       6.716  -1.186  -1.849  1.00  0.00           H  
HETATM   48  H11 UNL     1       7.921   0.130  -1.641  1.00  0.00           H  
HETATM   49  H12 UNL     1       6.579  -1.559   0.606  1.00  0.00           H  
HETATM   50  H13 UNL     1       7.814  -0.196   0.832  1.00  0.00           H  
HETATM   51  H14 UNL     1       6.345   1.322  -0.197  1.00  0.00           H  
HETATM   52  H15 UNL     1       5.522   0.500   1.191  1.00  0.00           H  
HETATM   53  H16 UNL     1       4.976  -0.304  -1.738  1.00  0.00           H  
HETATM   54  H17 UNL     1       4.342  -1.031  -0.238  1.00  0.00           H  
HETATM   55  H18 UNL     1       3.120   0.870   0.294  1.00  0.00           H  
HETATM   56  H19 UNL     1       2.872   0.464  -1.414  1.00  0.00           H  
HETATM   57  H20 UNL     1       4.908   2.648  -0.637  1.00  0.00           H  
HETATM   58  H21 UNL     1       4.418   2.089  -2.248  1.00  0.00           H  
HETATM   59  H22 UNL     1       2.123   2.866  -1.812  1.00  0.00           H  
HETATM   60  H23 UNL     1       3.415   4.162  -1.761  1.00  0.00           H  
HETATM   61  H24 UNL     1       3.378   4.301   0.665  1.00  0.00           H  
HETATM   62  H25 UNL     1       1.772   4.567   0.003  1.00  0.00           H  
HETATM   63  H26 UNL     1       1.029   1.179   2.721  1.00  0.00           H  
HETATM   64  H27 UNL     1       1.072  -0.600   1.093  1.00  0.00           H  
HETATM   65  H28 UNL     1      -0.217  -0.827   2.270  1.00  0.00           H  
HETATM   66  H29 UNL     1      -1.297  -0.268  -2.905  1.00  0.00           H  
HETATM   67  H30 UNL     1      -2.096  -1.383  -1.673  1.00  0.00           H  
HETATM   68  H31 UNL     1      -3.626   0.450  -2.756  1.00  0.00           H  
HETATM   69  H32 UNL     1      -2.525   1.643  -2.068  1.00  0.00           H  
HETATM   70  H33 UNL     1      -2.867   0.923   0.176  1.00  0.00           H  
HETATM   71  H34 UNL     1      -4.365   1.493  -0.587  1.00  0.00           H  
HETATM   72  H35 UNL     1      -4.724  -0.517   0.813  1.00  0.00           H  
HETATM   73  H36 UNL     1      -3.368  -1.370  -0.023  1.00  0.00           H  
HETATM   74  H37 UNL     1      -5.485  -2.249  -0.801  1.00  0.00           H  
HETATM   75  H38 UNL     1      -4.770  -1.339  -2.138  1.00  0.00           H  
HETATM   76  H39 UNL     1      -6.976  -0.615  -2.154  1.00  0.00           H  
HETATM   77  H40 UNL     1      -5.953   0.686  -1.568  1.00  0.00           H  
HETATM   78  H41 UNL     1      -6.509   0.548   0.682  1.00  0.00           H  
HETATM   79  H42 UNL     1      -7.987   0.643  -0.270  1.00  0.00           H  
HETATM   80  H43 UNL     1      -7.024  -1.927   1.131  1.00  0.00           H  
HETATM   81  H44 UNL     1      -8.258  -0.775   1.613  1.00  0.00           H  
HETATM   82  H45 UNL     1      -9.287  -2.645   0.794  1.00  0.00           H  
HETATM   83  H46 UNL     1     -10.741  -1.694  -0.934  1.00  0.00           H  
HETATM   84  H47 UNL     1      -9.729  -0.205  -0.992  1.00  0.00           H  
HETATM   85  H48 UNL     1     -10.560  -0.742   0.559  1.00  0.00           H  
HETATM   86  H49 UNL     1      -9.246  -3.691  -1.150  1.00  0.00           H  
HETATM   87  H50 UNL     1      -7.529  -3.390  -0.900  1.00  0.00           H  
HETATM   88  H51 UNL     1      -8.468  -2.406  -2.142  1.00  0.00           H  
HETATM   89  H52 UNL     1      -1.692   2.087   1.815  1.00  0.00           H  
HETATM   90  H53 UNL     1      -1.353   1.069   3.306  1.00  0.00           H  
HETATM   91  H54 UNL     1      -1.360   5.168   5.690  1.00  0.00           H  
HETATM   92  H55 UNL     1      -4.010   2.959   3.925  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    4   41
CONECT    3   42   43   44
CONECT    4    5   45   46
CONECT    5    6   47   48
CONECT    6    7   49   50
CONECT    7    8   51   52
CONECT    8    9   53   54
CONECT    9   10   55   56
CONECT   10   11   57   58
CONECT   11   12   59   60
CONECT   12   13   61   62
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   17   32   63
CONECT   17   18   64   65
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22   66   67
CONECT   22   23   68   69
CONECT   23   24   70   71
CONECT   24   25   72   73
CONECT   25   26   74   75
CONECT   26   27   76   77
CONECT   27   28   78   79
CONECT   28   29   80   81
CONECT   29   30   31   82
CONECT   30   83   84   85
CONECT   31   86   87   88
CONECT   32   33   89   90
CONECT   33   34
CONECT   34   35   35   36   37
CONECT   36   91
CONECT   37   92
END
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SMILES for HMDB0115782 (PA(i-12:0/i-13:0))

[H][C@@](COC(=O)CCCCCCCCC(C)C)(COP(O)(O)=O)OC(=O)CCCCCCCCCC(C)C
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INCHI for HMDB0115782 (PA(i-12:0/i-13:0))

InChI=1S/C28H55O8P/c1-24(2)18-14-10-6-5-7-13-17-21-28(30)36-26(23-35-37(31,32)33)22-34-27(29)20-16-12-9-8-11-15-19-25(3)4/h24-26H,5-23H2,1-4H3,(H2,31,32,33)/t26-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Isododecanoyl-2-isotridecanoyl-sn-glycero-3-phosphateHMDB
1-Isododecanoyl-2-isotridecanoyl-sn-phosphatidic acidHMDB
PA(25:0)HMDB
Phosphatidic acid(i-12:0/i-13:0)HMDB
Phosphatidic acid(25:0)HMDB
Phosphatidate(I-12:0/I-13:0)HMDB
Phosphatidate(25:0)HMDB
[(2R)-2-[(11-Methyldodecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propoxy]phosphonateHMDB
PA(i-12:0/i-13:0)SMPDB
Chemical FormulaC28H55O8P
Average Molecular Weight550.714
Monoisotopic Molecular Weight550.363455729
IUPAC Name[(2R)-2-[(11-methyldodecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propoxy]phosphonic acid
Traditional Name(2R)-2-[(11-methyldodecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propoxyphosphonic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCC(C)C)(COP(O)(O)=O)OC(=O)CCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C28H55O8P/c1-24(2)18-14-10-6-5-7-13-17-21-28(30)36-26(23-35-37(31,32)33)22-34-27(29)20-16-12-9-8-11-15-19-25(3)4/h24-26H,5-23H2,1-4H3,(H2,31,32,33)/t26-/m1/s1
InChI KeyQCPBMBFRYRMNDQ-AREMUKBSSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,2-diacylglycerol-3-phosphates. These are glycerol-3-phosphates in which the glycerol moiety is bonded to two aliphatic chains through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphates
Direct Parent1,2-diacylglycerol-3-phosphates
Alternative Parents
Substituents
  • 1,2-diacylglycerol-3-phosphate
  • Fatty acid ester
  • Monoalkyl phosphate
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
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
logP6.06ALOGPS
logP8.45ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)1.32ChemAxon
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area119.36 ŲChemAxon
Rotatable Bond Count27ChemAxon
Refractivity146.26 m³·mol⁻¹ChemAxon
Polarizability65.24 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+226.22331661259
DarkChem[M-H]-224.3131661259
DeepCCS[M+H]+235.14130932474
DeepCCS[M-H]-232.78330932474
DeepCCS[M-2H]-266.75130932474
DeepCCS[M+Na]+242.78630932474
AllCCS[M+H]+243.832859911
AllCCS[M+H-H2O]+242.932859911
AllCCS[M+NH4]+244.632859911
AllCCS[M+Na]+244.832859911
AllCCS[M-H]-221.632859911
AllCCS[M+Na-2H]-225.632859911
AllCCS[M+HCOO]-230.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PA(i-12:0/i-13:0)[H][C@@](COC(=O)CCCCCCCCC(C)C)(COP(O)(O)=O)OC(=O)CCCCCCCCCC(C)C3809.6Standard polar33892256
PA(i-12:0/i-13:0)[H][C@@](COC(=O)CCCCCCCCC(C)C)(COP(O)(O)=O)OC(=O)CCCCCCCCCC(C)C3273.3Standard non polar33892256
PA(i-12:0/i-13:0)[H][C@@](COC(=O)CCCCCCCCC(C)C)(COP(O)(O)=O)OC(=O)CCCCCCCCCC(C)C3707.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
PA(i-12:0/i-13:0),1TMS,isomer #1CC(C)CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)O[Si](C)(C)C3726.2Semi standard non polar33892256
PA(i-12:0/i-13:0),1TMS,isomer #1CC(C)CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)O[Si](C)(C)C3324.9Standard non polar33892256
PA(i-12:0/i-13:0),1TMS,isomer #1CC(C)CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)O[Si](C)(C)C4642.7Standard polar33892256
PA(i-12:0/i-13:0),2TMS,isomer #1CC(C)CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C3745.7Semi standard non polar33892256
PA(i-12:0/i-13:0),2TMS,isomer #1CC(C)CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C3373.0Standard non polar33892256
PA(i-12:0/i-13:0),2TMS,isomer #1CC(C)CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C4029.9Standard polar33892256
PA(i-12:0/i-13:0),1TBDMS,isomer #1CC(C)CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)O[Si](C)(C)C(C)(C)C3949.4Semi standard non polar33892256
PA(i-12:0/i-13:0),1TBDMS,isomer #1CC(C)CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)O[Si](C)(C)C(C)(C)C3473.2Standard non polar33892256
PA(i-12:0/i-13:0),1TBDMS,isomer #1CC(C)CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)O[Si](C)(C)C(C)(C)C4676.6Standard polar33892256
PA(i-12:0/i-13:0),2TBDMS,isomer #1CC(C)CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4198.8Semi standard non polar33892256
PA(i-12:0/i-13:0),2TBDMS,isomer #1CC(C)CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3616.6Standard non polar33892256
PA(i-12:0/i-13:0),2TBDMS,isomer #1CC(C)CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4146.1Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-12:0/i-13:0) 10V, Positive-QTOFsplash10-0uea-1936260000-339ed09cc183ce772e4f2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-12:0/i-13:0) 20V, Positive-QTOFsplash10-0002-3923200000-8bec19f6ea1cc851762f2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-12:0/i-13:0) 40V, Positive-QTOFsplash10-0a4l-4971500000-d46b633195ffd6fcb68a2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-12:0/i-13:0) 10V, Negative-QTOFsplash10-0002-4932020000-bafd2fe481c7f3d060672019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-12:0/i-13:0) 20V, Negative-QTOFsplash10-004j-9500000000-fd8a4fbddf14e6935ee62019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-12:0/i-13:0) 40V, Negative-QTOFsplash10-004i-9000000000-f757ded7940e95994ca62019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-12:0/i-13:0) 10V, Positive-QTOFsplash10-00di-0000090000-a68662f9140d8e91a0282021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-12:0/i-13:0) 20V, Positive-QTOFsplash10-00i0-0000990000-73c83f7b6e606493440b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-12:0/i-13:0) 40V, Positive-QTOFsplash10-05i0-0009230000-919e160af5e59beccb7d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-12:0/i-13:0) 10V, Negative-QTOFsplash10-0002-0000090000-8a4bacc720adad0c098f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-12:0/i-13:0) 20V, Negative-QTOFsplash10-0002-0339040000-ae8e0a4d9706bd96a62f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-12:0/i-13:0) 40V, Negative-QTOFsplash10-01ot-1955010000-37f79ce1894e158c6aee2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-12:0/i-13:0) 10V, Positive-QTOFsplash10-0f89-0000090000-3646ae5762b62202a79a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-12:0/i-13:0) 20V, Positive-QTOFsplash10-0udi-0000590000-12ae62584c025668db802021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-12:0/i-13:0) 40V, Positive-QTOFsplash10-0udi-0009620000-97a6c5514b3b05638f822021-09-24Wishart 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 ID74877520
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131822438
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 61 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Phospholipase D2
General function:
Involved in protein binding
Specific function:
May have a role in signal-induced cytoskeletal regulation and/or endocytosis (By similarity).
Gene Name:
PLD2
Uniprot ID:
O14939
Molecular weight:
104656.485
Enzyme Details
2. 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
3. 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
4. Lipid phosphate phosphohydrolase 2
General function:
Involved in catalytic activity
Specific function:
Catalyzes the conversion of phosphatidic acid (PA) to diacylglycerol (DG). In addition it hydrolyzes lysophosphatidic acid (LPA), ceramide-1-phosphate (C-1-P) and sphingosine-1-phosphate (S-1-P). The relative catalytic efficiency is PA > C-1-P > LPA > S-1-P.
Gene Name:
PPAP2C
Uniprot ID:
O43688
Molecular weight:
32573.435
Enzyme Details
5. Diacylglycerol kinase alpha
General function:
Involved in diacylglycerol kinase activity
Specific function:
Upon cell stimulation converts the second messenger diacylglycerol into phosphatidate, initiating the resynthesis of phosphatidylinositols and attenuating protein kinase C activity
Gene Name:
DGKA
Uniprot ID:
P23743
Molecular weight:
82629.5
Enzyme Details
6. Diacylglycerol kinase delta
General function:
Involved in diacylglycerol kinase activity
Specific function:
Isoform 2 may be involved in cell growth and tumorigenesis. Involved in clathrin-dependent endocytosis
Gene Name:
DGKD
Uniprot ID:
Q16760
Molecular weight:
134524.2
Enzyme Details
7. Lipid phosphate phosphohydrolase 1
General function:
Involved in catalytic activity
Specific function:
Broad-specificity phosphohydrolase that dephosphorylates exogenous bioactive glycerolipids and sphingolipids. Catalyzes the conversion of phosphatidic acid (PA) to diacylglycerol (DG). Pivotal regulator of lysophosphatidic acid (LPA) signaling in the cardiovascular system. Major enzyme responsible of dephosphorylating LPA in platelets, which terminates signaling actions of LPA. May control circulating, and possibly also regulate localized, LPA levels resulting from platelet activation. It has little activity towards ceramide-1-phosphate (C-1-P) and sphingosine-1-phosphate (S-1-P). The relative catalytic efficiency is LPA > PA > S-1-P > C-1-P. It's down-regulation may contribute to the development of colon adenocarcinoma.
Gene Name:
PPAP2A
Uniprot ID:
O14494
Molecular weight:
32155.715
Enzyme Details
8. Diacylglycerol kinase beta
General function:
Involved in diacylglycerol kinase activity
Specific function:
Exhibits high phosphorylation activity for long-chain diacylglycerols
Gene Name:
DGKB
Uniprot ID:
Q9Y6T7
Molecular weight:
90594.7
Enzyme Details
9. Diacylglycerol kinase iota
General function:
Involved in diacylglycerol kinase activity
Specific function:
ATP + 1,2-diacylglycerol = ADP + 1,2-diacyl- sn-glycerol 3-phosphate
Gene Name:
DGKI
Uniprot ID:
O75912
Molecular weight:
116996.2
Enzyme Details
10. Lipid phosphate phosphohydrolase 3
General function:
Involved in catalytic activity
Specific function:
Catalyzes the conversion of phosphatidic acid (PA) to diacylglycerol (DG). In addition it hydrolyzes lysophosphatidic acid (LPA), ceramide-1-phosphate (C-1-P) and sphingosine-1-phosphate (S-1-P). The relative catalytic efficiency is LPA = PA > C-1-P > S-1-P. May be involved in cell adhesion and in cell-cell interactions.
Gene Name:
PPAP2B
Uniprot ID:
O14495
Molecular weight:
35115.61

Only showing the first 10 proteins. There are 61 proteins in total.

Show all enzymes and transporters