Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-16 03:42:31 UTC

Update Date

2022-03-07 03:17:52 UTC

HMDB ID

HMDB0062307

Secondary Accession Numbers

HMDB62307

Metabolite Identification

Common Name

1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate

Description

1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate is classified as a member of the 1-acylglycerol-3-phosphates. 1-acylglycerol-3-phosphates are lysophosphatidic acids where the glycerol is esterified with a fatty acid at O-1 position. 1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate is considered to be practically insoluble (in water) and acidic. 1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate is a glycerophosphate lipid molecule

Structure

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


  Mrv1652303161704422D          

 46 45  0  0  1  0            999 V2000
    1.7605    1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.9039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118   -1.0461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -2.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -3.1086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -3.1086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.0461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6184    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  4  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  6  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  2  0  0  0  0
M  END

HMDB0062307
     RDKit          3D
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate
 72 71  0  0  0  0  0  0  0  0999 V2000
  -11.1708    0.6205    0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1171    0.6797    1.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2827   -0.5250    1.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0040   -0.4899    1.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2134    0.7437    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5966    0.7711   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3298    0.8157   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2106    0.8502    0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4751    2.0896    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403    2.1188    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490    0.9690   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456    1.0240   -1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0216    0.0854   -2.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7408   -1.1196   -2.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496   -2.4535   -2.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710   -2.9367   -2.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521   -2.4121   -2.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6252   -1.0552   -2.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647   -0.3154   -1.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232   -0.7879   -0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529   -0.6578   -0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0907   -1.1239    0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4495   -1.5443    1.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4753   -1.0779    0.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2143   -1.4904    1.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6876   -1.2822    1.4410 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9360   -2.0881    0.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9100    0.1771    1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6497    0.9065    2.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8707    2.5686    2.0176 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.5294    3.1566    3.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7964    2.8463    0.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3760    3.3221    1.7927 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6328    1.6337    0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9303   -0.1056    1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7263    0.3276   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5864    1.6188    1.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6454    0.6421    2.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8035   -1.5281    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4991   -1.4723    1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7619    1.6828    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4547    0.7288    2.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3042    0.7507   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9430    0.8335   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6045    0.8936    1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6611   -0.0902    0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0397    3.0192    0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799    3.1123   -0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4295    1.2230    0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6694    0.0200    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2757    1.9356   -1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6366    0.3099   -3.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624   -0.9645   -1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5783   -1.1383   -2.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0904   -3.2398   -1.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973   -4.1053   -2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7079   -2.9767   -3.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297   -2.9003   -1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699   -0.5141   -3.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869    0.7392   -2.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032   -0.1508    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094   -1.8231   -0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7763   -1.3555   -1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7360    0.3759   -0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903   -2.5396    1.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8933   -0.8258    2.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3405   -1.6547    2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1190   -2.1954   -0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8878    0.3725    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1120    0.4594    0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6335    2.3027    0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5310    4.2138    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  1
 27 68  1  0
 28 69  1  0
 28 70  1  0
 32 71  1  0
 33 72  1  0
M  END


  Mrv1652303161704422D          

 46 45  0  0  1  0            999 V2000
    1.7605    1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.9039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118   -1.0461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -2.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -3.1086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -3.1086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.0461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6184    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  4  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  6  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062307

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C(CC)=C([H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCC(=O)OC[C@@]([H])(O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)31-22-24(26)23-32-33(28,29)30/h3-4,6-7,9-10,12-13,15-16,18-19,24,26H,2,5,8,11,14,17,20-23H2,1H3,(H2,28,29,30)/b4-3?,7-6?,10-9-,13-12-,16-15-,19-18-/t24-/m1/s1

> <INCHI_KEY>
UWHSPTWBPTXYMF-IZJKNPMXSA-N

> <FORMULA>
C25H39O7P

> <MOLECULAR_WEIGHT>
482.554

> <EXACT_MASS>
482.243340594

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
52.752684688977126

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-[(4Z,7Z,10Z,13Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-hydroxypropoxy]phosphonic acid

> <ALOGPS_LOGP>
5.26

> <JCHEM_LOGP>
5.4543558983333345

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.531115833852952

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5053177815348597

> <JCHEM_PKA_STRONGEST_BASIC>
-3.403999893227513

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
139.28600000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-[(4Z,7Z,10Z,13Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-hydroxypropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062307
     RDKit          3D
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate
 72 71  0  0  0  0  0  0  0  0999 V2000
  -11.1708    0.6205    0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1171    0.6797    1.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2827   -0.5250    1.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0040   -0.4899    1.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2134    0.7437    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5966    0.7711   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3298    0.8157   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2106    0.8502    0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4751    2.0896    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403    2.1188    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490    0.9690   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456    1.0240   -1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0216    0.0854   -2.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7408   -1.1196   -2.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496   -2.4535   -2.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710   -2.9367   -2.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521   -2.4121   -2.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6252   -1.0552   -2.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647   -0.3154   -1.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232   -0.7879   -0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529   -0.6578   -0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0907   -1.1239    0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4495   -1.5443    1.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4753   -1.0779    0.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2143   -1.4904    1.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6876   -1.2822    1.4410 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9360   -2.0881    0.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9100    0.1771    1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6497    0.9065    2.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8707    2.5686    2.0176 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.5294    3.1566    3.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7964    2.8463    0.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3760    3.3221    1.7927 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6328    1.6337    0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9303   -0.1056    1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7263    0.3276   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5864    1.6188    1.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6454    0.6421    2.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8035   -1.5281    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4991   -1.4723    1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7619    1.6828    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4547    0.7288    2.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3042    0.7507   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9430    0.8335   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6045    0.8936    1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6611   -0.0902    0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0397    3.0192    0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799    3.1123   -0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4295    1.2230    0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6694    0.0200    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2757    1.9356   -1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6366    0.3099   -3.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624   -0.9645   -1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5783   -1.1383   -2.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0904   -3.2398   -1.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973   -4.1053   -2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7079   -2.9767   -3.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297   -2.9003   -1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699   -0.5141   -3.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869    0.7392   -2.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032   -0.1508    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094   -1.8231   -0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7763   -1.3555   -1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7360    0.3759   -0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903   -2.5396    1.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8933   -0.8258    2.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3405   -1.6547    2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1190   -2.1954   -0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8878    0.3725    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1120    0.4594    0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6335    2.3027    0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5310    4.2138    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  1
 27 68  1  0
 28 69  1  0
 28 70  1  0
 32 71  1  0
 33 72  1  0
M  END

HEADER    PROTEIN                                 16-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAR-17         0                                  
HETATM    1  H   UNK     0       3.286   3.437   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       3.286   4.977   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   5.747   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   7.287   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.953   5.747   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0       1.953   7.287   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0       0.619   4.977   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.619   3.437   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       1.953   2.667   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0      -0.715   2.667   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0      -2.048   3.437   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0      -0.715   1.127   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.048   0.357   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      -3.382   1.127   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0      -2.048  -1.183   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0      -3.382  -1.953   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0      -0.715  -1.953   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.715  -3.493   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0      -2.048  -4.263   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0       0.619  -4.263   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0       0.619  -5.803   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0       1.953  -3.493   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.286  -4.263   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0       3.286  -5.803   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0       4.620  -3.493   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0       5.954  -4.263   0.000  0.00  0.00           H+0
HETATM   27  C   UNK     0       4.620  -1.953   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.954  -1.183   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0       7.287  -1.953   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0       5.954   0.357   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0       7.287   1.127   0.000  0.00  0.00           H+0
HETATM   32  C   UNK     0       4.620   1.127   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.954   4.977   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       7.287   2.667   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   39  H   UNK     0       8.621   1.897   0.000  0.00  0.00           H+0
HETATM   40  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      12.622   2.667   0.000  0.00  0.00           O+0
HETATM   43  P   UNK     0      13.956   3.437   0.000  0.00  0.00           P+0
HETATM   44  O   UNK     0      15.289   4.207   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      14.726   2.104   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      13.186   4.771   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   90    0
END

COMPND    HMDB0062307
HETATM    1  C1  UNL     1     -11.171   0.620   0.704  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.117   0.680   1.810  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.283  -0.525   1.647  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.004  -0.490   1.419  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.213   0.744   1.291  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.597   0.771  -0.050  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.330   0.816  -0.270  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.211   0.850   0.706  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.475   2.090   0.453  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.240   2.119   0.109  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.349   0.969  -0.096  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.846   1.024  -1.467  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.022   0.085  -2.368  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.741  -1.120  -2.101  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.250  -2.453  -2.076  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.071  -2.937  -2.202  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.252  -2.412  -2.417  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.625  -1.055  -2.625  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.365  -0.315  -1.815  1.00  0.00           C  
HETATM   20  C20 UNL     1       2.923  -0.788  -0.554  1.00  0.00           C  
HETATM   21  C21 UNL     1       4.453  -0.658  -0.683  1.00  0.00           C  
HETATM   22  C22 UNL     1       5.091  -1.124   0.572  1.00  0.00           C  
HETATM   23  O1  UNL     1       4.449  -1.544   1.546  1.00  0.00           O  
HETATM   24  O2  UNL     1       6.475  -1.078   0.637  1.00  0.00           O  
HETATM   25  C23 UNL     1       7.214  -1.490   1.771  1.00  0.00           C  
HETATM   26  C24 UNL     1       8.688  -1.282   1.441  1.00  0.00           C  
HETATM   27  O3  UNL     1       8.936  -2.088   0.311  1.00  0.00           O  
HETATM   28  C25 UNL     1       8.910   0.177   1.120  1.00  0.00           C  
HETATM   29  O4  UNL     1       8.650   0.907   2.269  1.00  0.00           O  
HETATM   30  P1  UNL     1       8.871   2.569   2.018  1.00  0.00           P  
HETATM   31  O5  UNL     1       9.529   3.157   3.240  1.00  0.00           O  
HETATM   32  O6  UNL     1       9.796   2.846   0.622  1.00  0.00           O  
HETATM   33  O7  UNL     1       7.376   3.322   1.793  1.00  0.00           O  
HETATM   34  H1  UNL     1     -11.633   1.634   0.602  1.00  0.00           H  
HETATM   35  H2  UNL     1     -11.930  -0.106   1.015  1.00  0.00           H  
HETATM   36  H3  UNL     1     -10.726   0.328  -0.253  1.00  0.00           H  
HETATM   37  H4  UNL     1      -9.586   1.619   1.787  1.00  0.00           H  
HETATM   38  H5  UNL     1     -10.645   0.642   2.804  1.00  0.00           H  
HETATM   39  H6  UNL     1      -9.803  -1.528   1.729  1.00  0.00           H  
HETATM   40  H7  UNL     1      -7.499  -1.472   1.318  1.00  0.00           H  
HETATM   41  H8  UNL     1      -7.762   1.683   1.428  1.00  0.00           H  
HETATM   42  H9  UNL     1      -6.455   0.729   2.130  1.00  0.00           H  
HETATM   43  H10 UNL     1      -7.304   0.751  -0.895  1.00  0.00           H  
HETATM   44  H11 UNL     1      -4.943   0.834  -1.336  1.00  0.00           H  
HETATM   45  H12 UNL     1      -4.604   0.894   1.767  1.00  0.00           H  
HETATM   46  H13 UNL     1      -3.661  -0.090   0.578  1.00  0.00           H  
HETATM   47  H14 UNL     1      -4.040   3.019   0.573  1.00  0.00           H  
HETATM   48  H15 UNL     1      -1.780   3.112  -0.056  1.00  0.00           H  
HETATM   49  H16 UNL     1      -0.429   1.223   0.548  1.00  0.00           H  
HETATM   50  H17 UNL     1      -1.669   0.020   0.297  1.00  0.00           H  
HETATM   51  H18 UNL     1      -0.276   1.936  -1.744  1.00  0.00           H  
HETATM   52  H19 UNL     1      -0.637   0.310  -3.413  1.00  0.00           H  
HETATM   53  H20 UNL     1      -2.462  -0.964  -1.200  1.00  0.00           H  
HETATM   54  H21 UNL     1      -2.578  -1.138  -2.935  1.00  0.00           H  
HETATM   55  H22 UNL     1      -2.090  -3.240  -1.907  1.00  0.00           H  
HETATM   56  H23 UNL     1      -0.097  -4.105  -2.120  1.00  0.00           H  
HETATM   57  H24 UNL     1       1.708  -2.977  -3.359  1.00  0.00           H  
HETATM   58  H25 UNL     1       1.930  -2.900  -1.631  1.00  0.00           H  
HETATM   59  H26 UNL     1       1.370  -0.514  -3.583  1.00  0.00           H  
HETATM   60  H27 UNL     1       2.587   0.739  -2.096  1.00  0.00           H  
HETATM   61  H28 UNL     1       2.603  -0.151   0.322  1.00  0.00           H  
HETATM   62  H29 UNL     1       2.709  -1.823  -0.289  1.00  0.00           H  
HETATM   63  H30 UNL     1       4.776  -1.356  -1.485  1.00  0.00           H  
HETATM   64  H31 UNL     1       4.736   0.376  -0.952  1.00  0.00           H  
HETATM   65  H32 UNL     1       6.990  -2.540   1.993  1.00  0.00           H  
HETATM   66  H33 UNL     1       6.893  -0.826   2.608  1.00  0.00           H  
HETATM   67  H34 UNL     1       9.341  -1.655   2.248  1.00  0.00           H  
HETATM   68  H35 UNL     1       8.119  -2.195  -0.236  1.00  0.00           H  
HETATM   69  H36 UNL     1       9.888   0.373   0.670  1.00  0.00           H  
HETATM   70  H37 UNL     1       8.112   0.459   0.383  1.00  0.00           H  
HETATM   71  H38 UNL     1      10.633   2.303   0.619  1.00  0.00           H  
HETATM   72  H39 UNL     1       7.531   4.214   1.377  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   37   38
CONECT    3    4    4   39
CONECT    4    5   40
CONECT    5    6   41   42
CONECT    6    7    7   43
CONECT    7    8   44
CONECT    8    9   45   46
CONECT    9   10   10   47
CONECT   10   11   48
CONECT   11   12   49   50
CONECT   12   13   13   51
CONECT   13   14   52
CONECT   14   15   53   54
CONECT   15   16   16   55
CONECT   16   17   56
CONECT   17   18   57   58
CONECT   18   19   19   59
CONECT   19   20   60
CONECT   20   21   61   62
CONECT   21   22   63   64
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   65   66
CONECT   26   27   28   67
CONECT   27   68
CONECT   28   29   69   70
CONECT   29   30
CONECT   30   31   31   32   33
CONECT   32   71
CONECT   33   72
END

HMDB0062307
     RDKit          3D
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate
 72 71  0  0  0  0  0  0  0  0999 V2000
  -11.1708    0.6205    0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1171    0.6797    1.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2827   -0.5250    1.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0040   -0.4899    1.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2134    0.7437    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5966    0.7711   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3298    0.8157   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2106    0.8502    0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4751    2.0896    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403    2.1188    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490    0.9690   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456    1.0240   -1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0216    0.0854   -2.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7408   -1.1196   -2.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496   -2.4535   -2.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710   -2.9367   -2.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521   -2.4121   -2.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6252   -1.0552   -2.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647   -0.3154   -1.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232   -0.7879   -0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529   -0.6578   -0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0907   -1.1239    0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4495   -1.5443    1.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4753   -1.0779    0.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2143   -1.4904    1.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6876   -1.2822    1.4410 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9360   -2.0881    0.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9100    0.1771    1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6497    0.9065    2.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8707    2.5686    2.0176 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.5294    3.1566    3.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7964    2.8463    0.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3760    3.3221    1.7927 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6328    1.6337    0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9303   -0.1056    1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7263    0.3276   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5864    1.6188    1.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6454    0.6421    2.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8035   -1.5281    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4991   -1.4723    1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7619    1.6828    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4547    0.7288    2.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3042    0.7507   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9430    0.8335   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6045    0.8936    1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6611   -0.0902    0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0397    3.0192    0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799    3.1123   -0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4295    1.2230    0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6694    0.0200    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2757    1.9356   -1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6366    0.3099   -3.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624   -0.9645   -1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5783   -1.1383   -2.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0904   -3.2398   -1.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973   -4.1053   -2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7079   -2.9767   -3.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297   -2.9003   -1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699   -0.5141   -3.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869    0.7392   -2.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032   -0.1508    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094   -1.8231   -0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7763   -1.3555   -1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7360    0.3759   -0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903   -2.5396    1.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8933   -0.8258    2.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3405   -1.6547    2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1190   -2.1954   -0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8878    0.3725    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1120    0.4594    0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6335    2.3027    0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5310    4.2138    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  1
 27 68  1  0
 28 69  1  0
 28 70  1  0
 32 71  1  0
 33 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[(2R)-3-[(4Z,7Z,10Z,13Z)-Docosa-4,7,10,13,16,19-hexaenoyloxy]-2-hydroxypropoxy]phosphonate	Generator
1-(4Z,7Z,10Z,13Z,16Z,19Z-Docosahexaenoyl)-glycero-3-phosphoric acid	Generator

Chemical Formula

C₂₅H₃₉O₇P

Average Molecular Weight

482.554

Monoisotopic Molecular Weight

482.243340594

IUPAC Name

[(2R)-3-[(4Z,7Z,10Z,13Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-hydroxypropoxy]phosphonic acid

Traditional Name

(2R)-3-[(4Z,7Z,10Z,13Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-hydroxypropoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

[H]C(CC)=C([H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCC(=O)OC[C@@]([H])(O)COP(O)(O)=O

InChI Identifier

InChI=1S/C25H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)31-22-24(26)23-32-33(28,29)30/h3-4,6-7,9-10,12-13,15-16,18-19,24,26H,2,5,8,11,14,17,20-23H2,1H3,(H2,28,29,30)/b4-3?,7-6?,10-9-,13-12-,16-15-,19-18-/t24-/m1/s1

InChI Key

UWHSPTWBPTXYMF-IZJKNPMXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-acylglycerol-3-phosphates. These are lysophosphatidic acids where the glycerol is esterified with a fatty acid at O-1 position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphates

Direct Parent

1-acylglycerol-3-phosphates

Alternative Parents

Substituents

1-acylglycerol-3-phosphate
Fatty acid ester
Monoalkyl phosphate
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0039 g/l	ALOGPS
LogP	5.26	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.26	ALOGPS
logP	5.45	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	1.51	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	139.29 m³·mol⁻¹	ChemAxon
Polarizability	52.75 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	226.085	31661259
DarkChem	[M-H]-	223.336	31661259
DeepCCS	[M+H]+	208.886	30932474
DeepCCS	[M-H]-	206.991	30932474
DeepCCS	[M-2H]-	240.845	30932474
DeepCCS	[M+Na]+	214.866	30932474
AllCCS	[M+H]+	221.4	32859911
AllCCS	[M+H-H2O]+	219.5	32859911
AllCCS	[M+NH4]+	223.1	32859911
AllCCS	[M+Na]+	223.6	32859911
AllCCS	[M-H]-	217.8	32859911
AllCCS	[M+Na-2H]-	221.3	32859911
AllCCS	[M+HCOO]-	225.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate	[H]C(CC)=C([H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCC(=O)OC[C@@]([H])(O)COP(O)(O)=O	4893.7	Standard polar	33892256
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate	[H]C(CC)=C([H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCC(=O)OC[C@@]([H])(O)COP(O)(O)=O	3005.3	Standard non polar	33892256
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate	[H]C(CC)=C([H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCC(=O)OC[C@@]([H])(O)COP(O)(O)=O	3696.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate,1TMS,isomer #1	CCC=CCC=CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)O)O[Si](C)(C)C	3725.1	Semi standard non polar	33892256
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate,1TMS,isomer #2	CCC=CCC=CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](O)COP(=O)(O)O[Si](C)(C)C	3666.2	Semi standard non polar	33892256
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate,2TMS,isomer #1	CCC=CCC=CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	3696.5	Semi standard non polar	33892256
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate,2TMS,isomer #1	CCC=CCC=CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	3352.7	Standard non polar	33892256
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate,2TMS,isomer #1	CCC=CCC=CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	3895.1	Standard polar	33892256
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate,2TMS,isomer #2	CCC=CCC=CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3647.7	Semi standard non polar	33892256
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate,2TMS,isomer #2	CCC=CCC=CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3355.6	Standard non polar	33892256
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate,2TMS,isomer #2	CCC=CCC=CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3668.4	Standard polar	33892256
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate,3TMS,isomer #1	CCC=CCC=CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3686.4	Semi standard non polar	33892256
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate,3TMS,isomer #1	CCC=CCC=CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3379.5	Standard non polar	33892256
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate,3TMS,isomer #1	CCC=CCC=CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3317.5	Standard polar	33892256
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate,1TBDMS,isomer #1	CCC=CCC=CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3957.2	Semi standard non polar	33892256
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate,1TBDMS,isomer #2	CCC=CCC=CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3877.6	Semi standard non polar	33892256
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate,2TBDMS,isomer #1	CCC=CCC=CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4133.0	Semi standard non polar	33892256
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate,2TBDMS,isomer #1	CCC=CCC=CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3688.6	Standard non polar	33892256
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate,2TBDMS,isomer #1	CCC=CCC=CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3903.0	Standard polar	33892256
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate,2TBDMS,isomer #2	CCC=CCC=CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4088.2	Semi standard non polar	33892256
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate,2TBDMS,isomer #2	CCC=CCC=CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3651.4	Standard non polar	33892256
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate,2TBDMS,isomer #2	CCC=CCC=CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3757.2	Standard polar	33892256
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate,3TBDMS,isomer #1	CCC=CCC=CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4310.1	Semi standard non polar	33892256
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate,3TBDMS,isomer #1	CCC=CCC=CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3769.3	Standard non polar	33892256
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate,3TBDMS,isomer #1	CCC=CCC=CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3489.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ot-9844000000-36aaaaf570812ea81a05	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate GC-MS (1 TMS) - 70eV, Positive	splash10-03ds-9242000000-4602fade54dd6637eaa6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate 10V, Positive-QTOF	splash10-07cr-3519700000-f17ff69c3a1e4209c03f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate 20V, Positive-QTOF	splash10-0bta-7549100000-455a12cebdbdd43f1673	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate 40V, Positive-QTOF	splash10-0cdi-9165000000-cb5cbe00b264ebab04bb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate 10V, Negative-QTOF	splash10-057i-4109400000-b76e43701f5a19256b98	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate 20V, Negative-QTOF	splash10-004i-9004000000-ace96ccf24feb82e3cac	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate 40V, Negative-QTOF	splash10-004i-9000000000-b48fc13a44b478f4311f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate 10V, Positive-QTOF	splash10-001i-0000900000-891add96cf4399da9d7e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate 20V, Positive-QTOF	splash10-001i-0000900000-891add96cf4399da9d7e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate 40V, Positive-QTOF	splash10-02mi-0905700000-2413df9782d9cfa8bd36	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate 10V, Negative-QTOF	splash10-001i-0000900000-af9603e7213796028bd1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate 20V, Negative-QTOF	splash10-001i-0000900000-af9603e7213796028bd1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate 40V, Negative-QTOF	splash10-0ugi-2905600000-b371f19b833e13e156e8	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Moritz A, De Graan PN, Gispen WH, Wirtz KW: Phosphatidic acid is a specific activator of phosphatidylinositol-4-phosphate kinase. J Biol Chem. 1992 Apr 15;267(11):7207-10. [PubMed:1313792 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
Moolenaar WH, Kruijer W, Tilly BC, Verlaan I, Bierman AJ, de Laat SW: Growth factor-like action of phosphatidic acid. Nature. 1986 Sep 11-17;323(6084):171-3. [PubMed:3748188 ]
Yang CY, Frohman MA: Mitochondria: signaling with phosphatidic acid. Int J Biochem Cell Biol. 2012 Aug;44(8):1346-50. doi: 10.1016/j.biocel.2012.05.006. Epub 2012 May 15. [PubMed:22609101 ]
Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate (HMDB0062307)

MOL for HMDB0062307 (1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate)

3D MOL for HMDB0062307 (1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate)

3D SDF for HMDB0062307 (1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate)

3D-SDF for HMDB0062307 (1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate)

PDB for HMDB0062307 (1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate)

3D PDB for HMDB0062307 (1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate)

SMILES for HMDB0062307 (1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate)

INCHI for HMDB0062307 (1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate)

Structure for HMDB0062307 (1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate)

3D Structure for HMDB0062307 (1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra