MiMeDB: Showing metabocard for 1-palmitoylglycerone 3-phosphate (MMDBc0032942)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:28:16 UTC

Update Date

2022-08-31 21:48:51 UTC

Metabolite ID

MMDBc0032942

Metabolite Identification

Common Name

1-palmitoylglycerone 3-phosphate

Description

1-palmitoyl-dihydroxyacetone-phosphate, also known as palmitoyl glycerone phosphoric acid or hexadecanoyl dihydroxyacetone phosphoric acid, belongs to the class of organic compounds known as o-acylglycerone-phosphates. These are glycerone-3-phosphates carrying an acyl substituent at the 1-position. 1-palmitoyl-dihydroxyacetone-phosphate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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

 
  Mrv0541 02241222092D          
 
 27 26  0  0  0  0            999 V2000
   14.8453   -8.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8487   -9.5774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5619   -8.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1354   -8.3370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8453  -10.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2751   -8.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5585  -10.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9883   -8.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5585  -11.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2751  -10.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7016   -8.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2751  -12.0478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4148   -8.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0952  -12.0443    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.1314   -8.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9221  -12.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0952  -11.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0952  -12.8679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8482   -8.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8482   -7.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1314   -7.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4148   -7.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6982   -7.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9883   -7.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2717   -7.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5619   -7.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8418   -7.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0062190
     RDKit          3D
1-palmitoyl-dihydroxyacetone-phosphate
 64 63  0  0  0  0  0  0  0  0999 V2000
    9.4182   -1.0404    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0496   -0.3768    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1060   -1.0672   -0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6727   -0.5211   -0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6146    0.9227   -0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967    1.5544   -0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835    1.6844    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0113    0.5219    1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1899   -0.4547    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    0.0754   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0588    0.6348    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2651    1.1398    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283    0.0444   -0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603    0.5711   -1.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1628    1.1358   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6940    0.1852    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3359   -1.0013    0.4707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6199    0.5724    1.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1151   -0.3577    2.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9234   -1.4229    1.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2114   -2.3964    2.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4299   -1.4490    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000   -0.2904   -0.3048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8035   -0.3850   -1.8704 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.0182    0.5658   -2.7379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6307   -1.9862   -2.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4479    0.0146   -1.8961 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8112   -0.6860   -0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2054   -2.1247    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0922   -0.8121    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7436   -0.5963    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1910    0.6943    0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4439   -1.0422   -1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0452   -2.1234   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1363   -1.1023   -1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411   -0.8430    0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4138    1.5195   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9771    0.9847   -1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125    2.6104   -1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860    1.0649   -1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585    2.4524    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398    2.2572    0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582    0.9685    1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7043    0.0044    1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324   -1.3362    1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042   -0.8783   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843    0.7486   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -0.8218   -0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3538   -0.0974    1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4305    1.4697    1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061    1.9825   -0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283    1.6020    0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2275   -0.2475   -1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188   -0.8062   -0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728    1.3833   -2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591   -0.2275   -2.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0296    1.5153   -1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7745    2.0117    0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2727   -0.7946    3.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7278    0.2252    3.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5312   -1.6387    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9503   -2.2715   -0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5185   -2.4497   -2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6537    0.5313   -1.0742 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  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  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  2  0
 24 26  1  0
 24 27  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 19 59  1  0
 19 60  1  0
 22 61  1  0
 22 62  1  0
 26 63  1  0
 27 64  1  0
M  END

 
  Mrv0541 02241222092D          
 
 27 26  0  0  0  0            999 V2000
   14.8453   -8.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8487   -9.5774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5619   -8.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1354   -8.3370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8453  -10.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2751   -8.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5585  -10.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9883   -8.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5585  -11.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2751  -10.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7016   -8.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2751  -12.0478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4148   -8.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0952  -12.0443    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.1314   -8.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9221  -12.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0952  -11.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0952  -12.8679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8482   -8.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8482   -7.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1314   -7.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4148   -7.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6982   -7.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9883   -7.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2717   -7.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5619   -7.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8418   -7.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032942

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(=O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h2-17H2,1H3,(H2,22,23,24)

> <INCHI_KEY>
MLWXSIMRTQAWHY-UHFFFAOYSA-N

> <FORMULA>
C19H37O7P

> <MOLECULAR_WEIGHT>
408.4666

> <EXACT_MASS>
408.22769005

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.33409084854185

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(hexadecanoyloxy)-2-oxopropoxy]phosphonic acid

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
5.269271587333332

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.21861561241517

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1885214774916149

> <JCHEM_PKA_STRONGEST_BASIC>
-7.034611009881338

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000002

> <JCHEM_REFRACTIVITY>
104.06349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
palmitoylglycerone phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062190
     RDKit          3D
1-palmitoyl-dihydroxyacetone-phosphate
 64 63  0  0  0  0  0  0  0  0999 V2000
    9.4182   -1.0404    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0496   -0.3768    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1060   -1.0672   -0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6727   -0.5211   -0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6146    0.9227   -0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967    1.5544   -0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835    1.6844    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0113    0.5219    1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1899   -0.4547    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    0.0754   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0588    0.6348    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2651    1.1398    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283    0.0444   -0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603    0.5711   -1.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1628    1.1358   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6940    0.1852    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3359   -1.0013    0.4707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6199    0.5724    1.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1151   -0.3577    2.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9234   -1.4229    1.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2114   -2.3964    2.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4299   -1.4490    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000   -0.2904   -0.3048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8035   -0.3850   -1.8704 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.0182    0.5658   -2.7379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6307   -1.9862   -2.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4479    0.0146   -1.8961 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8112   -0.6860   -0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2054   -2.1247    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0922   -0.8121    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7436   -0.5963    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1910    0.6943    0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4439   -1.0422   -1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0452   -2.1234   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1363   -1.1023   -1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411   -0.8430    0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4138    1.5195   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9771    0.9847   -1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125    2.6104   -1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860    1.0649   -1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585    2.4524    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398    2.2572    0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582    0.9685    1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7043    0.0044    1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324   -1.3362    1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042   -0.8783   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843    0.7486   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -0.8218   -0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3538   -0.0974    1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4305    1.4697    1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061    1.9825   -0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283    1.6020    0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2275   -0.2475   -1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188   -0.8062   -0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728    1.3833   -2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591   -0.2275   -2.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0296    1.5153   -1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7745    2.0117    0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2727   -0.7946    3.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7278    0.2252    3.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5312   -1.6387    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9503   -2.2715   -0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5185   -2.4497   -2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6537    0.5313   -1.0742 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  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  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  2  0
 24 26  1  0
 24 27  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 19 59  1  0
 19 60  1  0
 22 61  1  0
 22 62  1  0
 26 63  1  0
 27 64  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      27.711 -16.334   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      27.718 -17.878   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      29.049 -15.569   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      26.386 -15.562   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      27.711 -19.415   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.380 -16.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.043 -20.180   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      31.711 -15.569   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.043 -21.724   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      30.380 -19.415   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      33.043 -16.334   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      30.380 -22.489   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      34.374 -15.569   0.000  0.00  0.00           C+0
HETATM   14  P   UNK     0      31.911 -22.483   0.000  0.00  0.00           P+0
HETATM   15  C   UNK     0      35.712 -16.334   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      33.455 -22.483   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      31.911 -20.946   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      31.911 -24.020   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      37.050 -15.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      37.050 -14.012   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      35.712 -13.247   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      34.374 -14.012   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      33.037 -13.253   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      31.711 -14.038   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      30.374 -13.279   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.049 -14.070   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      27.705 -13.311   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    1                                                            
CONECT    5    2    7                                                       
CONECT    6    3    8                                                       
CONECT    7    5    9   10                                                  
CONECT    8    6   11                                                       
CONECT    9    7   12                                                       
CONECT   10    7                                                            
CONECT   11    8   13                                                       
CONECT   12    9   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16   17   18                                             
CONECT   15   13   19                                                       
CONECT   16   14                                                            
CONECT   17   14                                                            
CONECT   18   14                                                            
CONECT   19   15   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

COMPND    HMDB0062190
HETATM    1  C1  UNL     1       9.418  -1.040   0.185  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.050  -0.377   0.393  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.106  -1.067  -0.533  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.673  -0.521  -0.447  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.615   0.923  -0.793  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.297   1.554  -0.766  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.484   1.684   0.431  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.011   0.522   1.198  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.190  -0.455   0.428  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.935   0.075  -0.183  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.059   0.635   0.775  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.265   1.140   0.037  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.928   0.044  -0.731  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.160   0.571  -1.455  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.163   1.136  -0.510  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.694   0.185   0.476  1.00  0.00           C  
HETATM   17  O1  UNL     1      -4.336  -1.001   0.471  1.00  0.00           O  
HETATM   18  O2  UNL     1      -5.620   0.572   1.458  1.00  0.00           O  
HETATM   19  C17 UNL     1      -6.115  -0.358   2.386  1.00  0.00           C  
HETATM   20  C18 UNL     1      -6.923  -1.423   1.784  1.00  0.00           C  
HETATM   21  O3  UNL     1      -7.211  -2.396   2.508  1.00  0.00           O  
HETATM   22  C19 UNL     1      -7.430  -1.449   0.406  1.00  0.00           C  
HETATM   23  O4  UNL     1      -7.200  -0.290  -0.305  1.00  0.00           O  
HETATM   24  P1  UNL     1      -7.804  -0.385  -1.870  1.00  0.00           P  
HETATM   25  O5  UNL     1      -7.018   0.566  -2.738  1.00  0.00           O  
HETATM   26  O6  UNL     1      -7.631  -1.986  -2.407  1.00  0.00           O  
HETATM   27  O7  UNL     1      -9.448   0.015  -1.896  1.00  0.00           O  
HETATM   28  H1  UNL     1       9.811  -0.686  -0.783  1.00  0.00           H  
HETATM   29  H2  UNL     1       9.205  -2.125   0.074  1.00  0.00           H  
HETATM   30  H3  UNL     1      10.092  -0.812   1.034  1.00  0.00           H  
HETATM   31  H4  UNL     1       7.744  -0.596   1.430  1.00  0.00           H  
HETATM   32  H5  UNL     1       8.191   0.694   0.223  1.00  0.00           H  
HETATM   33  H6  UNL     1       7.444  -1.042  -1.590  1.00  0.00           H  
HETATM   34  H7  UNL     1       7.045  -2.123  -0.244  1.00  0.00           H  
HETATM   35  H8  UNL     1       5.136  -1.102  -1.260  1.00  0.00           H  
HETATM   36  H9  UNL     1       5.241  -0.843   0.491  1.00  0.00           H  
HETATM   37  H10 UNL     1       6.414   1.520  -0.264  1.00  0.00           H  
HETATM   38  H11 UNL     1       5.977   0.985  -1.875  1.00  0.00           H  
HETATM   39  H12 UNL     1       4.413   2.610  -1.207  1.00  0.00           H  
HETATM   40  H13 UNL     1       3.686   1.065  -1.611  1.00  0.00           H  
HETATM   41  H14 UNL     1       3.958   2.452   1.137  1.00  0.00           H  
HETATM   42  H15 UNL     1       2.540   2.257   0.123  1.00  0.00           H  
HETATM   43  H16 UNL     1       2.258   0.969   1.962  1.00  0.00           H  
HETATM   44  H17 UNL     1       3.704   0.004   1.856  1.00  0.00           H  
HETATM   45  H18 UNL     1       1.932  -1.336   1.086  1.00  0.00           H  
HETATM   46  H19 UNL     1       2.804  -0.878  -0.408  1.00  0.00           H  
HETATM   47  H20 UNL     1       1.184   0.749  -1.012  1.00  0.00           H  
HETATM   48  H21 UNL     1       0.440  -0.822  -0.667  1.00  0.00           H  
HETATM   49  H22 UNL     1      -0.354  -0.097   1.568  1.00  0.00           H  
HETATM   50  H23 UNL     1       0.431   1.470   1.361  1.00  0.00           H  
HETATM   51  H24 UNL     1      -1.006   1.982  -0.655  1.00  0.00           H  
HETATM   52  H25 UNL     1      -1.928   1.602   0.801  1.00  0.00           H  
HETATM   53  H26 UNL     1      -1.228  -0.248  -1.552  1.00  0.00           H  
HETATM   54  H27 UNL     1      -2.119  -0.806  -0.080  1.00  0.00           H  
HETATM   55  H28 UNL     1      -2.773   1.383  -2.125  1.00  0.00           H  
HETATM   56  H29 UNL     1      -3.559  -0.228  -2.094  1.00  0.00           H  
HETATM   57  H30 UNL     1      -5.030   1.515  -1.095  1.00  0.00           H  
HETATM   58  H31 UNL     1      -3.774   2.012   0.057  1.00  0.00           H  
HETATM   59  H32 UNL     1      -5.273  -0.795   3.000  1.00  0.00           H  
HETATM   60  H33 UNL     1      -6.728   0.225   3.138  1.00  0.00           H  
HETATM   61  H34 UNL     1      -8.531  -1.639   0.383  1.00  0.00           H  
HETATM   62  H35 UNL     1      -6.950  -2.272  -0.183  1.00  0.00           H  
HETATM   63  H36 UNL     1      -8.519  -2.450  -2.327  1.00  0.00           H  
HETATM   64  H37 UNL     1      -9.654   0.531  -1.074  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6   37   38
CONECT    6    7   39   40
CONECT    7    8   41   42
CONECT    8    9   43   44
CONECT    9   10   45   46
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   51   52
CONECT   13   14   53   54
CONECT   14   15   55   56
CONECT   15   16   57   58
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   59   60
CONECT   20   21   21   22
CONECT   22   23   61   62
CONECT   23   24
CONECT   24   25   25   26   27
CONECT   26   63
CONECT   27   64
END

HMDB0062190
     RDKit          3D
1-palmitoyl-dihydroxyacetone-phosphate
 64 63  0  0  0  0  0  0  0  0999 V2000
    9.4182   -1.0404    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0496   -0.3768    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1060   -1.0672   -0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6727   -0.5211   -0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6146    0.9227   -0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967    1.5544   -0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835    1.6844    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0113    0.5219    1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1899   -0.4547    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    0.0754   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0588    0.6348    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2651    1.1398    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283    0.0444   -0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603    0.5711   -1.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1628    1.1358   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6940    0.1852    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3359   -1.0013    0.4707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6199    0.5724    1.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1151   -0.3577    2.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9234   -1.4229    1.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2114   -2.3964    2.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4299   -1.4490    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000   -0.2904   -0.3048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8035   -0.3850   -1.8704 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.0182    0.5658   -2.7379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6307   -1.9862   -2.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4479    0.0146   -1.8961 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8112   -0.6860   -0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2054   -2.1247    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0922   -0.8121    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7436   -0.5963    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1910    0.6943    0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4439   -1.0422   -1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0452   -2.1234   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1363   -1.1023   -1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411   -0.8430    0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4138    1.5195   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9771    0.9847   -1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125    2.6104   -1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860    1.0649   -1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585    2.4524    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398    2.2572    0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582    0.9685    1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7043    0.0044    1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324   -1.3362    1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042   -0.8783   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843    0.7486   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -0.8218   -0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3538   -0.0974    1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4305    1.4697    1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061    1.9825   -0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283    1.6020    0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2275   -0.2475   -1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188   -0.8062   -0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728    1.3833   -2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591   -0.2275   -2.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0296    1.5153   -1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7745    2.0117    0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2727   -0.7946    3.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7278    0.2252    3.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5312   -1.6387    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9503   -2.2715   -0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5185   -2.4497   -2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6537    0.5313   -1.0742 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  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  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  2  0
 24 26  1  0
 24 27  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 19 59  1  0
 19 60  1  0
 22 61  1  0
 22 62  1  0
 26 63  1  0
 27 64  1  0
M  END

Synonyms

Value	Source
Hexadecanoic acid 2-oxo-3-(phosphonooxy)propyl ester	ChEBI
Hexadecanoyl dihydroxyacetone phosphate	ChEBI
Palmitoyl dihydroxyacetone phosphate	ChEBI
Palmitoyl glycerone phosphate	ChEBI
Palmitoylglycerone phosphate	ChEBI
Hexadecanoate 2-oxo-3-(phosphonooxy)propyl ester	Generator
Hexadecanoyl dihydroxyacetone phosphoric acid	Generator
Palmitoyl dihydroxyacetone phosphoric acid	Generator
Palmitoyl glycerone phosphoric acid	Generator
Palmitoylglycerone phosphoric acid	Generator
1-Palmitoyl-dihydroxyacetone-phosphoric acid	Generator
1-Palmitoylglycerone 3-phosphoric acid	Generator

Molecular Formula

C₁₉H₃₇O₇P

Average Mass

408.4666

Monoisotopic Mass

408.22769005

IUPAC Name

[3-(hexadecanoyloxy)-2-oxopropoxy]phosphonic acid

Traditional Name

palmitoylglycerone phosphate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(=O)COP(O)(O)=O

InChI Identifier

InChI=1S/C19H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h2-17H2,1H3,(H2,22,23,24)

InChI Key

MLWXSIMRTQAWHY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-acylglycerone-phosphates. These are glycerone-3-phosphates carrying an acyl substituent at the 1-position.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

O-acylglycerone-phosphates

Alternative Parents

Substituents

O-acylglycerone-phosphate
Monosaccharide phosphate
Fatty acid ester
Alpha-acyloxy ketone
Monoalkyl phosphate
Monosaccharide
Organic phosphoric acid derivative
Phosphoric acid ester
Fatty acyl
Alkyl phosphate
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

1-acylglycerone 3-phosphate (CHEBI:17868 )
Other Glycerophospholipids (LMGP00000063 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0014 g/L	ALOGPS
logP	4.57	ALOGPS
logP	5.27	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	1.19	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	104.06 m³·mol⁻¹	ChemAxon
Polarizability	46.33 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01p9-3931000000-b1d81e76708bda171f0e	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4j-5367900000-5dbbb700186815389426	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01pa-4984100000-9101a6686b51c7757e68	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000w-9520000000-b7d302f5f61ac047a04b	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a70-7391800000-4a3e8e2385e0a6ee1f3b	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9010000000-478f0cf685c7a6415693	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-8712ebcd8abea65d5dda	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1000900000-6f4b2cc601bf507b914a	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6r-6190000000-0e156bb88375e6f4d190	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ab9-8980000000-ed97479c027e89c7278c	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-06r6-0019200000-2c80c393c43f71d4a3b1	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01p9-0293000000-193d220aa9da9d16b804	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052e-9100000000-6596ffb2fe0de423dfc1	2021-09-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0009365	Dihydroxyacetone phosphate	1-palmitoylglycerone 3-phosphate	glyceronephosphate O-acyltransferase		VMH	30371894
MMDBr0009366	1-palmitoylglycerone 3-phosphate	Palmitic acid	glyceronephosphate O-acyltransferase		VMH	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	3	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0062190

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

146664

KEGG Compound ID

C01192

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

167650

PDB ID

Not Available

ChEBI ID

17868

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for 1-palmitoylglycerone 3-phosphate (MMDBc0032942)

MOL for #<Metabolite:0x00007fece613f1c0>

3D MOL for #<Metabolite:0x00007fece613f1c0>

3D SDF for #<Metabolite:0x00007fece613f1c0>

3D-SDF for #<Metabolite:0x00007fece613f1c0>

PDB for #<Metabolite:0x00007fece613f1c0>

3D PDB for #<Metabolite:0x00007fece613f1c0>

SMILES for #<Metabolite:0x00007fece613f1c0>

INCHI for #<Metabolite:0x00007fece613f1c0>

Structure for #<Metabolite:0x00007fece613f1c0>

3D Structure for #<Metabolite:0x00007fece613f1c0>