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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 11:31:44 UTC

Update Date

2021-09-24 11:31:44 UTC

HMDB ID

HMDB0304668

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Deoxylactucin (8-)

Description

(2-{[(2R)-2-(hexadecanoyloxy)-3-(nonadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage. Based on a literature review very few articles have been published on (2-{[(2R)-2-(hexadecanoyloxy)-3-(nonadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium.

Structure

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

PC(19:0/16:0)
  Mrv1652312191801102D          

 54 53  0  0  1  0            999 V2000
   17.2908  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5855  -10.5973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8804  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9959  -10.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1752  -10.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5855  -11.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7012  -10.1901    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.1084  -10.8954    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.2941   -9.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4063   -9.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1115  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8167   -9.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5219  -10.1901    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.1147  -10.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1746   -9.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2272  -10.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3747  -11.1477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4607  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4607   -9.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7465  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0324  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3182  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6041  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8899  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1758  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4617  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7476  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0334  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3193  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6051  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1768  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0344  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3203  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8711  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8711  -12.5954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1570  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4428  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7287  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0145  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3004  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5863  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8721  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1580  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4439  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0156  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3014  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5873  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8731  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1590  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  1  0  0  0
  3  2  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5 18  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 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
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END

HMDB0304668
     RDKit          3D
Deoxylactucin (8-)
139138  0  0  0  0  0  0  0  0999 V2000
  -12.1519    4.9670   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6170    4.6565    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3041    3.6499    1.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3341    2.2458    1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9972    2.0433   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0851    0.5784   -0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6271    0.0748   -0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6228   -1.3466   -1.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3309   -2.0032   -1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3827   -2.2270   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8168   -1.1098    0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0914   -0.0528   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9369   -0.5774   -1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2496    0.5221   -1.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7282    1.5697   -0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7990    0.9004    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6432    0.2903   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7150   -0.4527    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940   -1.0252   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068   -0.3603   -1.2914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038   -2.3100   -0.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -2.9687   -0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147   -2.4083   -0.4914 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6323   -2.7697    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966   -2.5135    1.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5401   -2.9409    2.6045 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.5013   -2.4176    3.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0513   -2.2962    2.9239 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.6421   -4.6526    2.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3833   -5.0407    1.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044   -6.5079    1.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4381   -7.3147    1.3362 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.3205   -8.1657    2.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1992   -6.6223    1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5898   -8.1564    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313   -1.0850   -0.8094 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3689   -0.5884   -1.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1109   -1.3938   -2.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5053    0.8628   -1.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709    1.2055   -2.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9645    0.7682   -2.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    1.4167   -0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5052    1.0094   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6146    1.4303   -1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9863    1.1072   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3303    1.7138    0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2813    3.2154    0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2143    3.8681   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6616    3.5209    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5518    4.2040   -0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3997    5.6954   -0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7950    6.1520    0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2428    5.7722    0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1809    6.0918   -0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4836    4.6192   -1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2066    4.6710   -0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6161    5.6447    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5088    4.4117    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9047    3.6416    2.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3818    3.9947    1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2307    1.9450    1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7484    1.5752    1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0075    2.4622   -0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3808    2.5611   -0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5830    0.5521   -1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6053    0.0215    0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0979    0.7017   -1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2759    0.1153    0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2103   -1.9973   -0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2209   -1.4376   -2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7897   -1.5609   -2.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5702   -3.0485   -1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9217   -2.8876    0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5399   -2.9091   -0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4393   -0.6464    1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9707   -1.5865    1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7646    0.5615   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6583    0.6416    0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2456   -1.3538   -1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1771   -1.0887   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4978    0.1219   -2.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9681    1.0919   -2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1062    2.2540   -1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5870    2.0810   -0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3275    1.6760    0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2998    0.2089    0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0429    1.1130   -1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9508   -0.4789   -1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228    0.3381    1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752   -1.1794    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135   -4.0617   -0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2919   -2.9481   -1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9367   -3.0121   -1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222   -2.1112    1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4468   -3.8350    1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3883   -4.5738    1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841   -4.5877    0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -6.8264    2.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2997   -6.6420    0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8202   -7.6132    3.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260   -8.4885    2.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7615   -9.0781    2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8685   -6.1083    2.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4177   -7.4139    0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596   -5.9679    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5944   -8.6060    0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608   -8.8699    0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4521   -7.4624   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213    1.3678   -0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428    1.2464   -2.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5003    0.7236   -3.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7367    2.3161   -2.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7744    1.1011   -2.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925   -0.3284   -2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3514    1.2599   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2413    2.5137   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5308   -0.0808   -0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4901    1.4908    0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5107    2.4986   -1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5298    0.8591   -2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0951    0.0076   -0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7272    1.4526   -1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7166    1.3311    1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3757    1.4187    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5527    3.5450    1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2660    3.6149    0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1195    4.9788   -0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9809    3.7254   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8131    2.4112   -0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9714    3.6763    1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1632    3.9217   -2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5960    3.8943   -0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4048    6.0500   -1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0903    6.1533   -1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1173    5.6836    1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7107    7.2594    0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7225    5.4541   -0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2652    4.9414    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7863    6.6638    1.1322 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  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 23 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  2 58  1  0
  3 59  1  0
  3 60  1  0
  4 61  1  0
  4 62  1  0
  5 63  1  0
  5 64  1  0
  6 65  1  0
  6 66  1  0
  7 67  1  0
  7 68  1  0
  8 69  1  0
  8 70  1  0
  9 71  1  0
  9 72  1  0
 10 73  1  0
 10 74  1  0
 11 75  1  0
 11 76  1  0
 12 77  1  0
 12 78  1  0
 13 79  1  0
 13 80  1  0
 14 81  1  0
 14 82  1  0
 15 83  1  0
 15 84  1  0
 16 85  1  0
 16 86  1  0
 17 87  1  0
 17 88  1  0
 18 89  1  0
 18 90  1  0
 22 91  1  0
 22 92  1  0
 23 93  1  6
 24 94  1  0
 24 95  1  0
 30 96  1  0
 30 97  1  0
 31 98  1  0
 31 99  1  0
 33100  1  0
 33101  1  0
 33102  1  0
 34103  1  0
 34104  1  0
 34105  1  0
 35106  1  0
 35107  1  0
 35108  1  0
 39109  1  0
 39110  1  0
 40111  1  0
 40112  1  0
 41113  1  0
 41114  1  0
 42115  1  0
 42116  1  0
 43117  1  0
 43118  1  0
 44119  1  0
 44120  1  0
 45121  1  0
 45122  1  0
 46123  1  0
 46124  1  0
 47125  1  0
 47126  1  0
 48127  1  0
 48128  1  0
 49129  1  0
 49130  1  0
 50131  1  0
 50132  1  0
 51133  1  0
 51134  1  0
 52135  1  0
 52136  1  0
 53137  1  0
 53138  1  0
 53139  1  0
M  CHG  2  28  -1  32   1
M  END

PC(19:0/16:0)
  Mrv1652312191801102D          

 54 53  0  0  1  0            999 V2000
   17.2908  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5855  -10.5973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8804  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9959  -10.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1752  -10.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5855  -11.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7012  -10.1901    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.1084  -10.8954    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.2941   -9.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4063   -9.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1115  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8167   -9.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5219  -10.1901    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.1147  -10.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1746   -9.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2272  -10.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3747  -11.1477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4607  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4607   -9.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7465  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0324  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3182  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6041  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8899  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1758  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4617  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7476  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0334  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3193  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6051  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1768  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0344  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3203  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8711  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8711  -12.5954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1570  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4428  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7287  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0145  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3004  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5863  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8721  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1580  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4439  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0156  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3014  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5873  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8731  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1590  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  1  0  0  0
  3  2  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5 18  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 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
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
HMDB0304668

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H86NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3,4)5)52-43(46)36-34-32-30-28-26-23-19-17-15-13-11-9-7-2/h41H,6-40H2,1-5H3/t41-/m1/s1

> <INCHI_KEY>
RVFNLUBQFSKSDF-VQJSHJPSSA-N

> <FORMULA>
C43H86NO8P

> <MOLECULAR_WEIGHT>
776.134

> <EXACT_MASS>
775.609105731

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
96.51866508001099

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-(hexadecanoyloxy)-3-(nonadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.77

> <JCHEM_LOGP>
9.447502374194922

> <ALOGPS_LOGS>
-7.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
229.66810000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.44e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-(hexadecanoyloxy)-3-(nonadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304668
     RDKit          3D
Deoxylactucin (8-)
139138  0  0  0  0  0  0  0  0999 V2000
  -12.1519    4.9670   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6170    4.6565    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3041    3.6499    1.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3341    2.2458    1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9972    2.0433   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0851    0.5784   -0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6271    0.0748   -0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6228   -1.3466   -1.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3309   -2.0032   -1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3827   -2.2270   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8168   -1.1098    0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0914   -0.0528   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9369   -0.5774   -1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2496    0.5221   -1.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7282    1.5697   -0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7990    0.9004    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6432    0.2903   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7150   -0.4527    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940   -1.0252   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068   -0.3603   -1.2914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038   -2.3100   -0.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -2.9687   -0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147   -2.4083   -0.4914 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6323   -2.7697    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966   -2.5135    1.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5401   -2.9409    2.6045 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.5013   -2.4176    3.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0513   -2.2962    2.9239 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.6421   -4.6526    2.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3833   -5.0407    1.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044   -6.5079    1.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4381   -7.3147    1.3362 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.3205   -8.1657    2.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1992   -6.6223    1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5898   -8.1564    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7897   -1.5609   -2.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9707   -1.5865    1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7646    0.5615   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6583    0.6416    0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1771   -1.0887   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1062    2.2540   -1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1135   -4.0617   -0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2919   -2.9481   -1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3883   -4.5738    1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3260   -8.4885    2.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6213    1.3678   -0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428    1.2464   -2.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5003    0.7236   -3.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7367    2.3161   -2.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7744    1.1011   -2.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925   -0.3284   -2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3514    1.2599   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2413    2.5137   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5308   -0.0808   -0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4901    1.4908    0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5107    2.4986   -1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5298    0.8591   -2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0951    0.0076   -0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7272    1.4526   -1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7166    1.3311    1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3757    1.4187    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5527    3.5450    1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2660    3.6149    0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1195    4.9788   -0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9809    3.7254   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9714    3.6763    1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1632    3.9217   -2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5960    3.8943   -0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1173    5.6836    1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7107    7.2594    0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7225    5.4541   -0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2652    4.9414    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7863    6.6638    1.1322 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  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 23 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  2 58  1  0
  3 59  1  0
  3 60  1  0
  4 61  1  0
  4 62  1  0
  5 63  1  0
  5 64  1  0
  6 65  1  0
  6 66  1  0
  7 67  1  0
  7 68  1  0
  8 69  1  0
  8 70  1  0
  9 71  1  0
  9 72  1  0
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 10 74  1  0
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 11 76  1  0
 12 77  1  0
 12 78  1  0
 13 79  1  0
 13 80  1  0
 14 81  1  0
 14 82  1  0
 15 83  1  0
 15 84  1  0
 16 85  1  0
 16 86  1  0
 17 87  1  0
 17 88  1  0
 18 89  1  0
 18 90  1  0
 22 91  1  0
 22 92  1  0
 23 93  1  6
 24 94  1  0
 24 95  1  0
 30 96  1  0
 30 97  1  0
 31 98  1  0
 31 99  1  0
 33100  1  0
 33101  1  0
 33102  1  0
 34103  1  0
 34104  1  0
 34105  1  0
 35106  1  0
 35107  1  0
 35108  1  0
 39109  1  0
 39110  1  0
 40111  1  0
 40112  1  0
 41113  1  0
 41114  1  0
 42115  1  0
 42116  1  0
 43117  1  0
 43118  1  0
 44119  1  0
 44120  1  0
 45121  1  0
 45122  1  0
 46123  1  0
 46124  1  0
 47125  1  0
 47126  1  0
 48127  1  0
 48128  1  0
 49129  1  0
 49130  1  0
 50131  1  0
 50132  1  0
 51133  1  0
 51134  1  0
 52135  1  0
 52136  1  0
 53137  1  0
 53138  1  0
 53139  1  0
M  CHG  2  28  -1  32   1
M  END

HEADER    PROTEIN                                 19-DEC-18   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PC(19:0/16:0)                                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-18         0                                  
HETATM    1  C   UNK     0      32.276 -19.022   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.960 -19.782   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.643 -19.022   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      33.592 -19.782   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      28.327 -19.782   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      30.960 -21.302   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      34.909 -19.022   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      35.669 -20.338   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0      34.149 -17.705   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      36.225 -18.261   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      37.541 -19.022   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      38.858 -18.261   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      40.174 -19.022   0.000  0.00  0.00           N+1
HETATM   14  C   UNK     0      39.414 -20.338   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      41.393 -17.430   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      41.491 -19.782   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0      32.433 -20.809   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0      26.993 -19.012   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      26.993 -17.572   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      25.660 -19.783   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.327 -19.012   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.994 -19.783   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.661 -19.012   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.328 -19.783   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.995 -19.012   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.662 -19.783   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.329 -19.012   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.996 -19.783   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.663 -19.012   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.330 -19.783   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.997 -19.012   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.663 -19.783   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.330 -19.012   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.997 -19.783   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.664 -19.012   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.331 -19.783   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.998 -19.012   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      29.626 -22.071   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      29.626 -23.511   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      28.293 -21.300   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      26.960 -22.071   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.627 -21.300   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.294 -22.071   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      22.961 -21.300   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      21.628 -22.071   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.295 -21.300   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      18.962 -22.071   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      17.629 -21.300   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.295 -22.071   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.962 -21.300   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.629 -22.071   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.296 -21.300   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.963 -22.071   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.630 -21.300   0.000  0.00  0.00           C+0
CONECT    1    4    2                                                       
CONECT    2    1    6   17    3                                             
CONECT    3    2    5                                                       
CONECT    4    1    7                                                       
CONECT    5    3   18                                                       
CONECT    6    2   38                                                       
CONECT    7    4    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17    2                                                            
CONECT   18    5   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   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   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38    6   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  106    0
END

COMPND    HMDB0304668
HETATM    1  C1  UNL     1     -12.152   4.967  -0.557  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.617   4.656   0.796  1.00  0.00           C  
HETATM    3  C3  UNL     1     -12.304   3.650   1.617  1.00  0.00           C  
HETATM    4  C4  UNL     1     -12.334   2.246   1.134  1.00  0.00           C  
HETATM    5  C5  UNL     1     -12.997   2.043  -0.175  1.00  0.00           C  
HETATM    6  C6  UNL     1     -13.085   0.578  -0.603  1.00  0.00           C  
HETATM    7  C7  UNL     1     -11.627   0.075  -0.697  1.00  0.00           C  
HETATM    8  C8  UNL     1     -11.623  -1.347  -1.156  1.00  0.00           C  
HETATM    9  C9  UNL     1     -10.331  -2.003  -1.360  1.00  0.00           C  
HETATM   10  C10 UNL     1      -9.383  -2.227  -0.268  1.00  0.00           C  
HETATM   11  C11 UNL     1      -8.817  -1.110   0.506  1.00  0.00           C  
HETATM   12  C12 UNL     1      -8.091  -0.053  -0.289  1.00  0.00           C  
HETATM   13  C13 UNL     1      -6.937  -0.577  -1.073  1.00  0.00           C  
HETATM   14  C14 UNL     1      -6.250   0.522  -1.816  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.728   1.570  -0.840  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.799   0.900   0.125  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.643   0.290  -0.623  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.715  -0.453   0.346  1.00  0.00           C  
HETATM   19  C19 UNL     1      -1.594  -1.025  -0.415  1.00  0.00           C  
HETATM   20  O1  UNL     1      -1.007  -0.360  -1.291  1.00  0.00           O  
HETATM   21  O2  UNL     1      -1.204  -2.310  -0.147  1.00  0.00           O  
HETATM   22  C20 UNL     1      -0.150  -2.969  -0.782  1.00  0.00           C  
HETATM   23  C21 UNL     1       1.215  -2.408  -0.491  1.00  0.00           C  
HETATM   24  C22 UNL     1       1.632  -2.770   0.932  1.00  0.00           C  
HETATM   25  O3  UNL     1       2.997  -2.513   1.034  1.00  0.00           O  
HETATM   26  P1  UNL     1       3.540  -2.941   2.604  1.00  0.00           P  
HETATM   27  O4  UNL     1       2.501  -2.418   3.571  1.00  0.00           O  
HETATM   28  O5  UNL     1       5.051  -2.296   2.924  1.00  0.00           O1-
HETATM   29  O6  UNL     1       3.642  -4.653   2.694  1.00  0.00           O  
HETATM   30  C23 UNL     1       4.383  -5.041   1.600  1.00  0.00           C  
HETATM   31  C24 UNL     1       4.604  -6.508   1.462  1.00  0.00           C  
HETATM   32  N1  UNL     1       3.438  -7.315   1.336  1.00  0.00           N1+
HETATM   33  C25 UNL     1       3.321  -8.166   2.522  1.00  0.00           C  
HETATM   34  C26 UNL     1       2.199  -6.622   1.190  1.00  0.00           C  
HETATM   35  C27 UNL     1       3.590  -8.156   0.141  1.00  0.00           C  
HETATM   36  O7  UNL     1       1.431  -1.085  -0.809  1.00  0.00           O  
HETATM   37  C28 UNL     1       2.369  -0.588  -1.696  1.00  0.00           C  
HETATM   38  O8  UNL     1       3.111  -1.394  -2.288  1.00  0.00           O  
HETATM   39  C29 UNL     1       2.505   0.863  -1.949  1.00  0.00           C  
HETATM   40  C30 UNL     1       3.671   1.206  -2.820  1.00  0.00           C  
HETATM   41  C31 UNL     1       4.964   0.768  -2.209  1.00  0.00           C  
HETATM   42  C32 UNL     1       5.176   1.417  -0.884  1.00  0.00           C  
HETATM   43  C33 UNL     1       6.505   1.009  -0.225  1.00  0.00           C  
HETATM   44  C34 UNL     1       7.615   1.430  -1.106  1.00  0.00           C  
HETATM   45  C35 UNL     1       8.986   1.107  -0.595  1.00  0.00           C  
HETATM   46  C36 UNL     1       9.330   1.714   0.722  1.00  0.00           C  
HETATM   47  C37 UNL     1       9.281   3.215   0.745  1.00  0.00           C  
HETATM   48  C38 UNL     1      10.214   3.868  -0.220  1.00  0.00           C  
HETATM   49  C39 UNL     1      11.662   3.521   0.017  1.00  0.00           C  
HETATM   50  C40 UNL     1      12.552   4.204  -0.995  1.00  0.00           C  
HETATM   51  C41 UNL     1      12.400   5.695  -0.891  1.00  0.00           C  
HETATM   52  C42 UNL     1      12.795   6.152   0.497  1.00  0.00           C  
HETATM   53  C43 UNL     1      14.243   5.772   0.752  1.00  0.00           C  
HETATM   54  H1  UNL     1     -12.181   6.092  -0.739  1.00  0.00           H  
HETATM   55  H2  UNL     1     -11.484   4.619  -1.391  1.00  0.00           H  
HETATM   56  H3  UNL     1     -13.207   4.671  -0.706  1.00  0.00           H  
HETATM   57  H4  UNL     1     -11.616   5.645   1.362  1.00  0.00           H  
HETATM   58  H5  UNL     1     -10.509   4.412   0.748  1.00  0.00           H  
HETATM   59  H6  UNL     1     -11.905   3.642   2.682  1.00  0.00           H  
HETATM   60  H7  UNL     1     -13.382   3.995   1.794  1.00  0.00           H  
HETATM   61  H8  UNL     1     -11.231   1.945   1.053  1.00  0.00           H  
HETATM   62  H9  UNL     1     -12.748   1.575   1.937  1.00  0.00           H  
HETATM   63  H10 UNL     1     -14.007   2.462  -0.241  1.00  0.00           H  
HETATM   64  H11 UNL     1     -12.381   2.561  -0.982  1.00  0.00           H  
HETATM   65  H12 UNL     1     -13.583   0.552  -1.579  1.00  0.00           H  
HETATM   66  H13 UNL     1     -13.605   0.022   0.181  1.00  0.00           H  
HETATM   67  H14 UNL     1     -11.098   0.702  -1.416  1.00  0.00           H  
HETATM   68  H15 UNL     1     -11.276   0.115   0.339  1.00  0.00           H  
HETATM   69  H16 UNL     1     -12.210  -1.997  -0.424  1.00  0.00           H  
HETATM   70  H17 UNL     1     -12.221  -1.438  -2.100  1.00  0.00           H  
HETATM   71  H18 UNL     1      -9.790  -1.561  -2.283  1.00  0.00           H  
HETATM   72  H19 UNL     1     -10.570  -3.048  -1.785  1.00  0.00           H  
HETATM   73  H20 UNL     1      -9.922  -2.888   0.496  1.00  0.00           H  
HETATM   74  H21 UNL     1      -8.540  -2.909  -0.596  1.00  0.00           H  
HETATM   75  H22 UNL     1      -9.439  -0.646   1.258  1.00  0.00           H  
HETATM   76  H23 UNL     1      -7.971  -1.586   1.130  1.00  0.00           H  
HETATM   77  H24 UNL     1      -8.765   0.562  -0.896  1.00  0.00           H  
HETATM   78  H25 UNL     1      -7.658   0.642   0.487  1.00  0.00           H  
HETATM   79  H26 UNL     1      -7.246  -1.354  -1.821  1.00  0.00           H  
HETATM   80  H27 UNL     1      -6.177  -1.089  -0.446  1.00  0.00           H  
HETATM   81  H28 UNL     1      -5.498   0.122  -2.491  1.00  0.00           H  
HETATM   82  H29 UNL     1      -6.968   1.092  -2.471  1.00  0.00           H  
HETATM   83  H30 UNL     1      -5.106   2.254  -1.462  1.00  0.00           H  
HETATM   84  H31 UNL     1      -6.587   2.081  -0.403  1.00  0.00           H  
HETATM   85  H32 UNL     1      -4.327   1.676   0.807  1.00  0.00           H  
HETATM   86  H33 UNL     1      -5.300   0.209   0.820  1.00  0.00           H  
HETATM   87  H34 UNL     1      -3.043   1.113  -1.071  1.00  0.00           H  
HETATM   88  H35 UNL     1      -3.951  -0.479  -1.357  1.00  0.00           H  
HETATM   89  H36 UNL     1      -2.323   0.338   1.052  1.00  0.00           H  
HETATM   90  H37 UNL     1      -3.275  -1.179   0.961  1.00  0.00           H  
HETATM   91  H38 UNL     1      -0.113  -4.062  -0.511  1.00  0.00           H  
HETATM   92  H39 UNL     1      -0.292  -2.948  -1.889  1.00  0.00           H  
HETATM   93  H40 UNL     1       1.937  -3.012  -1.130  1.00  0.00           H  
HETATM   94  H41 UNL     1       1.122  -2.111   1.663  1.00  0.00           H  
HETATM   95  H42 UNL     1       1.447  -3.835   1.121  1.00  0.00           H  
HETATM   96  H43 UNL     1       5.388  -4.574   1.719  1.00  0.00           H  
HETATM   97  H44 UNL     1       3.984  -4.588   0.650  1.00  0.00           H  
HETATM   98  H45 UNL     1       5.232  -6.826   2.340  1.00  0.00           H  
HETATM   99  H46 UNL     1       5.300  -6.642   0.586  1.00  0.00           H  
HETATM  100  H47 UNL     1       2.820  -7.613   3.329  1.00  0.00           H  
HETATM  101  H48 UNL     1       4.326  -8.488   2.860  1.00  0.00           H  
HETATM  102  H49 UNL     1       2.761  -9.078   2.209  1.00  0.00           H  
HETATM  103  H50 UNL     1       1.869  -6.108   2.116  1.00  0.00           H  
HETATM  104  H51 UNL     1       1.418  -7.414   0.991  1.00  0.00           H  
HETATM  105  H52 UNL     1       2.160  -5.968   0.290  1.00  0.00           H  
HETATM  106  H53 UNL     1       4.594  -8.606   0.104  1.00  0.00           H  
HETATM  107  H54 UNL     1       2.761  -8.870   0.144  1.00  0.00           H  
HETATM  108  H55 UNL     1       3.452  -7.462  -0.732  1.00  0.00           H  
HETATM  109  H56 UNL     1       2.621   1.368  -0.972  1.00  0.00           H  
HETATM  110  H57 UNL     1       1.543   1.246  -2.441  1.00  0.00           H  
HETATM  111  H58 UNL     1       3.500   0.724  -3.816  1.00  0.00           H  
HETATM  112  H59 UNL     1       3.737   2.316  -2.936  1.00  0.00           H  
HETATM  113  H60 UNL     1       5.774   1.101  -2.948  1.00  0.00           H  
HETATM  114  H61 UNL     1       5.092  -0.328  -2.190  1.00  0.00           H  
HETATM  115  H62 UNL     1       4.351   1.260  -0.157  1.00  0.00           H  
HETATM  116  H63 UNL     1       5.241   2.514  -1.034  1.00  0.00           H  
HETATM  117  H64 UNL     1       6.531  -0.081  -0.041  1.00  0.00           H  
HETATM  118  H65 UNL     1       6.490   1.491   0.769  1.00  0.00           H  
HETATM  119  H66 UNL     1       7.511   2.499  -1.388  1.00  0.00           H  
HETATM  120  H67 UNL     1       7.530   0.859  -2.073  1.00  0.00           H  
HETATM  121  H68 UNL     1       9.095   0.008  -0.515  1.00  0.00           H  
HETATM  122  H69 UNL     1       9.727   1.453  -1.337  1.00  0.00           H  
HETATM  123  H70 UNL     1       8.717   1.331   1.559  1.00  0.00           H  
HETATM  124  H71 UNL     1      10.376   1.419   0.961  1.00  0.00           H  
HETATM  125  H72 UNL     1       9.553   3.545   1.770  1.00  0.00           H  
HETATM  126  H73 UNL     1       8.266   3.615   0.543  1.00  0.00           H  
HETATM  127  H74 UNL     1      10.120   4.979  -0.028  1.00  0.00           H  
HETATM  128  H75 UNL     1       9.981   3.725  -1.272  1.00  0.00           H  
HETATM  129  H76 UNL     1      11.813   2.411  -0.154  1.00  0.00           H  
HETATM  130  H77 UNL     1      11.971   3.676   1.060  1.00  0.00           H  
HETATM  131  H78 UNL     1      12.163   3.922  -2.009  1.00  0.00           H  
HETATM  132  H79 UNL     1      13.596   3.894  -0.870  1.00  0.00           H  
HETATM  133  H80 UNL     1      11.405   6.050  -1.166  1.00  0.00           H  
HETATM  134  H81 UNL     1      13.090   6.153  -1.662  1.00  0.00           H  
HETATM  135  H82 UNL     1      12.117   5.684   1.239  1.00  0.00           H  
HETATM  136  H83 UNL     1      12.711   7.259   0.540  1.00  0.00           H  
HETATM  137  H84 UNL     1      14.722   5.454  -0.213  1.00  0.00           H  
HETATM  138  H85 UNL     1      14.265   4.941   1.488  1.00  0.00           H  
HETATM  139  H86 UNL     1      14.786   6.664   1.132  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   57   58
CONECT    3    4   59   60
CONECT    4    5   61   62
CONECT    5    6   63   64
CONECT    6    7   65   66
CONECT    7    8   67   68
CONECT    8    9   69   70
CONECT    9   10   71   72
CONECT   10   11   73   74
CONECT   11   12   75   76
CONECT   12   13   77   78
CONECT   13   14   79   80
CONECT   14   15   81   82
CONECT   15   16   83   84
CONECT   16   17   85   86
CONECT   17   18   87   88
CONECT   18   19   89   90
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23   91   92
CONECT   23   24   36   93
CONECT   24   25   94   95
CONECT   25   26
CONECT   26   27   27   28   29
CONECT   29   30
CONECT   30   31   96   97
CONECT   31   32   98   99
CONECT   32   33   34   35
CONECT   33  100  101  102
CONECT   34  103  104  105
CONECT   35  106  107  108
CONECT   36   37
CONECT   37   38   38   39
CONECT   39   40  109  110
CONECT   40   41  111  112
CONECT   41   42  113  114
CONECT   42   43  115  116
CONECT   43   44  117  118
CONECT   44   45  119  120
CONECT   45   46  121  122
CONECT   46   47  123  124
CONECT   47   48  125  126
CONECT   48   49  127  128
CONECT   49   50  129  130
CONECT   50   51  131  132
CONECT   51   52  133  134
CONECT   52   53  135  136
CONECT   53  137  138  139
END

HMDB0304668
     RDKit          3D
Deoxylactucin (8-)
139138  0  0  0  0  0  0  0  0999 V2000
  -12.1519    4.9670   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6170    4.6565    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3041    3.6499    1.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3341    2.2458    1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9972    2.0433   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0851    0.5784   -0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6271    0.0748   -0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6228   -1.3466   -1.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3309   -2.0032   -1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3827   -2.2270   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8168   -1.1098    0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0914   -0.0528   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9369   -0.5774   -1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2496    0.5221   -1.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7282    1.5697   -0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7990    0.9004    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6432    0.2903   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7150   -0.4527    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940   -1.0252   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068   -0.3603   -1.2914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038   -2.3100   -0.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -2.9687   -0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147   -2.4083   -0.4914 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6323   -2.7697    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966   -2.5135    1.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5401   -2.9409    2.6045 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.5013   -2.4176    3.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0513   -2.2962    2.9239 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.6421   -4.6526    2.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3833   -5.0407    1.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044   -6.5079    1.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4381   -7.3147    1.3362 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.3205   -8.1657    2.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1992   -6.6223    1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5898   -8.1564    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  28  -1  32   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₃H₈₆NO₈P

Average Molecular Weight

776.134

Monoisotopic Molecular Weight

775.609105731

IUPAC Name

(2-{[(2R)-2-(hexadecanoyloxy)-3-(nonadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[(2R)-2-(hexadecanoyloxy)-3-(nonadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C43H86NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3,4)5)52-43(46)36-34-32-30-28-26-23-19-17-15-13-11-9-7-2/h41H,6-40H2,1-5H3/t41-/m1/s1

InChI Key

RVFNLUBQFSKSDF-VQJSHJPSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

Phosphatidylcholines

Alternative Parents

Substituents

Diacylglycero-3-phosphocholine
Phosphocholine
Fatty acid ester
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Quaternary ammonium salt
Tetraalkylammonium salt
Carboxylic acid ester
Carboxylic acid derivative
Amine
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic salt
Hydrocarbon derivative
Organic cation
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Diacylglycerophosphocholines (LMGP01011733 )

Ontology

Not Available

Lettuce (FooDB: FOOD00095)

Root vegetable

Chicory (FooDB: FOOD00049)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Process

Not Available

Role

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.77	ALOGPS
logP	9.45	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	111.19 Å²	ChemAxon
Rotatable Bond Count	43	ChemAxon
Refractivity	229.67 m³·mol⁻¹	ChemAxon
Polarizability	96.52 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
AllCCS	[M+H]+	296.75	32859911
AllCCS	[M+H-H2O]+	296.643	32859911
AllCCS	[M+Na]+	296.84	32859911
AllCCS	[M+NH4]+	296.824	32859911
AllCCS	[M-H]-	287.78	32859911
AllCCS	[M+Na-2H]-	291.364	32859911
AllCCS	[M+HCOO]-	295.341	32859911
DeepCCS	[M+H]+	291.74	30932474
DeepCCS	[M-H]-	288.442	30932474
DeepCCS	[M-2H]-	322.952	30932474
DeepCCS	[M+Na]+	299.057	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxylactucin (8-) 10V, Negative-QTOF	splash10-03di-0000000090-48cd21ce307fe049ff10	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxylactucin (8-) 20V, Negative-QTOF	splash10-03di-0030000090-dbd3b48c535ea331f353	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxylactucin (8-) 40V, Negative-QTOF	splash10-0di2-0090000040-655a916b4cebaa0f47ee	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxylactucin (8-) 10V, Positive-QTOF	splash10-004i-0000000900-e46a7d29f47e96cb7248	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxylactucin (8-) 20V, Positive-QTOF	splash10-0059-0600000900-0864e00ee142428242da	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxylactucin (8-) 40V, Positive-QTOF	splash10-001i-1900230300-18af90465e09b88689e4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxylactucin (8-) 10V, Positive-QTOF	splash10-001i-0000000900-21a54198374898e25ad6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxylactucin (8-) 20V, Positive-QTOF	splash10-001i-0000000900-8a0f2e73f3f1f1c37430	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxylactucin (8-) 40V, Positive-QTOF	splash10-0032-0100390200-1f036a770c644f5f85f9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxylactucin (8-) 10V, Positive-QTOF	splash10-0002-0000000900-1da76a8c224e917f4cc6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxylactucin (8-) 20V, Positive-QTOF	splash10-0002-0000000900-a82a8a74d88fa3e27839	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxylactucin (8-) 40V, Positive-QTOF	splash10-014k-0900369300-dc9287c40316e6edaa16	2021-10-21	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

75319957

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52922945

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

Not Available

Showing metabocard for Deoxylactucin (8-) (HMDB0304668)

MOL for HMDB0304668 (Deoxylactucin (8-))

3D MOL for HMDB0304668 (Deoxylactucin (8-))

3D SDF for HMDB0304668 (Deoxylactucin (8-))

3D-SDF for HMDB0304668 (Deoxylactucin (8-))

PDB for HMDB0304668 (Deoxylactucin (8-))

3D PDB for HMDB0304668 (Deoxylactucin (8-))

SMILES for HMDB0304668 (Deoxylactucin (8-))

INCHI for HMDB0304668 (Deoxylactucin (8-))

Structure for HMDB0304668 (Deoxylactucin (8-))

3D Structure for HMDB0304668 (Deoxylactucin (8-))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra