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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 11:53:21 UTC

Update Date

2021-09-24 11:53:22 UTC

HMDB ID

HMDB0304716

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Parthenocissin A

Description

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

Structure

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

PC(8:0/21:0)
  Mrv1652312191801122D          

 48 47  0  0  1  0            999 V2000
   17.2908  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5855  -10.5973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8804  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9959  -10.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1752  -10.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5855  -11.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7012  -10.1901    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.1084  -10.8954    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.2941   -9.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4063   -9.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1115  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8167   -9.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5219  -10.1901    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.1147  -10.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1746   -9.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2272  -10.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3747  -11.1477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4607  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4607   -9.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7465  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0324  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3182  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6041  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8899  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1758  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4617  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8711  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8711  -12.5954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1570  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4428  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7287  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0145  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3004  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5863  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8721  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1580  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4439  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0156  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3014  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5873  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8731  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1590  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4449  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883  -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 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 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  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END

HMDB0304716
     RDKit          3D
Parthenocissin A
121120  0  0  0  0  0  0  0  0999 V2000
   15.3871   -2.4099   -0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3423   -1.3270   -0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0796   -2.0562   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9664   -1.0583    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3376   -0.1938    1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3344    0.8059    1.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0174    0.4375    2.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0660   -0.3545    1.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6929    0.2297    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    1.5887    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6728    2.2074   -1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7462    1.5300   -1.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442    1.2488   -1.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372    0.3857   -0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155    0.1203   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8288    1.4315   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258    1.1644    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224    0.4730   -1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866    0.2552   -1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451   -0.5878    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4228   -0.8425    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524   -1.4477    1.3668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3339   -0.4224   -0.5904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7307   -0.6199   -0.5058 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1338   -1.4689   -1.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4965   -1.7240   -1.7860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1940   -2.4014   -0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6020   -2.8066    0.2490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6387   -2.5840   -1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3831   -3.2725    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8947   -4.6665    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9948   -5.5722   -0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4710   -6.9352   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2671   -7.5268    0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7759   -8.9209    1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4563    0.6863   -0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8346    0.3867   -0.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7678    1.7698   -0.6333 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.9457    2.1084   -2.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2892    1.5816    0.0400 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.9714    3.1044    0.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7539    4.2438   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0311    5.3993    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7842    6.6345    0.4777 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.7064    7.4102    1.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2216    7.4113   -0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1830    6.3972    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2718   -1.9616   -1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6698   -2.8311    0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8919   -3.1426   -1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6767   -0.7576    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1737   -0.6577   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1690   -2.6703    0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7625   -2.7446   -0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0224   -1.6041    0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8442   -0.4328   -0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2505    0.4134    0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6242   -0.7830    2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2925    1.5700    0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8291    1.4331    2.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1903   -0.1642    3.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4782    1.3580    2.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1755   -1.4509    1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0579   -0.2511    1.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9468   -0.4465   -0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5356    0.2895   -0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    1.5797    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480    2.2687    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6567    2.3324   -1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3008    3.2679   -0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8142    2.0714   -2.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2587    0.5314   -2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8003    2.2455   -1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8670    0.8082   -2.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2450    0.8791    0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5718   -0.5773   -0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748   -0.3912   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3942   -0.4814    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425    1.9722    0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9651    2.0555   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922    0.4815    0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186    2.1120    0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0570    1.0284   -2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2434   -0.5780   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227   -0.2372   -1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377    1.2717   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4115   -1.5510    0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103   -0.1362    1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0062   -1.1484    0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5199   -2.4091   -1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7866   -0.9419   -2.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0698   -1.5743   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8025   -3.1410   -1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4581   -3.2869   -0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2547   -2.6841    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5396   -5.0251    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8789   -4.6461    0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0487   -5.7144   -1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4240   -5.1223   -1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4013   -6.7763   -0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3980   -7.6005   -1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3426   -7.6100    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1452   -6.9217    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5089   -9.2982    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7024   -9.5904    0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8056   -8.8473    1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2497    1.1183   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1759    1.4265    0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7250    4.0548    0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9280    4.3844   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0264    5.4728    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9165    5.1596    1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6911    7.8210    2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0418    8.2861    1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3473    6.7176    2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7715    7.1628   -1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1416    7.1950   -0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4018    8.4983   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6764    7.3910    0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6761    5.8040    0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2311    5.9143   -0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 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
 24 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 44 47  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  0
  6 60  1  0
  7 61  1  0
  7 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
  9 66  1  0
 10 67  1  0
 10 68  1  0
 11 69  1  0
 11 70  1  0
 12 71  1  0
 12 72  1  0
 13 73  1  0
 13 74  1  0
 14 75  1  0
 14 76  1  0
 15 77  1  0
 15 78  1  0
 16 79  1  0
 16 80  1  0
 17 81  1  0
 17 82  1  0
 18 83  1  0
 18 84  1  0
 19 85  1  0
 19 86  1  0
 20 87  1  0
 20 88  1  0
 24 89  1  1
 25 90  1  0
 25 91  1  0
 29 92  1  0
 29 93  1  0
 30 94  1  0
 30 95  1  0
 31 96  1  0
 31 97  1  0
 32 98  1  0
 32 99  1  0
 33100  1  0
 33101  1  0
 34102  1  0
 34103  1  0
 35104  1  0
 35105  1  0
 35106  1  0
 36107  1  0
 36108  1  0
 42109  1  0
 42110  1  0
 43111  1  0
 43112  1  0
 45113  1  0
 45114  1  0
 45115  1  0
 46116  1  0
 46117  1  0
 46118  1  0
 47119  1  0
 47120  1  0
 47121  1  0
M  CHG  2  40  -1  44   1
M  END

PC(8:0/21:0)
  Mrv1652312191801122D          

 48 47  0  0  1  0            999 V2000
   17.2908  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5855  -10.5973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8804  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9959  -10.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1752  -10.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5855  -11.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7012  -10.1901    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.1084  -10.8954    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.2941   -9.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4063   -9.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1115  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8167   -9.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5219  -10.1901    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.1147  -10.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1746   -9.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2272  -10.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3747  -11.1477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4607  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4607   -9.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7465  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0324  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3182  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6041  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8899  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1758  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4617  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8711  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8711  -12.5954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1570  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4428  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7287  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0145  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3004  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5863  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8721  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1580  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4439  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0156  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3014  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5873  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8731  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1590  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4449  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883  -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 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 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  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
HMDB0304716

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H74NO8P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-37(40)46-35(33-43-36(39)29-27-25-11-9-7-2)34-45-47(41,42)44-32-31-38(3,4)5/h35H,6-34H2,1-5H3/t35-/m1/s1

> <INCHI_KEY>
XZKUOSQHYOWFDI-PGUFJCEWSA-N

> <FORMULA>
C37H74NO8P

> <MOLECULAR_WEIGHT>
691.972

> <EXACT_MASS>
691.515205345

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
84.30301640852113

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.84

> <JCHEM_LOGP>
6.780090384194919

> <ALOGPS_LOGS>
-7.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169657

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
202.0621

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304716
     RDKit          3D
Parthenocissin A
121120  0  0  0  0  0  0  0  0999 V2000
   15.3871   -2.4099   -0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3423   -1.3270   -0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0796   -2.0562   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9664   -1.0583    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3376   -0.1938    1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3344    0.8059    1.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0174    0.4375    2.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0660   -0.3545    1.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6929    0.2297    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    1.5887    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6728    2.2074   -1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7462    1.5300   -1.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442    1.2488   -1.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372    0.3857   -0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155    0.1203   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8288    1.4315   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258    1.1644    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224    0.4730   -1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866    0.2552   -1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451   -0.5878    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4228   -0.8425    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524   -1.4477    1.3668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3339   -0.4224   -0.5904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7307   -0.6199   -0.5058 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1338   -1.4689   -1.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4965   -1.7240   -1.7860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1940   -2.4014   -0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6020   -2.8066    0.2490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6387   -2.5840   -1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3831   -3.2725    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8947   -4.6665    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9948   -5.5722   -0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4710   -6.9352   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2671   -7.5268    0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7759   -8.9209    1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4563    0.6863   -0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8346    0.3867   -0.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7678    1.7698   -0.6333 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.9457    2.1084   -2.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2892    1.5816    0.0400 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.9714    3.1044    0.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7539    4.2438   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0311    5.3993    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7842    6.6345    0.4777 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.7064    7.4102    1.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2216    7.4113   -0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1830    6.3972    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2718   -1.9616   -1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6698   -2.8311    0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8919   -3.1426   -1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6767   -0.7576    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1737   -0.6577   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1690   -2.6703    0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7625   -2.7446   -0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0224   -1.6041    0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8442   -0.4328   -0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2505    0.4134    0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6242   -0.7830    2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2925    1.5700    0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8291    1.4331    2.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1903   -0.1642    3.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4782    1.3580    2.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1755   -1.4509    1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0579   -0.2511    1.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9468   -0.4465   -0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5356    0.2895   -0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    1.5797    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480    2.2687    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6567    2.3324   -1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3008    3.2679   -0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8142    2.0714   -2.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2587    0.5314   -2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8003    2.2455   -1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8670    0.8082   -2.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2450    0.8791    0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5718   -0.5773   -0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748   -0.3912   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3942   -0.4814    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425    1.9722    0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9651    2.0555   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922    0.4815    0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186    2.1120    0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0570    1.0284   -2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2434   -0.5780   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227   -0.2372   -1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377    1.2717   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4115   -1.5510    0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103   -0.1362    1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0062   -1.1484    0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5199   -2.4091   -1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7866   -0.9419   -2.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0698   -1.5743   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8025   -3.1410   -1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4581   -3.2869   -0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2547   -2.6841    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5396   -5.0251    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8789   -4.6461    0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0487   -5.7144   -1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4240   -5.1223   -1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4013   -6.7763   -0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3980   -7.6005   -1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3426   -7.6100    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1452   -6.9217    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5089   -9.2982    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7024   -9.5904    0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8056   -8.8473    1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2497    1.1183   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1759    1.4265    0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7250    4.0548    0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9280    4.3844   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0264    5.4728    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9165    5.1596    1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6911    7.8210    2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0418    8.2861    1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3473    6.7176    2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7715    7.1628   -1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1416    7.1950   -0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4018    8.4983   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6764    7.3910    0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6761    5.8040    0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2311    5.9143   -0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 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
 24 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 44 47  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  0
  6 60  1  0
  7 61  1  0
  7 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
  9 66  1  0
 10 67  1  0
 10 68  1  0
 11 69  1  0
 11 70  1  0
 12 71  1  0
 12 72  1  0
 13 73  1  0
 13 74  1  0
 14 75  1  0
 14 76  1  0
 15 77  1  0
 15 78  1  0
 16 79  1  0
 16 80  1  0
 17 81  1  0
 17 82  1  0
 18 83  1  0
 18 84  1  0
 19 85  1  0
 19 86  1  0
 20 87  1  0
 20 88  1  0
 24 89  1  1
 25 90  1  0
 25 91  1  0
 29 92  1  0
 29 93  1  0
 30 94  1  0
 30 95  1  0
 31 96  1  0
 31 97  1  0
 32 98  1  0
 32 99  1  0
 33100  1  0
 33101  1  0
 34102  1  0
 34103  1  0
 35104  1  0
 35105  1  0
 35106  1  0
 36107  1  0
 36108  1  0
 42109  1  0
 42110  1  0
 43111  1  0
 43112  1  0
 45113  1  0
 45114  1  0
 45115  1  0
 46116  1  0
 46117  1  0
 46118  1  0
 47119  1  0
 47120  1  0
 47121  1  0
M  CHG  2  40  -1  44   1
M  END

HEADER    PROTEIN                                 19-DEC-18   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PC(8:0/21:0)                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-18         0                                  
HETATM    1  C   UNK     0      32.276 -19.022   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.960 -19.782   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.643 -19.022   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      33.592 -19.782   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      28.327 -19.782   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      30.960 -21.302   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      34.909 -19.022   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      35.669 -20.338   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0      34.149 -17.705   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      36.225 -18.261   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      37.541 -19.022   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      38.858 -18.261   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      40.174 -19.022   0.000  0.00  0.00           N+1
HETATM   14  C   UNK     0      39.414 -20.338   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      41.393 -17.430   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      41.491 -19.782   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0      32.433 -20.809   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0      26.993 -19.012   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      26.993 -17.572   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      25.660 -19.783   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.327 -19.012   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.994 -19.783   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.661 -19.012   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.328 -19.783   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.995 -19.012   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.662 -19.783   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      29.626 -22.071   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      29.626 -23.511   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      28.293 -21.300   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.960 -22.071   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.627 -21.300   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.294 -22.071   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      22.961 -21.300   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.628 -22.071   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.295 -21.300   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.962 -22.071   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.629 -21.300   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.295 -22.071   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.962 -21.300   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.629 -22.071   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.296 -21.300   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.963 -22.071   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.630 -21.300   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.297 -22.071   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.964 -21.300   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.631 -22.071   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.298 -21.300   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.965 -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   27                                                       
CONECT    7    4    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17    2                                                            
CONECT   18    5   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27    6   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   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                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   94    0
END

COMPND    HMDB0304716
HETATM    1  C1  UNL     1      15.387  -2.410  -0.804  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.342  -1.327  -0.504  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.080  -2.056  -0.167  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.966  -1.058   0.112  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.338  -0.194   1.259  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.334   0.806   1.651  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.017   0.438   2.162  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.066  -0.354   1.365  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.693   0.230   0.026  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.056   1.589   0.256  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.673   2.207  -1.034  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.746   1.530  -1.931  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.344   1.249  -1.588  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.037   0.386  -0.435  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.515   0.120  -0.310  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.829   1.432  -0.122  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.326   1.164   0.064  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.822   0.473  -1.173  1.00  0.00           C  
HETATM   19  C19 UNL     1      -0.687   0.255  -1.023  1.00  0.00           C  
HETATM   20  C20 UNL     1      -0.945  -0.588   0.182  1.00  0.00           C  
HETATM   21  C21 UNL     1      -2.423  -0.843   0.353  1.00  0.00           C  
HETATM   22  O1  UNL     1      -2.852  -1.448   1.367  1.00  0.00           O  
HETATM   23  O2  UNL     1      -3.334  -0.422  -0.590  1.00  0.00           O  
HETATM   24  C22 UNL     1      -4.731  -0.620  -0.506  1.00  0.00           C  
HETATM   25  C23 UNL     1      -5.134  -1.469  -1.716  1.00  0.00           C  
HETATM   26  O3  UNL     1      -6.497  -1.724  -1.786  1.00  0.00           O  
HETATM   27  C24 UNL     1      -7.194  -2.401  -0.771  1.00  0.00           C  
HETATM   28  O4  UNL     1      -6.602  -2.807   0.249  1.00  0.00           O  
HETATM   29  C25 UNL     1      -8.639  -2.584  -1.006  1.00  0.00           C  
HETATM   30  C26 UNL     1      -9.383  -3.272   0.077  1.00  0.00           C  
HETATM   31  C27 UNL     1      -8.895  -4.666   0.355  1.00  0.00           C  
HETATM   32  C28 UNL     1      -8.995  -5.572  -0.825  1.00  0.00           C  
HETATM   33  C29 UNL     1      -8.471  -6.935  -0.479  1.00  0.00           C  
HETATM   34  C30 UNL     1      -9.267  -7.527   0.636  1.00  0.00           C  
HETATM   35  C31 UNL     1      -8.776  -8.921   1.004  1.00  0.00           C  
HETATM   36  C32 UNL     1      -5.456   0.686  -0.617  1.00  0.00           C  
HETATM   37  O5  UNL     1      -6.835   0.387  -0.523  1.00  0.00           O  
HETATM   38  P1  UNL     1      -7.768   1.770  -0.633  1.00  0.00           P  
HETATM   39  O6  UNL     1      -7.946   2.108  -2.108  1.00  0.00           O  
HETATM   40  O7  UNL     1      -9.289   1.582   0.040  1.00  0.00           O1-
HETATM   41  O8  UNL     1      -6.971   3.104   0.075  1.00  0.00           O  
HETATM   42  C33 UNL     1      -7.754   4.244  -0.057  1.00  0.00           C  
HETATM   43  C34 UNL     1      -7.031   5.399   0.573  1.00  0.00           C  
HETATM   44  N1  UNL     1      -7.784   6.635   0.478  1.00  0.00           N1+
HETATM   45  C35 UNL     1      -7.706   7.410   1.698  1.00  0.00           C  
HETATM   46  C36 UNL     1      -7.222   7.411  -0.609  1.00  0.00           C  
HETATM   47  C37 UNL     1      -9.183   6.397   0.174  1.00  0.00           C  
HETATM   48  H1  UNL     1      16.272  -1.962  -1.265  1.00  0.00           H  
HETATM   49  H2  UNL     1      15.670  -2.831   0.191  1.00  0.00           H  
HETATM   50  H3  UNL     1      14.892  -3.143  -1.440  1.00  0.00           H  
HETATM   51  H4  UNL     1      14.677  -0.758   0.408  1.00  0.00           H  
HETATM   52  H5  UNL     1      14.174  -0.658  -1.350  1.00  0.00           H  
HETATM   53  H6  UNL     1      13.169  -2.670   0.755  1.00  0.00           H  
HETATM   54  H7  UNL     1      12.763  -2.745  -0.995  1.00  0.00           H  
HETATM   55  H8  UNL     1      11.022  -1.604   0.183  1.00  0.00           H  
HETATM   56  H9  UNL     1      11.844  -0.433  -0.835  1.00  0.00           H  
HETATM   57  H10 UNL     1      13.250   0.413   0.928  1.00  0.00           H  
HETATM   58  H11 UNL     1      12.624  -0.783   2.167  1.00  0.00           H  
HETATM   59  H12 UNL     1      11.293   1.570   0.815  1.00  0.00           H  
HETATM   60  H13 UNL     1      11.829   1.433   2.480  1.00  0.00           H  
HETATM   61  H14 UNL     1      10.190  -0.164   3.124  1.00  0.00           H  
HETATM   62  H15 UNL     1       9.478   1.358   2.586  1.00  0.00           H  
HETATM   63  H16 UNL     1       9.176  -1.451   1.366  1.00  0.00           H  
HETATM   64  H17 UNL     1       8.058  -0.251   1.956  1.00  0.00           H  
HETATM   65  H18 UNL     1       7.947  -0.446  -0.435  1.00  0.00           H  
HETATM   66  H19 UNL     1       9.536   0.290  -0.681  1.00  0.00           H  
HETATM   67  H20 UNL     1       7.258   1.580   0.987  1.00  0.00           H  
HETATM   68  H21 UNL     1       8.848   2.269   0.754  1.00  0.00           H  
HETATM   69  H22 UNL     1       8.657   2.332  -1.614  1.00  0.00           H  
HETATM   70  H23 UNL     1       7.301   3.268  -0.825  1.00  0.00           H  
HETATM   71  H24 UNL     1       6.814   2.071  -2.936  1.00  0.00           H  
HETATM   72  H25 UNL     1       7.259   0.531  -2.223  1.00  0.00           H  
HETATM   73  H26 UNL     1       4.800   2.246  -1.519  1.00  0.00           H  
HETATM   74  H27 UNL     1       4.867   0.808  -2.528  1.00  0.00           H  
HETATM   75  H28 UNL     1       5.245   0.879   0.562  1.00  0.00           H  
HETATM   76  H29 UNL     1       5.572  -0.577  -0.545  1.00  0.00           H  
HETATM   77  H30 UNL     1       3.175  -0.391  -1.239  1.00  0.00           H  
HETATM   78  H31 UNL     1       3.394  -0.481   0.593  1.00  0.00           H  
HETATM   79  H32 UNL     1       3.143   1.972   0.779  1.00  0.00           H  
HETATM   80  H33 UNL     1       2.965   2.055  -1.039  1.00  0.00           H  
HETATM   81  H34 UNL     1       1.292   0.482   0.951  1.00  0.00           H  
HETATM   82  H35 UNL     1       0.819   2.112   0.250  1.00  0.00           H  
HETATM   83  H36 UNL     1       1.057   1.028  -2.092  1.00  0.00           H  
HETATM   84  H37 UNL     1       1.243  -0.578  -1.222  1.00  0.00           H  
HETATM   85  H38 UNL     1      -1.123  -0.237  -1.903  1.00  0.00           H  
HETATM   86  H39 UNL     1      -1.138   1.272  -0.847  1.00  0.00           H  
HETATM   87  H40 UNL     1      -0.411  -1.551   0.073  1.00  0.00           H  
HETATM   88  H41 UNL     1      -0.610  -0.136   1.139  1.00  0.00           H  
HETATM   89  H42 UNL     1      -5.006  -1.148   0.434  1.00  0.00           H  
HETATM   90  H43 UNL     1      -4.520  -2.409  -1.615  1.00  0.00           H  
HETATM   91  H44 UNL     1      -4.787  -0.942  -2.605  1.00  0.00           H  
HETATM   92  H45 UNL     1      -9.070  -1.574  -1.178  1.00  0.00           H  
HETATM   93  H46 UNL     1      -8.803  -3.141  -1.956  1.00  0.00           H  
HETATM   94  H47 UNL     1     -10.458  -3.287  -0.216  1.00  0.00           H  
HETATM   95  H48 UNL     1      -9.255  -2.684   1.025  1.00  0.00           H  
HETATM   96  H49 UNL     1      -9.540  -5.025   1.216  1.00  0.00           H  
HETATM   97  H50 UNL     1      -7.879  -4.646   0.763  1.00  0.00           H  
HETATM   98  H51 UNL     1     -10.049  -5.714  -1.168  1.00  0.00           H  
HETATM   99  H52 UNL     1      -8.424  -5.122  -1.685  1.00  0.00           H  
HETATM  100  H53 UNL     1      -7.401  -6.776  -0.161  1.00  0.00           H  
HETATM  101  H54 UNL     1      -8.398  -7.600  -1.365  1.00  0.00           H  
HETATM  102  H55 UNL     1     -10.343  -7.610   0.404  1.00  0.00           H  
HETATM  103  H56 UNL     1      -9.145  -6.922   1.565  1.00  0.00           H  
HETATM  104  H57 UNL     1      -9.509  -9.298   1.766  1.00  0.00           H  
HETATM  105  H58 UNL     1      -8.702  -9.590   0.138  1.00  0.00           H  
HETATM  106  H59 UNL     1      -7.806  -8.847   1.501  1.00  0.00           H  
HETATM  107  H60 UNL     1      -5.250   1.118  -1.624  1.00  0.00           H  
HETATM  108  H61 UNL     1      -5.176   1.426   0.144  1.00  0.00           H  
HETATM  109  H62 UNL     1      -8.725   4.055   0.424  1.00  0.00           H  
HETATM  110  H63 UNL     1      -7.928   4.384  -1.145  1.00  0.00           H  
HETATM  111  H64 UNL     1      -6.026   5.473   0.110  1.00  0.00           H  
HETATM  112  H65 UNL     1      -6.916   5.160   1.655  1.00  0.00           H  
HETATM  113  H66 UNL     1      -8.691   7.821   2.018  1.00  0.00           H  
HETATM  114  H67 UNL     1      -7.042   8.286   1.577  1.00  0.00           H  
HETATM  115  H68 UNL     1      -7.347   6.718   2.490  1.00  0.00           H  
HETATM  116  H69 UNL     1      -7.771   7.163  -1.552  1.00  0.00           H  
HETATM  117  H70 UNL     1      -6.142   7.195  -0.745  1.00  0.00           H  
HETATM  118  H71 UNL     1      -7.402   8.498  -0.435  1.00  0.00           H  
HETATM  119  H72 UNL     1      -9.676   7.391   0.111  1.00  0.00           H  
HETATM  120  H73 UNL     1      -9.676   5.804   0.975  1.00  0.00           H  
HETATM  121  H74 UNL     1      -9.231   5.914  -0.805  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3   51   52
CONECT    3    4   53   54
CONECT    4    5   55   56
CONECT    5    6   57   58
CONECT    6    7   59   60
CONECT    7    8   61   62
CONECT    8    9   63   64
CONECT    9   10   65   66
CONECT   10   11   67   68
CONECT   11   12   69   70
CONECT   12   13   71   72
CONECT   13   14   73   74
CONECT   14   15   75   76
CONECT   15   16   77   78
CONECT   16   17   79   80
CONECT   17   18   81   82
CONECT   18   19   83   84
CONECT   19   20   85   86
CONECT   20   21   87   88
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25   36   89
CONECT   25   26   90   91
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30   92   93
CONECT   30   31   94   95
CONECT   31   32   96   97
CONECT   32   33   98   99
CONECT   33   34  100  101
CONECT   34   35  102  103
CONECT   35  104  105  106
CONECT   36   37  107  108
CONECT   37   38
CONECT   38   39   39   40   41
CONECT   41   42
CONECT   42   43  109  110
CONECT   43   44  111  112
CONECT   44   45   46   47
CONECT   45  113  114  115
CONECT   46  116  117  118
CONECT   47  119  120  121
END

HMDB0304716
     RDKit          3D
Parthenocissin A
121120  0  0  0  0  0  0  0  0999 V2000
   15.3871   -2.4099   -0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3423   -1.3270   -0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0796   -2.0562   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9664   -1.0583    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3376   -0.1938    1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3344    0.8059    1.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0174    0.4375    2.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0660   -0.3545    1.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6929    0.2297    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    1.5887    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6728    2.2074   -1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7462    1.5300   -1.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442    1.2488   -1.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372    0.3857   -0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155    0.1203   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8288    1.4315   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258    1.1644    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224    0.4730   -1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866    0.2552   -1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451   -0.5878    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4228   -0.8425    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524   -1.4477    1.3668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3339   -0.4224   -0.5904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7307   -0.6199   -0.5058 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1338   -1.4689   -1.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4965   -1.7240   -1.7860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1940   -2.4014   -0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6020   -2.8066    0.2490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6387   -2.5840   -1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3831   -3.2725    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8947   -4.6665    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9948   -5.5722   -0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4710   -6.9352   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2671   -7.5268    0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7759   -8.9209    1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4563    0.6863   -0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8346    0.3867   -0.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7678    1.7698   -0.6333 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.9457    2.1084   -2.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2892    1.5816    0.0400 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.9714    3.1044    0.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7539    4.2438   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0311    5.3993    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7842    6.6345    0.4777 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.7064    7.4102    1.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2216    7.4113   -0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1830    6.3972    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2718   -1.9616   -1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6698   -2.8311    0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8919   -3.1426   -1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6767   -0.7576    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1737   -0.6577   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1690   -2.6703    0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7625   -2.7446   -0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0224   -1.6041    0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8442   -0.4328   -0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2505    0.4134    0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6242   -0.7830    2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2925    1.5700    0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8291    1.4331    2.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1903   -0.1642    3.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4782    1.3580    2.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1755   -1.4509    1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0579   -0.2511    1.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9468   -0.4465   -0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5356    0.2895   -0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    1.5797    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480    2.2687    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6567    2.3324   -1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3008    3.2679   -0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8142    2.0714   -2.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2587    0.5314   -2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8003    2.2455   -1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8670    0.8082   -2.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2450    0.8791    0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5718   -0.5773   -0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748   -0.3912   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3942   -0.4814    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425    1.9722    0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9651    2.0555   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922    0.4815    0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186    2.1120    0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0570    1.0284   -2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2434   -0.5780   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227   -0.2372   -1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377    1.2717   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4115   -1.5510    0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103   -0.1362    1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0062   -1.1484    0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5199   -2.4091   -1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7866   -0.9419   -2.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0698   -1.5743   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8025   -3.1410   -1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4581   -3.2869   -0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2547   -2.6841    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5396   -5.0251    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8789   -4.6461    0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0487   -5.7144   -1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4240   -5.1223   -1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4013   -6.7763   -0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3980   -7.6005   -1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3426   -7.6100    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1452   -6.9217    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5089   -9.2982    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7024   -9.5904    0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8056   -8.8473    1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2497    1.1183   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1759    1.4265    0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7250    4.0548    0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9280    4.3844   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0264    5.4728    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9165    5.1596    1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6911    7.8210    2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0418    8.2861    1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3473    6.7176    2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7715    7.1628   -1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1416    7.1950   -0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4018    8.4983   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6764    7.3910    0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6761    5.8040    0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2311    5.9143   -0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  CHG  2  40  -1  44   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₇H₇₄NO₈P

Average Molecular Weight

691.972

Monoisotopic Molecular Weight

691.515205345

IUPAC Name

(2-{[(2R)-2-(henicosanoyloxy)-3-(octanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[(2R)-2-(henicosanoyloxy)-3-(octanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C37H74NO8P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-37(40)46-35(33-43-36(39)29-27-25-11-9-7-2)34-45-47(41,42)44-32-31-38(3,4)5/h35H,6-34H2,1-5H3/t35-/m1/s1

InChI Key

XZKUOSQHYOWFDI-PGUFJCEWSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

Phosphatidylcholines

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Diacylglycerophosphocholines (LMGP01011246 )

Ontology

Not Available

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Beverage

Fermented beverage

Red wine (FooDB: FOOD00911)

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	4.84	ALOGPS
logP	6.78	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	111.19 Å²	ChemAxon
Rotatable Bond Count	37	ChemAxon
Refractivity	202.06 m³·mol⁻¹	ChemAxon
Polarizability	84.3 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]+	276.761	32859911
AllCCS	[M+H-H2O]+	276.323	32859911
AllCCS	[M+Na]+	277.243	32859911
AllCCS	[M+NH4]+	277.139	32859911
AllCCS	[M-H]-	269.706	32859911
AllCCS	[M+Na-2H]-	273.424	32859911
AllCCS	[M+HCOO]-	277.569	32859911
DeepCCS	[M+H]+	257.175	30932474
DeepCCS	[M-H]-	254.78	30932474
DeepCCS	[M-2H]-	287.664	30932474
DeepCCS	[M+Na]+	263.088	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parthenocissin A 10V, Positive-QTOF	splash10-0006-0000009000-e1f198b342c9ab4e302e	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parthenocissin A 20V, Positive-QTOF	splash10-000x-0600009000-87ef122f14111462db3a	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parthenocissin A 40V, Positive-QTOF	splash10-001i-1902033000-fb74af080e7cb458fd4b	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parthenocissin A 10V, Positive-QTOF	splash10-0002-0000009000-e8710a6ce0392c641509	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parthenocissin A 20V, Positive-QTOF	splash10-0002-0000009000-04f1377dec0cdfb79f86	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parthenocissin A 40V, Positive-QTOF	splash10-01ba-0104193000-8893a55fcd57832186d0	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parthenocissin A 10V, Positive-QTOF	splash10-03di-0000000900-3f4c1ad4a57af5d829df	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parthenocissin A 20V, Positive-QTOF	splash10-03di-0000001900-65d46bfe568fddc0685c	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parthenocissin A 40V, Positive-QTOF	splash10-001k-0502191100-4d2b11096f89bc0256d7	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parthenocissin A 10V, Negative-QTOF	splash10-004i-0000000900-bdd7db262d757a9794c2	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parthenocissin A 20V, Negative-QTOF	splash10-004i-0101000900-85a5c3961864a8730323	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parthenocissin A 40V, Negative-QTOF	splash10-004l-0909000900-c4261355bb19f499f296	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

24822805

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 Parthenocissin A (HMDB0304716)

MOL for HMDB0304716 (Parthenocissin A)

3D MOL for HMDB0304716 (Parthenocissin A)

3D SDF for HMDB0304716 (Parthenocissin A)

3D-SDF for HMDB0304716 (Parthenocissin A)

PDB for HMDB0304716 (Parthenocissin A)

3D PDB for HMDB0304716 (Parthenocissin A)

SMILES for HMDB0304716 (Parthenocissin A)

INCHI for HMDB0304716 (Parthenocissin A)

Structure for HMDB0304716 (Parthenocissin A)

3D Structure for HMDB0304716 (Parthenocissin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra