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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 11:24:51 UTC

Update Date

2021-09-24 11:24:51 UTC

HMDB ID

HMDB0304652

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Carotene-zeta

Description

trimethyl(2-{[(2R)-2-[(9Z)-octadeca-9,12-dienoyloxy]-3-(tetradecyloxy)propyl phosphonato]oxy}ethyl)azanium 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. Based on a literature review very few articles have been published on trimethyl(2-{[(2R)-2-[(9Z)-octadeca-9,12-dienoyloxy]-3-(tetradecyloxy)propyl phosphonato]oxy}ethyl)azanium.

Structure

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

PC(O-14:0/18:2(9Z,12Z))
  Mrv1652312191801132D          

 50 49  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
   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
    9.3330  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6188  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9047  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0796  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6514  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9373  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2231  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5090  -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 32  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
 32 33  2  0  0  0  0
 32 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
 37 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  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END

HMDB0304652
     RDKit          3D
Carotene-zeta
127126  0  0  0  0  0  0  0  0999 V2000
   15.3874    4.0458    0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1523    3.9985   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9888    3.6800    0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7589    3.6320   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4952    3.3250    0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6062    2.0283    1.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8551    0.9731    1.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6181    0.7383    0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0729    1.8456   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8357    1.9484   -1.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1084    0.8447   -2.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8122    0.5188   -3.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931    0.0896   -2.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0005   -1.1874   -1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1186   -1.6490   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6746   -1.8550   -0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956   -0.6261   -0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072   -0.8892   -0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887   -1.3131   -2.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719   -0.6698    0.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8717   -0.9306   -0.0758 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5447    0.3688    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221    0.5419    0.0947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093    0.2085    0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1811    0.7599    0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0934    2.2526    0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7674    2.9672    1.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5841    2.8370    2.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9943    3.2334    2.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9749    2.5417    1.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3342    3.1802    2.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3952    2.5206    1.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1343    2.6589   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3073    1.9906   -0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0424    2.1188   -2.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9259    3.5436   -2.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1656    4.3365   -2.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075   -2.0736    0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4627   -2.5547    0.6671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8881   -3.8405    1.6391 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.4077   -4.0446    1.6521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4156   -3.5707    3.2377 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.1991   -5.2915    1.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9224   -6.3950    1.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3227   -7.6896    1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2699   -7.8053   -0.3155 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.7187   -9.1246   -0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3593   -6.8317   -0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -7.7120   -0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1343    4.7593    1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2493    4.4500    0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5744    3.0448    1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9827    4.9673   -0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2904    3.2022   -0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1535    2.7376    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8948    4.4949    1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6290    4.5914   -0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8673    2.7996   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6883    3.5167    0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5555    4.1236    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5276    1.9451    2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2311    0.0921    1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8251   -0.1693   -0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8340    0.3723    1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7437    2.7393    0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4161    2.8988   -1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7727    1.2749   -3.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6260   -0.0141   -2.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4675    1.3952   -3.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0306   -0.2945   -3.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467   -0.0981   -2.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100    0.8639   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0489   -1.1256   -1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546   -2.0349   -2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5768   -2.6224   -0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358   -0.9755    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2959   -2.2545    0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153   -2.6964   -1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164   -0.0128   -1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854    0.0558    0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762   -1.2817   -1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007    1.0907   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0383    0.9109    1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7408    0.7159    1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0608   -0.8349    1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9833    0.3918    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2960    0.3506   -0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1612    2.4139   -0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8896    2.6530   -0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6887    2.7304    1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6744    4.0914    1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0662    3.4761    3.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5109    1.8122    3.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1325    4.3387    2.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3967    3.1086    3.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1010    1.4602    2.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8014    2.8038    0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5016    2.9420    3.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2502    4.2657    2.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4670    1.4204    1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4112    2.9036    1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0045    3.7088   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1941    2.0997   -0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2077    2.5060   -0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2566    0.9263   -0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9217    1.6805   -2.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1092    1.5774   -2.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0064    4.0404   -2.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7817    3.4999   -3.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0421    3.6700   -2.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1706    5.2157   -3.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2784    4.7253   -1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -2.9093    0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
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 35 36  1  0
 36 37  1  0
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 32100  1  0
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 33102  1  0
 33103  1  0
 34104  1  0
 34105  1  0
 35106  1  0
 35107  1  0
 36108  1  0
 36109  1  0
 37110  1  0
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 38114  1  0
 44115  1  0
 44116  1  0
 45117  1  0
 45118  1  0
 47119  1  0
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 47121  1  0
 48122  1  0
 48123  1  0
 48124  1  0
 49125  1  0
 49126  1  0
 49127  1  0
M  CHG  2  42  -1  46   1
M  END

PC(O-14:0/18:2(9Z,12Z))
  Mrv1652312191801132D          

 50 49  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
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   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
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   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
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   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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   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
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    8.0334  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6514  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9373  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2231  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5090  -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 32  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
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 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
 19 20  1  0  0  0  0
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 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
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 32 33  2  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 44 45  2  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
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
HMDB0304652

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H78NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-40(42)48-39(38-47-49(43,44)46-36-34-41(3,4)5)37-45-35-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,39H,6-13,15,17-19,22-38H2,1-5H3/b16-14-,21-20-/t39-/m1/s1

> <INCHI_KEY>
IWGRIIUADPXTSC-UESLNCBNSA-N

> <FORMULA>
C40H78NO7P

> <MOLECULAR_WEIGHT>
716.0236

> <EXACT_MASS>
715.551590367

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
88.83657409612675

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(tetradecyloxy)propyl phosphono]oxy}ethyl)azanium

> <ALOGPS_LOGP>
5.53

> <JCHEM_LOGP>
7.770748661861589

> <ALOGPS_LOGS>
-7.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550607479245658

> <JCHEM_PKA_STRONGEST_BASIC>
-4.141001335677688

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
218.34370000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(tetradecyloxy)propyl phosphono]oxy}ethyl)azanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304652
     RDKit          3D
Carotene-zeta
127126  0  0  0  0  0  0  0  0999 V2000
   15.3874    4.0458    0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1523    3.9985   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9888    3.6800    0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7589    3.6320   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4952    3.3250    0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6062    2.0283    1.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8551    0.9731    1.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6181    0.7383    0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0729    1.8456   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8357    1.9484   -1.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1084    0.8447   -2.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8122    0.5188   -3.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931    0.0896   -2.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0005   -1.1874   -1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1186   -1.6490   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6746   -1.8550   -0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956   -0.6261   -0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072   -0.8892   -0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887   -1.3131   -2.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719   -0.6698    0.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8717   -0.9306   -0.0758 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5447    0.3688    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221    0.5419    0.0947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093    0.2085    0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1811    0.7599    0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0934    2.2526    0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7674    2.9672    1.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5841    2.8370    2.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9943    3.2334    2.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9749    2.5417    1.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3342    3.1802    2.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3952    2.5206    1.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1343    2.6589   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3073    1.9906   -0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0424    2.1188   -2.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9259    3.5436   -2.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1656    4.3365   -2.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075   -2.0736    0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4627   -2.5547    0.6671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8881   -3.8405    1.6391 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.4077   -4.0446    1.6521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4156   -3.5707    3.2377 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.1991   -5.2915    1.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9224   -6.3950    1.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3227   -7.6896    1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2699   -7.8053   -0.3155 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.7187   -9.1246   -0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3593   -6.8317   -0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -7.7120   -0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1343    4.7593    1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2493    4.4500    0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5744    3.0448    1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9827    4.9673   -0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2904    3.2022   -0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1535    2.7376    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8948    4.4949    1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6290    4.5914   -0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8673    2.7996   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6883    3.5167    0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5555    4.1236    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5276    1.9451    2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2311    0.0921    1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8251   -0.1693   -0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8340    0.3723    1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7437    2.7393    0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4161    2.8988   -1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7727    1.2749   -3.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6260   -0.0141   -2.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4675    1.3952   -3.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0306   -0.2945   -3.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467   -0.0981   -2.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100    0.8639   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0489   -1.1256   -1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546   -2.0349   -2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5768   -2.6224   -0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358   -0.9755    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2959   -2.2545    0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153   -2.6964   -1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164   -0.0128   -1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854    0.0558    0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762   -1.2817   -1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007    1.0907   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0383    0.9109    1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7408    0.7159    1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0608   -0.8349    1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9833    0.3918    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2960    0.3506   -0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1612    2.4139   -0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8896    2.6530   -0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6887    2.7304    1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6744    4.0914    1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0662    3.4761    3.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5109    1.8122    3.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1325    4.3387    2.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3967    3.1086    3.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1010    1.4602    2.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8014    2.8038    0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5016    2.9420    3.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2502    4.2657    2.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4670    1.4204    1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4112    2.9036    1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0045    3.7088   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1941    2.0997   -0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2077    2.5060   -0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2566    0.9263   -0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9217    1.6805   -2.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1092    1.5774   -2.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0064    4.0404   -2.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7817    3.4999   -3.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0421    3.6700   -2.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1706    5.2157   -3.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2784    4.7253   -1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -2.9093    0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631   -1.8157    1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9447   -6.3079    1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122   -6.3650    2.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249   -7.8861    1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0144   -8.5110    1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269   -9.2171   -0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6725   -9.2793   -1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3759   -9.9272   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272   -5.9222   -1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285   -7.2690   -1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5547   -6.5880   -0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4138   -7.7329   -0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7388   -8.5788   -1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6100   -6.8045   -1.5905 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  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  2  0
 18 20  1  0
 20 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  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 21 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 40 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 46 49  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  3 55  1  0
  3 56  1  0
  4 57  1  0
  4 58  1  0
  5 59  1  0
  5 60  1  0
  6 61  1  0
  7 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
 10 66  1  0
 11 67  1  0
 11 68  1  0
 12 69  1  0
 12 70  1  0
 13 71  1  0
 13 72  1  0
 14 73  1  0
 14 74  1  0
 15 75  1  0
 15 76  1  0
 16 77  1  0
 16 78  1  0
 17 79  1  0
 17 80  1  0
 21 81  1  6
 22 82  1  0
 22 83  1  0
 24 84  1  0
 24 85  1  0
 25 86  1  0
 25 87  1  0
 26 88  1  0
 26 89  1  0
 27 90  1  0
 27 91  1  0
 28 92  1  0
 28 93  1  0
 29 94  1  0
 29 95  1  0
 30 96  1  0
 30 97  1  0
 31 98  1  0
 31 99  1  0
 32100  1  0
 32101  1  0
 33102  1  0
 33103  1  0
 34104  1  0
 34105  1  0
 35106  1  0
 35107  1  0
 36108  1  0
 36109  1  0
 37110  1  0
 37111  1  0
 37112  1  0
 38113  1  0
 38114  1  0
 44115  1  0
 44116  1  0
 45117  1  0
 45118  1  0
 47119  1  0
 47120  1  0
 47121  1  0
 48122  1  0
 48123  1  0
 48124  1  0
 49125  1  0
 49126  1  0
 49127  1  0
M  CHG  2  42  -1  46   1
M  END

HEADER    PROTEIN                                 19-DEC-18   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PC(O-14:0/18:2(9Z,12Z))                           
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  C   UNK     0      25.660 -19.783   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.327 -19.012   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.994 -19.783   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.661 -19.012   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.328 -19.783   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.995 -19.012   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.662 -19.783   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.329 -19.012   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.996 -19.783   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.663 -19.012   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.330 -19.783   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.997 -19.012   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.663 -19.783   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      29.626 -22.071   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      29.626 -23.511   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      28.293 -21.300   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      26.960 -22.071   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.627 -21.300   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.294 -22.071   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.961 -21.300   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.628 -22.071   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.295 -21.300   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.962 -22.071   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.422 -22.071   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.088 -21.300   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.755 -22.071   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.215 -22.071   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.882 -21.300   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.549 -22.071   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.216 -21.300   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.883 -22.071   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.550 -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   32                                                       
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                                                            
CONECT   32    6   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   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                                                            
MASTER        0    0    0    0    0    0    0    0   50    0   98    0
END

COMPND    HMDB0304652
HETATM    1  C1  UNL     1      15.387   4.046   0.669  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.152   3.998  -0.225  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.989   3.680   0.706  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.759   3.632  -0.133  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.495   3.325   0.712  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.606   2.028   1.356  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.855   0.973   1.303  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.618   0.738   0.569  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.073   1.846  -0.180  1.00  0.00           C  
HETATM   10  C10 UNL     1       7.836   1.948  -1.468  1.00  0.00           C  
HETATM   11  C11 UNL     1       8.108   0.845  -2.414  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.812   0.519  -3.147  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.693   0.090  -2.205  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.000  -1.187  -1.525  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.119  -1.649  -0.459  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.675  -1.855  -0.617  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.896  -0.626  -0.878  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.407  -0.889  -0.975  1.00  0.00           C  
HETATM   19  O1  UNL     1       0.989  -1.313  -2.058  1.00  0.00           O  
HETATM   20  O2  UNL     1       0.572  -0.670   0.073  1.00  0.00           O  
HETATM   21  C19 UNL     1      -0.872  -0.931  -0.076  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.545   0.369   0.118  1.00  0.00           C  
HETATM   23  O3  UNL     1      -2.822   0.542   0.095  1.00  0.00           O  
HETATM   24  C21 UNL     1      -3.809   0.209   0.892  1.00  0.00           C  
HETATM   25  C22 UNL     1      -5.181   0.760   0.385  1.00  0.00           C  
HETATM   26  C23 UNL     1      -5.093   2.253   0.294  1.00  0.00           C  
HETATM   27  C24 UNL     1      -4.767   2.967   1.539  1.00  0.00           C  
HETATM   28  C25 UNL     1      -5.584   2.837   2.741  1.00  0.00           C  
HETATM   29  C26 UNL     1      -6.994   3.233   2.777  1.00  0.00           C  
HETATM   30  C27 UNL     1      -7.975   2.542   1.894  1.00  0.00           C  
HETATM   31  C28 UNL     1      -9.334   3.180   2.211  1.00  0.00           C  
HETATM   32  C29 UNL     1     -10.395   2.521   1.414  1.00  0.00           C  
HETATM   33  C30 UNL     1     -10.134   2.659  -0.061  1.00  0.00           C  
HETATM   34  C31 UNL     1     -11.307   1.991  -0.778  1.00  0.00           C  
HETATM   35  C32 UNL     1     -11.042   2.119  -2.256  1.00  0.00           C  
HETATM   36  C33 UNL     1     -10.926   3.544  -2.714  1.00  0.00           C  
HETATM   37  C34 UNL     1     -12.166   4.336  -2.455  1.00  0.00           C  
HETATM   38  C35 UNL     1      -1.207  -2.074   0.823  1.00  0.00           C  
HETATM   39  O4  UNL     1      -2.463  -2.555   0.667  1.00  0.00           O  
HETATM   40  P1  UNL     1      -2.888  -3.841   1.639  1.00  0.00           P  
HETATM   41  O5  UNL     1      -4.408  -4.045   1.652  1.00  0.00           O  
HETATM   42  O6  UNL     1      -2.416  -3.571   3.238  1.00  0.00           O1-
HETATM   43  O7  UNL     1      -2.199  -5.292   1.127  1.00  0.00           O  
HETATM   44  C36 UNL     1      -2.922  -6.395   1.579  1.00  0.00           C  
HETATM   45  C37 UNL     1      -2.323  -7.690   1.119  1.00  0.00           C  
HETATM   46  N1  UNL     1      -2.270  -7.805  -0.315  1.00  0.00           N1+
HETATM   47  C38 UNL     1      -1.719  -9.125  -0.613  1.00  0.00           C  
HETATM   48  C39 UNL     1      -1.359  -6.832  -0.863  1.00  0.00           C  
HETATM   49  C40 UNL     1      -3.572  -7.712  -0.931  1.00  0.00           C  
HETATM   50  H1  UNL     1      15.134   4.759   1.488  1.00  0.00           H  
HETATM   51  H2  UNL     1      16.249   4.450   0.116  1.00  0.00           H  
HETATM   52  H3  UNL     1      15.574   3.045   1.084  1.00  0.00           H  
HETATM   53  H4  UNL     1      13.983   4.967  -0.712  1.00  0.00           H  
HETATM   54  H5  UNL     1      14.290   3.202  -0.972  1.00  0.00           H  
HETATM   55  H6  UNL     1      13.153   2.738   1.233  1.00  0.00           H  
HETATM   56  H7  UNL     1      12.895   4.495   1.457  1.00  0.00           H  
HETATM   57  H8  UNL     1      11.629   4.591  -0.652  1.00  0.00           H  
HETATM   58  H9  UNL     1      11.867   2.800  -0.855  1.00  0.00           H  
HETATM   59  H10 UNL     1       9.688   3.517   0.025  1.00  0.00           H  
HETATM   60  H11 UNL     1      10.556   4.124   1.521  1.00  0.00           H  
HETATM   61  H12 UNL     1      11.528   1.945   2.038  1.00  0.00           H  
HETATM   62  H13 UNL     1      10.231   0.092   1.935  1.00  0.00           H  
HETATM   63  H14 UNL     1       8.825  -0.169  -0.077  1.00  0.00           H  
HETATM   64  H15 UNL     1       7.834   0.372   1.314  1.00  0.00           H  
HETATM   65  H16 UNL     1       7.744   2.739   0.422  1.00  0.00           H  
HETATM   66  H17 UNL     1       7.416   2.899  -1.860  1.00  0.00           H  
HETATM   67  H18 UNL     1       8.773   1.275  -3.221  1.00  0.00           H  
HETATM   68  H19 UNL     1       8.626  -0.014  -2.030  1.00  0.00           H  
HETATM   69  H20 UNL     1       6.468   1.395  -3.695  1.00  0.00           H  
HETATM   70  H21 UNL     1       7.031  -0.294  -3.867  1.00  0.00           H  
HETATM   71  H22 UNL     1       4.847  -0.098  -2.967  1.00  0.00           H  
HETATM   72  H23 UNL     1       5.410   0.864  -1.484  1.00  0.00           H  
HETATM   73  H24 UNL     1       7.049  -1.126  -1.123  1.00  0.00           H  
HETATM   74  H25 UNL     1       6.055  -2.035  -2.293  1.00  0.00           H  
HETATM   75  H26 UNL     1       5.577  -2.622  -0.023  1.00  0.00           H  
HETATM   76  H27 UNL     1       5.236  -0.975   0.478  1.00  0.00           H  
HETATM   77  H28 UNL     1       3.296  -2.254   0.384  1.00  0.00           H  
HETATM   78  H29 UNL     1       3.415  -2.696  -1.312  1.00  0.00           H  
HETATM   79  H30 UNL     1       3.116  -0.013  -1.729  1.00  0.00           H  
HETATM   80  H31 UNL     1       2.985   0.056   0.031  1.00  0.00           H  
HETATM   81  H32 UNL     1      -0.976  -1.282  -1.119  1.00  0.00           H  
HETATM   82  H33 UNL     1      -1.101   1.091  -0.705  1.00  0.00           H  
HETATM   83  H34 UNL     1      -1.038   0.911   1.029  1.00  0.00           H  
HETATM   84  H35 UNL     1      -3.741   0.716   1.904  1.00  0.00           H  
HETATM   85  H36 UNL     1      -4.061  -0.835   1.121  1.00  0.00           H  
HETATM   86  H37 UNL     1      -5.983   0.392   1.018  1.00  0.00           H  
HETATM   87  H38 UNL     1      -5.296   0.351  -0.629  1.00  0.00           H  
HETATM   88  H39 UNL     1      -4.161   2.414  -0.388  1.00  0.00           H  
HETATM   89  H40 UNL     1      -5.890   2.653  -0.341  1.00  0.00           H  
HETATM   90  H41 UNL     1      -3.689   2.730   1.825  1.00  0.00           H  
HETATM   91  H42 UNL     1      -4.674   4.091   1.321  1.00  0.00           H  
HETATM   92  H43 UNL     1      -5.066   3.476   3.545  1.00  0.00           H  
HETATM   93  H44 UNL     1      -5.511   1.812   3.223  1.00  0.00           H  
HETATM   94  H45 UNL     1      -7.133   4.339   2.582  1.00  0.00           H  
HETATM   95  H46 UNL     1      -7.397   3.109   3.835  1.00  0.00           H  
HETATM   96  H47 UNL     1      -8.101   1.460   2.078  1.00  0.00           H  
HETATM   97  H48 UNL     1      -7.801   2.804   0.825  1.00  0.00           H  
HETATM   98  H49 UNL     1      -9.502   2.942   3.295  1.00  0.00           H  
HETATM   99  H50 UNL     1      -9.250   4.266   2.044  1.00  0.00           H  
HETATM  100  H51 UNL     1     -10.467   1.420   1.605  1.00  0.00           H  
HETATM  101  H52 UNL     1     -11.411   2.904   1.685  1.00  0.00           H  
HETATM  102  H53 UNL     1     -10.005   3.709  -0.305  1.00  0.00           H  
HETATM  103  H54 UNL     1      -9.194   2.100  -0.294  1.00  0.00           H  
HETATM  104  H55 UNL     1     -12.208   2.506  -0.451  1.00  0.00           H  
HETATM  105  H56 UNL     1     -11.257   0.926  -0.491  1.00  0.00           H  
HETATM  106  H57 UNL     1     -11.922   1.680  -2.772  1.00  0.00           H  
HETATM  107  H58 UNL     1     -10.109   1.577  -2.471  1.00  0.00           H  
HETATM  108  H59 UNL     1     -10.006   4.040  -2.332  1.00  0.00           H  
HETATM  109  H60 UNL     1     -10.782   3.500  -3.827  1.00  0.00           H  
HETATM  110  H61 UNL     1     -13.042   3.670  -2.654  1.00  0.00           H  
HETATM  111  H62 UNL     1     -12.171   5.216  -3.141  1.00  0.00           H  
HETATM  112  H63 UNL     1     -12.278   4.725  -1.439  1.00  0.00           H  
HETATM  113  H64 UNL     1      -0.498  -2.909   0.517  1.00  0.00           H  
HETATM  114  H65 UNL     1      -0.963  -1.816   1.892  1.00  0.00           H  
HETATM  115  H66 UNL     1      -3.945  -6.308   1.164  1.00  0.00           H  
HETATM  116  H67 UNL     1      -3.012  -6.365   2.671  1.00  0.00           H  
HETATM  117  H68 UNL     1      -1.325  -7.886   1.522  1.00  0.00           H  
HETATM  118  H69 UNL     1      -3.014  -8.511   1.461  1.00  0.00           H  
HETATM  119  H70 UNL     1      -0.727  -9.217  -0.137  1.00  0.00           H  
HETATM  120  H71 UNL     1      -1.672  -9.279  -1.727  1.00  0.00           H  
HETATM  121  H72 UNL     1      -2.376  -9.927  -0.227  1.00  0.00           H  
HETATM  122  H73 UNL     1      -1.927  -5.922  -1.130  1.00  0.00           H  
HETATM  123  H74 UNL     1      -0.828  -7.269  -1.749  1.00  0.00           H  
HETATM  124  H75 UNL     1      -0.555  -6.588  -0.121  1.00  0.00           H  
HETATM  125  H76 UNL     1      -4.414  -7.733  -0.218  1.00  0.00           H  
HETATM  126  H77 UNL     1      -3.739  -8.579  -1.626  1.00  0.00           H  
HETATM  127  H78 UNL     1      -3.610  -6.805  -1.591  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3   53   54
CONECT    3    4   55   56
CONECT    4    5   57   58
CONECT    5    6   59   60
CONECT    6    7    7   61
CONECT    7    8   62
CONECT    8    9   63   64
CONECT    9   10   10   65
CONECT   10   11   66
CONECT   11   12   67   68
CONECT   12   13   69   70
CONECT   13   14   71   72
CONECT   14   15   73   74
CONECT   15   16   75   76
CONECT   16   17   77   78
CONECT   17   18   79   80
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   38   81
CONECT   22   23   82   83
CONECT   23   24
CONECT   24   25   84   85
CONECT   25   26   86   87
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  110  111  112
CONECT   38   39  113  114
CONECT   39   40
CONECT   40   41   41   42   43
CONECT   43   44
CONECT   44   45  115  116
CONECT   45   46  117  118
CONECT   46   47   48   49
CONECT   47  119  120  121
CONECT   48  122  123  124
CONECT   49  125  126  127
END

HMDB0304652
     RDKit          3D
Carotene-zeta
127126  0  0  0  0  0  0  0  0999 V2000
   15.3874    4.0458    0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1523    3.9985   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9888    3.6800    0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7589    3.6320   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4952    3.3250    0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6062    2.0283    1.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8551    0.9731    1.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6181    0.7383    0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0729    1.8456   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8357    1.9484   -1.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1084    0.8447   -2.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8122    0.5188   -3.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931    0.0896   -2.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0005   -1.1874   -1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1186   -1.6490   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6746   -1.8550   -0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956   -0.6261   -0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072   -0.8892   -0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887   -1.3131   -2.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719   -0.6698    0.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8717   -0.9306   -0.0758 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5447    0.3688    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221    0.5419    0.0947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093    0.2085    0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1811    0.7599    0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0934    2.2526    0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7674    2.9672    1.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5841    2.8370    2.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9943    3.2334    2.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9749    2.5417    1.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3342    3.1802    2.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3952    2.5206    1.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1343    2.6589   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3073    1.9906   -0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0424    2.1188   -2.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9259    3.5436   -2.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1656    4.3365   -2.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075   -2.0736    0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4627   -2.5547    0.6671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8881   -3.8405    1.6391 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.4077   -4.0446    1.6521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4156   -3.5707    3.2377 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.1991   -5.2915    1.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9224   -6.3950    1.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3227   -7.6896    1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2699   -7.8053   -0.3155 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.7187   -9.1246   -0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3593   -6.8317   -0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -7.7120   -0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1343    4.7593    1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2493    4.4500    0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5744    3.0448    1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9827    4.9673   -0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2904    3.2022   -0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1535    2.7376    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8948    4.4949    1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6290    4.5914   -0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8673    2.7996   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6883    3.5167    0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5555    4.1236    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5276    1.9451    2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2311    0.0921    1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8251   -0.1693   -0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8340    0.3723    1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7437    2.7393    0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4161    2.8988   -1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7727    1.2749   -3.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6260   -0.0141   -2.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4675    1.3952   -3.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0306   -0.2945   -3.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467   -0.0981   -2.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100    0.8639   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0489   -1.1256   -1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546   -2.0349   -2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5768   -2.6224   -0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358   -0.9755    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2959   -2.2545    0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153   -2.6964   -1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164   -0.0128   -1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854    0.0558    0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762   -1.2817   -1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007    1.0907   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0383    0.9109    1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7408    0.7159    1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0608   -0.8349    1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9833    0.3918    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2960    0.3506   -0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1612    2.4139   -0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8896    2.6530   -0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6887    2.7304    1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.2077    2.5060   -0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2566    0.9263   -0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9217    1.6805   -2.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1092    1.5774   -2.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0064    4.0404   -2.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7817    3.4999   -3.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0421    3.6700   -2.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1706    5.2157   -3.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2784    4.7253   -1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -2.9093    0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631   -1.8157    1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9447   -6.3079    1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122   -6.3650    2.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249   -7.8861    1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0144   -8.5110    1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269   -9.2171   -0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6725   -9.2793   -1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3759   -9.9272   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272   -5.9222   -1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285   -7.2690   -1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5547   -6.5880   -0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4138   -7.7329   -0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7388   -8.5788   -1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6100   -6.8045   -1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  42  -1  46   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₀H₇₈NO₇P

Average Molecular Weight

716.0236

Monoisotopic Molecular Weight

715.551590367

IUPAC Name

trimethyl(2-{[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(tetradecyloxy)propyl phosphono]oxy}ethyl)azanium

Traditional Name

trimethyl(2-{[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(tetradecyloxy)propyl phosphono]oxy}ethyl)azanium

CAS Registry Number

Not Available

SMILES

[H][C@@](COCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

InChI Identifier

InChI=1S/C40H78NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-40(42)48-39(38-47-49(43,44)46-36-34-41(3,4)5)37-45-35-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,39H,6-13,15,17-19,22-38H2,1-5H3/b16-14-,21-20-/t39-/m1/s1

InChI Key

IWGRIIUADPXTSC-UESLNCBNSA-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 (LMGP01020017 )

Ontology

Not Available

Exogenous (HMDB: HMDB0304652)

Food

Fruit

Pome

Apple (FooDB: FOOD00105)

Berry

Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)

Citrus

Sweet orange (FooDB: FOOD00057)

Tropical fruit

Papaya (FooDB: FOOD00041)

Vegetable

Root vegetable

Carrot (FooDB: FOOD00245)

Fruit vegetable

Garden tomato (FooDB: FOOD00171)

Cereal and cereal product

Cereal

Corn (FooDB: FOOD00205)

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	5.53	ALOGPS
logP	7.77	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	38	ChemAxon
Refractivity	218.34 m³·mol⁻¹	ChemAxon
Polarizability	88.84 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]+	280.876	32859911
AllCCS	[M+H-H2O]+	280.61	32859911
AllCCS	[M+Na]+	281.152	32859911
AllCCS	[M+NH4]+	281.094	32859911
AllCCS	[M-H]-	271.665	32859911
AllCCS	[M+Na-2H]-	276.163	32859911
AllCCS	[M+HCOO]-	281.139	32859911
DeepCCS	[M+H]+	265.61	30932474
DeepCCS	[M-H]-	263.285	30932474
DeepCCS	[M-2H]-	296.17	30932474
DeepCCS	[M+Na]+	271.351	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	35.983 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.05 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	5184.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	489.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	378.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	261.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1106.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1862.6 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	1346.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	385.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3879.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1062.1 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	3397.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1176.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	783.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	311.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	459.8 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	10.4 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 - Carotene-zeta 10V, Negative-QTOF	splash10-0udi-0000000900-8835613e15e0fa490acd	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carotene-zeta 20V, Negative-QTOF	splash10-0udi-0000000900-8835613e15e0fa490acd	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carotene-zeta 40V, Negative-QTOF	splash10-0050-0071209200-cde86e781ef71ed838e1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carotene-zeta 10V, Positive-QTOF	splash10-014i-0000000900-c54b053241eaee7b35ec	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carotene-zeta 20V, Positive-QTOF	splash10-014i-0000000900-c54b053241eaee7b35ec	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carotene-zeta 40V, Positive-QTOF	splash10-00lr-1900341600-1ae92b772b1f89f50a1f	2021-10-22	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

24822841

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Carotene-zeta (HMDB0304652)

MOL for HMDB0304652 (Carotene-zeta)

3D MOL for HMDB0304652 (Carotene-zeta)

3D SDF for HMDB0304652 (Carotene-zeta)

3D-SDF for HMDB0304652 (Carotene-zeta)

PDB for HMDB0304652 (Carotene-zeta)

3D PDB for HMDB0304652 (Carotene-zeta)

SMILES for HMDB0304652 (Carotene-zeta)

INCHI for HMDB0304652 (Carotene-zeta)

Structure for HMDB0304652 (Carotene-zeta)

3D Structure for HMDB0304652 (Carotene-zeta)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra