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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 11:20:25 UTC

Update Date

2021-09-24 11:20:25 UTC

HMDB ID

HMDB0304642

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Alanine-betaxanthin

Description

Alanine-betaxanthin belongs to the class of organic compounds known as 1-alkyl,2-acylglycero-3-phosphocholines. These are glycerophosphocholines that carry exactly one acyl chain attached to the glycerol moiety through an ester linkage at the O2-position, and one alkyl chain attached through an ether linkage at the O1-position. Thus, alanine-betaxanthin is considered to be a glycerophosphocholine. Based on a literature review very few articles have been published on Alanine-betaxanthin.

Structure

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

PC(O-18:0/20:5(5Z,8Z,11Z,14Z,17Z))
  Mrv1652312191801152D          

 56 55  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
   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
   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
   12.1895  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4754  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7613  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9362  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2221  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5079  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6829  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9688  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2546  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4296  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0013  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1763  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480  -11.8240    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 36  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  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 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
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END

HMDB0304642
     RDKit          3D
Alanine-betaxanthin
139138  0  0  0  0  0  0  0  0999 V2000
    2.0738    4.4438    0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0941    4.0341    1.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107    2.6662    2.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412    2.4014    3.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784    3.3839    4.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5329    2.9933    5.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2904    2.6938    6.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306    2.6889    7.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255    1.3274    7.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090    0.6324    7.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171    1.0881    6.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610    1.0514    7.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7128    0.2972    6.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363   -0.5552    5.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8521   -1.9913    5.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8274   -2.7306    5.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8261   -2.1854    4.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7704   -2.8734    2.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8429   -2.3069    2.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8635   -2.7515    0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8691   -2.5175   -0.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375   -3.4393   -0.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8649   -3.8159   -1.3342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6576   -5.1035   -1.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873   -5.9184   -1.8274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4060   -5.3855   -2.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2222   -6.3434   -2.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0038   -5.4679   -2.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171   -4.7774   -4.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269   -3.7828   -4.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916   -3.0637   -5.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188   -1.9341   -5.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552   -1.2547   -7.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151   -0.0503   -7.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0168    0.9759   -6.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803    2.2783   -6.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835    3.1706   -5.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9041    4.5242   -5.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355    5.2594   -4.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828    6.6533   -4.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558    7.4342   -2.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7890    8.8304   -2.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640    9.7259   -1.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1178   -2.6185   -2.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483   -2.3720   -1.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9488   -1.1876   -1.9648 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.6633    0.1379   -2.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4889   -1.5583   -3.5448 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.5846   -1.1339   -0.9840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984   -0.6154    0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715   -0.6146    1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0923   -1.8663    1.2743 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.2735   -1.6154    2.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780   -2.8217    1.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6114   -2.5141    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    5.0723    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113    4.9884   -0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405    3.4835    0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0601    3.9582    0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0833    4.8313    2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524    1.9001    1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421    1.3623    3.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.4044    4.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4691    3.4744    4.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5514    2.9898    4.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1663    2.4246    7.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1011    3.2886    8.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699    3.2402    6.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3318    0.9045    8.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4574   -0.3700    7.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433    2.1695    6.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3507    0.5947    5.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8941    1.6757    7.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6773    0.2967    7.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472   -0.4581    4.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3544   -0.1900    4.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249   -2.4283    6.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9084   -3.7814    5.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9374   -1.1133    4.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8562   -2.5239    4.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9174   -3.9565    3.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7945   -2.7846    2.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8252   -2.6349    2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8402   -1.2156    2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9528   -3.5270   -1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5443   -5.7773   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9249   -5.0525   -3.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847   -4.8830   -3.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9903   -4.6493   -1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495   -7.0546   -3.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9772   -6.7637   -1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387   -4.6928   -1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105   -6.0603   -2.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302   -4.1683   -4.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1777   -5.4821   -4.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8354   -4.4085   -4.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649   -3.0845   -3.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341   -3.7461   -6.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3159   -2.6660   -5.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7547   -2.3601   -5.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830   -1.2404   -4.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3956   -0.8539   -7.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4806   -1.9524   -7.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220    0.3811   -8.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3851   -0.2841   -7.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022    0.6063   -5.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105    1.1684   -6.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488    2.7025   -7.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8550    2.0635   -6.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1766    3.3155   -5.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589    2.6780   -4.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026    5.1342   -6.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882    4.5084   -5.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509    5.2503   -4.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3664    4.6699   -3.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8632    6.6418   -3.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5295    7.2099   -5.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3384    6.9402   -1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722    7.5916   -3.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5719    9.2887   -3.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    8.6956   -2.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801   10.4267   -1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123    9.1679   -0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176   10.3463   -2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8122   -1.7725   -1.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9192   -2.9029   -3.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5609   -1.2319    0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2382    0.0176    0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302   -0.1003    2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9596   -0.8481    2.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1477   -1.4153    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0730   -2.4687    2.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8466   -3.1769   -0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863   -3.1811    0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9739   -1.7722   -0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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  6  7  2  0
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 32100  1  0
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 33102  1  0
 33103  1  0
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 35106  1  0
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 36109  1  0
 37110  1  0
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 38112  1  0
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 39115  1  0
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 41118  1  0
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 50127  1  0
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 51130  1  0
 53131  1  0
 53132  1  0
 53133  1  0
 54134  1  0
 54135  1  0
 54136  1  0
 55137  1  0
 55138  1  0
 55139  1  0
M  CHG  2  48  -1  52   1
M  END

PC(O-18:0/20:5(5Z,8Z,11Z,14Z,17Z))
  Mrv1652312191801152D          

 56 55  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
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   13.0324  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   10.7613  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9362  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2546  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4296  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0013  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1763  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480  -11.8240    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 36  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
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 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 18 19  1  0  0  0  0
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 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
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
HMDB0304642

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25,27,31,33,45H,6-7,9,11-13,15,17-19,21,23-24,26,28-30,32,34-44H2,1-5H3/b10-8-,16-14-,22-20-,27-25-,33-31-/t45-/m1/s1

> <INCHI_KEY>
ISUWUEZOULAQMD-WQDQUKPRSA-N

> <FORMULA>
C46H84NO7P

> <MOLECULAR_WEIGHT>
794.152

> <EXACT_MASS>
793.598541047

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
96.72773602401965

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-3-(octadecyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.35

> <JCHEM_LOGP>
9.352395681861589

> <ALOGPS_LOGS>
-7.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550607479243526

> <JCHEM_PKA_STRONGEST_BASIC>
-4.141001480159994

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
249.29950000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.46e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-3-(octadecyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304642
     RDKit          3D
Alanine-betaxanthin
139138  0  0  0  0  0  0  0  0999 V2000
    2.0738    4.4438    0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0941    4.0341    1.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107    2.6662    2.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412    2.4014    3.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784    3.3839    4.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5329    2.9933    5.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2904    2.6938    6.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306    2.6889    7.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255    1.3274    7.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090    0.6324    7.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171    1.0881    6.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610    1.0514    7.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7128    0.2972    6.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363   -0.5552    5.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8521   -1.9913    5.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8274   -2.7306    5.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8261   -2.1854    4.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7704   -2.8734    2.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8429   -2.3069    2.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8635   -2.7515    0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8691   -2.5175   -0.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375   -3.4393   -0.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8649   -3.8159   -1.3342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6576   -5.1035   -1.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873   -5.9184   -1.8274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4060   -5.3855   -2.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  48  -1  52   1
M  END

HEADER    PROTEIN                                 19-DEC-18   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PC(O-18:0/20:5(5Z,8Z,11Z,14Z,17Z))                
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-18         0                                  
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HETATM   50  C   UNK     0      11.675 -22.071   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.135 -22.071   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.802 -21.300   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.469 -22.071   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.929 -22.071   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.596 -21.300   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.263 -22.071   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   36                                                       
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                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   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                                                            
CONECT   36    6   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   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   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  110    0
END

COMPND    HMDB0304642
HETATM    1  C1  UNL     1       2.074   4.444   0.483  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.094   4.034   1.565  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.811   2.666   2.038  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.541   2.401   3.274  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.478   3.384   4.359  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.533   2.993   5.359  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.290   2.694   6.581  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.931   2.689   7.194  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.626   1.327   7.684  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.609   0.632   7.303  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.417   1.088   6.317  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.761   1.051   7.004  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.713   0.297   6.515  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.636  -0.555   5.324  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.852  -1.991   5.651  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.827  -2.731   5.189  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.826  -2.185   4.291  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.770  -2.873   2.912  1.00  0.00           C  
HETATM   19  C19 UNL     1      -5.843  -2.307   2.030  1.00  0.00           C  
HETATM   20  C20 UNL     1      -5.864  -2.752   0.647  1.00  0.00           C  
HETATM   21  O1  UNL     1      -6.869  -2.518  -0.092  1.00  0.00           O  
HETATM   22  O2  UNL     1      -4.838  -3.439  -0.005  1.00  0.00           O  
HETATM   23  C21 UNL     1      -4.865  -3.816  -1.334  1.00  0.00           C  
HETATM   24  C22 UNL     1      -4.658  -5.103  -1.888  1.00  0.00           C  
HETATM   25  O3  UNL     1      -3.587  -5.918  -1.827  1.00  0.00           O  
HETATM   26  C23 UNL     1      -2.406  -5.385  -2.239  1.00  0.00           C  
HETATM   27  C24 UNL     1      -1.222  -6.343  -2.376  1.00  0.00           C  
HETATM   28  C25 UNL     1      -0.004  -5.468  -2.787  1.00  0.00           C  
HETATM   29  C26 UNL     1      -0.217  -4.777  -4.087  1.00  0.00           C  
HETATM   30  C27 UNL     1       0.927  -3.783  -4.338  1.00  0.00           C  
HETATM   31  C28 UNL     1       0.692  -3.064  -5.651  1.00  0.00           C  
HETATM   32  C29 UNL     1       1.719  -1.934  -5.830  1.00  0.00           C  
HETATM   33  C30 UNL     1       1.455  -1.255  -7.120  1.00  0.00           C  
HETATM   34  C31 UNL     1       2.315  -0.050  -7.421  1.00  0.00           C  
HETATM   35  C32 UNL     1       2.017   0.976  -6.383  1.00  0.00           C  
HETATM   36  C33 UNL     1       2.780   2.278  -6.525  1.00  0.00           C  
HETATM   37  C34 UNL     1       2.283   3.171  -5.396  1.00  0.00           C  
HETATM   38  C35 UNL     1       2.904   4.524  -5.354  1.00  0.00           C  
HETATM   39  C36 UNL     1       2.235   5.259  -4.180  1.00  0.00           C  
HETATM   40  C37 UNL     1       2.783   6.653  -4.083  1.00  0.00           C  
HETATM   41  C38 UNL     1       2.156   7.434  -2.946  1.00  0.00           C  
HETATM   42  C39 UNL     1       2.789   8.830  -2.980  1.00  0.00           C  
HETATM   43  C40 UNL     1       2.264   9.726  -1.911  1.00  0.00           C  
HETATM   44  C41 UNL     1      -4.118  -2.619  -2.031  1.00  0.00           C  
HETATM   45  O4  UNL     1      -2.948  -2.372  -1.400  1.00  0.00           O  
HETATM   46  P1  UNL     1      -1.949  -1.188  -1.965  1.00  0.00           P  
HETATM   47  O5  UNL     1      -2.663   0.138  -2.024  1.00  0.00           O  
HETATM   48  O6  UNL     1      -1.489  -1.558  -3.545  1.00  0.00           O1-
HETATM   49  O7  UNL     1      -0.585  -1.134  -0.984  1.00  0.00           O  
HETATM   50  C42 UNL     1      -0.798  -0.615   0.257  1.00  0.00           C  
HETATM   51  C43 UNL     1       0.471  -0.615   1.043  1.00  0.00           C  
HETATM   52  N1  UNL     1       1.092  -1.866   1.274  1.00  0.00           N1+
HETATM   53  C44 UNL     1       2.273  -1.615   2.125  1.00  0.00           C  
HETATM   54  C45 UNL     1       0.278  -2.822   1.986  1.00  0.00           C  
HETATM   55  C46 UNL     1       1.611  -2.514   0.089  1.00  0.00           C  
HETATM   56  H1  UNL     1       1.274   5.072   0.889  1.00  0.00           H  
HETATM   57  H2  UNL     1       2.611   4.988  -0.351  1.00  0.00           H  
HETATM   58  H3  UNL     1       1.740   3.484   0.037  1.00  0.00           H  
HETATM   59  H4  UNL     1       4.060   3.958   0.999  1.00  0.00           H  
HETATM   60  H5  UNL     1       3.083   4.831   2.287  1.00  0.00           H  
HETATM   61  H6  UNL     1       2.852   1.900   1.245  1.00  0.00           H  
HETATM   62  H7  UNL     1       2.342   1.362   3.558  1.00  0.00           H  
HETATM   63  H8  UNL     1       2.751   4.404   4.053  1.00  0.00           H  
HETATM   64  H9  UNL     1       1.469   3.474   4.802  1.00  0.00           H  
HETATM   65  H10 UNL     1       4.551   2.990   4.920  1.00  0.00           H  
HETATM   66  H11 UNL     1       4.166   2.425   7.209  1.00  0.00           H  
HETATM   67  H12 UNL     1       2.101   3.289   8.172  1.00  0.00           H  
HETATM   68  H13 UNL     1       1.170   3.240   6.692  1.00  0.00           H  
HETATM   69  H14 UNL     1       2.332   0.905   8.417  1.00  0.00           H  
HETATM   70  H15 UNL     1       0.457  -0.370   7.712  1.00  0.00           H  
HETATM   71  H16 UNL     1      -0.243   2.170   6.131  1.00  0.00           H  
HETATM   72  H17 UNL     1      -0.351   0.595   5.373  1.00  0.00           H  
HETATM   73  H18 UNL     1      -1.894   1.676   7.903  1.00  0.00           H  
HETATM   74  H19 UNL     1      -3.677   0.297   7.052  1.00  0.00           H  
HETATM   75  H20 UNL     1      -1.647  -0.458   4.838  1.00  0.00           H  
HETATM   76  H21 UNL     1      -3.354  -0.190   4.531  1.00  0.00           H  
HETATM   77  H22 UNL     1      -2.125  -2.428   6.330  1.00  0.00           H  
HETATM   78  H23 UNL     1      -3.908  -3.781   5.478  1.00  0.00           H  
HETATM   79  H24 UNL     1      -4.937  -1.113   4.225  1.00  0.00           H  
HETATM   80  H25 UNL     1      -5.856  -2.524   4.694  1.00  0.00           H  
HETATM   81  H26 UNL     1      -4.917  -3.957   3.153  1.00  0.00           H  
HETATM   82  H27 UNL     1      -3.794  -2.785   2.434  1.00  0.00           H  
HETATM   83  H28 UNL     1      -6.825  -2.635   2.488  1.00  0.00           H  
HETATM   84  H29 UNL     1      -5.840  -1.216   2.192  1.00  0.00           H  
HETATM   85  H30 UNL     1      -5.953  -3.527  -1.745  1.00  0.00           H  
HETATM   86  H31 UNL     1      -5.544  -5.777  -1.542  1.00  0.00           H  
HETATM   87  H32 UNL     1      -4.925  -5.053  -3.011  1.00  0.00           H  
HETATM   88  H33 UNL     1      -2.585  -4.883  -3.201  1.00  0.00           H  
HETATM   89  H34 UNL     1      -1.990  -4.649  -1.468  1.00  0.00           H  
HETATM   90  H35 UNL     1      -1.350  -7.055  -3.209  1.00  0.00           H  
HETATM   91  H36 UNL     1      -0.977  -6.764  -1.404  1.00  0.00           H  
HETATM   92  H37 UNL     1       0.039  -4.693  -1.997  1.00  0.00           H  
HETATM   93  H38 UNL     1       0.910  -6.060  -2.780  1.00  0.00           H  
HETATM   94  H39 UNL     1      -1.130  -4.168  -4.176  1.00  0.00           H  
HETATM   95  H40 UNL     1      -0.178  -5.482  -4.950  1.00  0.00           H  
HETATM   96  H41 UNL     1       1.835  -4.408  -4.490  1.00  0.00           H  
HETATM   97  H42 UNL     1       1.065  -3.084  -3.509  1.00  0.00           H  
HETATM   98  H43 UNL     1       0.834  -3.746  -6.511  1.00  0.00           H  
HETATM   99  H44 UNL     1      -0.316  -2.666  -5.728  1.00  0.00           H  
HETATM  100  H45 UNL     1       2.755  -2.360  -5.871  1.00  0.00           H  
HETATM  101  H46 UNL     1       1.683  -1.240  -4.993  1.00  0.00           H  
HETATM  102  H47 UNL     1       0.396  -0.854  -7.061  1.00  0.00           H  
HETATM  103  H48 UNL     1       1.481  -1.952  -7.992  1.00  0.00           H  
HETATM  104  H49 UNL     1       2.022   0.381  -8.424  1.00  0.00           H  
HETATM  105  H50 UNL     1       3.385  -0.284  -7.531  1.00  0.00           H  
HETATM  106  H51 UNL     1       2.202   0.606  -5.355  1.00  0.00           H  
HETATM  107  H52 UNL     1       0.911   1.168  -6.430  1.00  0.00           H  
HETATM  108  H53 UNL     1       2.549   2.703  -7.500  1.00  0.00           H  
HETATM  109  H54 UNL     1       3.855   2.063  -6.382  1.00  0.00           H  
HETATM  110  H55 UNL     1       1.177   3.316  -5.478  1.00  0.00           H  
HETATM  111  H56 UNL     1       2.459   2.678  -4.420  1.00  0.00           H  
HETATM  112  H57 UNL     1       2.803   5.134  -6.251  1.00  0.00           H  
HETATM  113  H58 UNL     1       3.988   4.508  -5.092  1.00  0.00           H  
HETATM  114  H59 UNL     1       1.151   5.250  -4.442  1.00  0.00           H  
HETATM  115  H60 UNL     1       2.366   4.670  -3.270  1.00  0.00           H  
HETATM  116  H61 UNL     1       3.863   6.642  -3.942  1.00  0.00           H  
HETATM  117  H62 UNL     1       2.530   7.210  -5.024  1.00  0.00           H  
HETATM  118  H63 UNL     1       2.338   6.940  -1.976  1.00  0.00           H  
HETATM  119  H64 UNL     1       1.072   7.592  -3.117  1.00  0.00           H  
HETATM  120  H65 UNL     1       2.572   9.289  -3.970  1.00  0.00           H  
HETATM  121  H66 UNL     1       3.866   8.696  -2.870  1.00  0.00           H  
HETATM  122  H67 UNL     1       3.080  10.427  -1.625  1.00  0.00           H  
HETATM  123  H68 UNL     1       2.012   9.168  -0.961  1.00  0.00           H  
HETATM  124  H69 UNL     1       1.418  10.346  -2.239  1.00  0.00           H  
HETATM  125  H70 UNL     1      -4.812  -1.773  -1.989  1.00  0.00           H  
HETATM  126  H71 UNL     1      -3.919  -2.903  -3.083  1.00  0.00           H  
HETATM  127  H72 UNL     1      -1.561  -1.232   0.775  1.00  0.00           H  
HETATM  128  H73 UNL     1      -1.132   0.434   0.124  1.00  0.00           H  
HETATM  129  H74 UNL     1       1.238   0.018   0.503  1.00  0.00           H  
HETATM  130  H75 UNL     1       0.330  -0.100   2.018  1.00  0.00           H  
HETATM  131  H76 UNL     1       1.960  -0.848   2.828  1.00  0.00           H  
HETATM  132  H77 UNL     1       3.148  -1.415   1.512  1.00  0.00           H  
HETATM  133  H78 UNL     1       2.461  -2.549   2.711  1.00  0.00           H  
HETATM  134  H79 UNL     1      -0.492  -3.187   1.306  1.00  0.00           H  
HETATM  135  H80 UNL     1       0.947  -3.695   2.219  1.00  0.00           H  
HETATM  136  H81 UNL     1      -0.073  -2.469   2.973  1.00  0.00           H  
HETATM  137  H82 UNL     1       0.847  -3.177  -0.376  1.00  0.00           H  
HETATM  138  H83 UNL     1       2.486  -3.181   0.328  1.00  0.00           H  
HETATM  139  H84 UNL     1       1.974  -1.772  -0.658  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3   59   60
CONECT    3    4    4   61
CONECT    4    5   62
CONECT    5    6   63   64
CONECT    6    7    7   65
CONECT    7    8   66
CONECT    8    9   67   68
CONECT    9   10   10   69
CONECT   10   11   70
CONECT   11   12   71   72
CONECT   12   13   13   73
CONECT   13   14   74
CONECT   14   15   75   76
CONECT   15   16   16   77
CONECT   16   17   78
CONECT   17   18   79   80
CONECT   18   19   81   82
CONECT   19   20   83   84
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   44   85
CONECT   24   25   86   87
CONECT   25   26
CONECT   26   27   88   89
CONECT   27   28   90   91
CONECT   28   29   92   93
CONECT   29   30   94   95
CONECT   30   31   96   97
CONECT   31   32   98   99
CONECT   32   33  100  101
CONECT   33   34  102  103
CONECT   34   35  104  105
CONECT   35   36  106  107
CONECT   36   37  108  109
CONECT   37   38  110  111
CONECT   38   39  112  113
CONECT   39   40  114  115
CONECT   40   41  116  117
CONECT   41   42  118  119
CONECT   42   43  120  121
CONECT   43  122  123  124
CONECT   44   45  125  126
CONECT   45   46
CONECT   46   47   47   48   49
CONECT   49   50
CONECT   50   51  127  128
CONECT   51   52  129  130
CONECT   52   53   54   55
CONECT   53  131  132  133
CONECT   54  134  135  136
CONECT   55  137  138  139
END

HMDB0304642
     RDKit          3D
Alanine-betaxanthin
139138  0  0  0  0  0  0  0  0999 V2000
    2.0738    4.4438    0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0941    4.0341    1.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107    2.6662    2.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412    2.4014    3.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784    3.3839    4.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5329    2.9933    5.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2904    2.6938    6.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306    2.6889    7.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255    1.3274    7.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090    0.6324    7.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171    1.0881    6.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610    1.0514    7.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7128    0.2972    6.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363   -0.5552    5.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8521   -1.9913    5.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8274   -2.7306    5.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8261   -2.1854    4.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7704   -2.8734    2.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8429   -2.3069    2.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8635   -2.7515    0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8691   -2.5175   -0.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  48  -1  52   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₆H₈₄NO₇P

Average Molecular Weight

794.152

Monoisotopic Molecular Weight

793.598541047

IUPAC Name

(2-{[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-3-(octadecyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-3-(octadecyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

[H][C@@](COCCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

InChI Identifier

InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25,27,31,33,45H,6-7,9,11-13,15,17-19,21,23-24,26,28-30,32,34-44H2,1-5H3/b10-8-,16-14-,22-20-,27-25-,33-31-/t45-/m1/s1

InChI Key

ISUWUEZOULAQMD-WQDQUKPRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-alkyl,2-acylglycero-3-phosphocholines. These are glycerophosphocholines that carry exactly one acyl chain attached to the glycerol moiety through an ester linkage at the O2-position, and one alkyl chain attached through an ether linkage at the O1-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

1-alkyl,2-acylglycero-3-phosphocholines

Alternative Parents

Substituents

1-alkyl,2-acylglycero-3-phosphocholine
Phosphocholine
Choline
Fatty acid ester
Dialkyl phosphate
Glycerol ether
Organic phosphoric acid derivative
Fatty acyl
Phosphoric acid ester
Alkyl phosphate
Tetraalkylammonium salt
Quaternary ammonium salt
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Carbonyl group
Amine
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic salt
Organic cation
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

1-alkyl,2-acylglycerophosphocholines (LMGP01020104 )

Ontology

Not Available

Exogenous (HMDB: HMDB0304642)

Food

Vegetable

Leaf vegetable

Swiss chard (FooDB: FOOD00237)

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	6.35	ALOGPS
logP	9.35	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	94.12 Å²	ChemAxon
Rotatable Bond Count	41	ChemAxon
Refractivity	249.3 m³·mol⁻¹	ChemAxon
Polarizability	96.73 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]+	292.38	32859911
AllCCS	[M+H-H2O]+	292.218	32859911
AllCCS	[M+Na]+	292.535	32859911
AllCCS	[M+NH4]+	292.504	32859911
AllCCS	[M-H]-	281.907	32859911
AllCCS	[M+Na-2H]-	287.107	32859911
AllCCS	[M+HCOO]-	292.81	32859911
DeepCCS	[M+H]+	274.212	30932474
DeepCCS	[M-H]-	272.387	30932474
DeepCCS	[M-2H]-	305.628	30932474
DeepCCS	[M+Na]+	279.825	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	41.8927 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.92 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	5866.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	569.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	408.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	348.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1301.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	2176.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1351.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	278.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	4481.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1264.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	3738.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1421.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	881.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	258.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	565.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	12.1 seconds	40023050

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 - Alanine-betaxanthin 10V, Negative-QTOF	splash10-004i-0000000090-cdad73e7de1ad9fcdafd	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanine-betaxanthin 20V, Negative-QTOF	splash10-004i-0000000090-cdad73e7de1ad9fcdafd	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanine-betaxanthin 40V, Negative-QTOF	splash10-0vk9-0006300910-a30407d076b2bf15ffcb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanine-betaxanthin 10V, Positive-QTOF	splash10-0006-0000000900-f292162a8fb8cf3b779b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanine-betaxanthin 20V, Positive-QTOF	splash10-0006-0000000900-f292162a8fb8cf3b779b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanine-betaxanthin 40V, Positive-QTOF	splash10-000x-1900141700-939cea6cd1787c75dc88	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

24822899

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24779335

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 Alanine-betaxanthin (HMDB0304642)

MOL for HMDB0304642 (Alanine-betaxanthin)

3D MOL for HMDB0304642 (Alanine-betaxanthin)

3D SDF for HMDB0304642 (Alanine-betaxanthin)

3D-SDF for HMDB0304642 (Alanine-betaxanthin)

PDB for HMDB0304642 (Alanine-betaxanthin)

3D PDB for HMDB0304642 (Alanine-betaxanthin)

SMILES for HMDB0304642 (Alanine-betaxanthin)

INCHI for HMDB0304642 (Alanine-betaxanthin)

Structure for HMDB0304642 (Alanine-betaxanthin)

3D Structure for HMDB0304642 (Alanine-betaxanthin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra