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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 11:27:53 UTC

Update Date

2021-09-24 11:27:53 UTC

HMDB ID

HMDB0304659

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cyanidin 3,5-O-diglucoside

Description

(2-{[(2R)-3-(hexadecyloxy)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium 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 (2-{[(2R)-3-(hexadecyloxy)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium.

Structure

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

PC(O-16:0/18:3(9Z,12Z,15Z))
  Mrv1652312191801132D          

 52 51  0  0  1  0            999 V2000
   17.2908  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5855  -10.5973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8804  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9959  -10.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1752  -10.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5855  -11.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7012  -10.1901    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.1084  -10.8954    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.2941   -9.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4063   -9.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1115  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8167   -9.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5219  -10.1901    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.1147  -10.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1746   -9.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2272  -10.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3747  -11.1477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4607  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7465  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0324  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3182  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6041  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8899  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1758  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4617  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7476  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0334  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3193  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6051  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1768  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    4.8264  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1122  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981  -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 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  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  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END

HMDB0304659
     RDKit          3D
Cyanidin 3,5-O-diglucoside
131130  0  0  0  0  0  0  0  0999 V2000
   -0.6786    8.2509    1.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2844    6.7725    1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4064    5.9262    1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4160    5.0890    2.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1983    4.9283    3.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875    5.2400    4.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363    4.4425    5.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379    3.0874    5.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815    3.0374    6.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    2.1530    7.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327    1.0570    7.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9521   -0.2938    7.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -1.4519    7.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619   -2.6990    7.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648   -3.9569    7.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263   -5.1133    7.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719   -4.8421    6.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277   -4.6227    4.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794   -5.4608    4.7176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630   -3.5242    4.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212   -3.2302    3.0306 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8714   -2.9192    1.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783   -3.9316    1.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972   -3.5402    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5687   -3.1212   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6745   -4.2273   -1.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831   -3.7622   -2.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128   -3.2564   -3.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -2.8083   -4.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777   -2.2501   -6.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2846   -1.0693   -5.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0805   -0.4100   -6.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082    0.7312   -6.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702    1.5544   -6.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    2.6048   -6.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2049    3.4999   -6.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4447    4.2345   -7.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3553    5.1403   -8.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0396    6.1913   -7.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7717   -2.0219    3.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6230   -1.6943    2.3689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970   -0.3672    2.7984 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.4559   -0.1656    4.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670    1.0558    2.0377 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.2189   -0.6665    2.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5038   -0.4839    1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9406   -0.7442    0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2300   -0.5560   -0.5842 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.5622   -1.8246   -1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1571    0.0558   -1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4061    0.3021   -0.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2099    8.8435    0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7748    8.3678    1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3991    8.6800    2.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7014    6.5535    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835    6.6284    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3186    6.0132    1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2985    4.4894    2.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880    5.6564    3.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1088    3.8912    3.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242    6.2232    5.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0038    4.7095    6.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4347    2.8800    4.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032    2.3698    6.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8536    3.8240    6.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590    2.1923    8.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0536    1.0183    9.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741    1.1274    7.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844   -0.2497    6.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165   -0.3460    8.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716   -1.4234    7.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4348   -1.5536    8.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3395   -2.5020    6.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5993   -2.7342    8.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567   -3.9477    6.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512   -4.1286    8.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194   -6.0772    7.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7590   -5.1293    8.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065   -4.0473    6.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566   -5.7852    5.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6009   -4.0482    2.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1829   -2.4866    0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614   -2.0553    2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0547   -2.6907    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1476   -4.3190   -0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033   -2.8187   -1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0026   -2.2072   -0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237   -5.1270   -1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210   -4.4700   -0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290   -3.0278   -2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681   -4.6673   -2.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2526   -2.4370   -3.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703   -4.0592   -4.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922   -2.0567   -4.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8581   -3.6684   -5.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817   -1.8816   -6.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0590   -3.0196   -6.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689   -0.2969   -5.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0441   -1.3131   -4.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561   -1.0956   -7.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097   -0.0350   -7.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819    0.2200   -5.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893    1.3201   -5.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4604    0.9020   -7.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0336    2.0281   -7.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423    3.1859   -5.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9552    2.1148   -5.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8298    4.1582   -6.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9514    2.8097   -7.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6061    4.8061   -7.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0423    3.4972   -8.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1390    4.5035   -9.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7266    5.6111   -9.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1093    6.3439   -8.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9265    6.0813   -6.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5537    7.1836   -8.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109   -2.2606    4.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374   -1.2200    3.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062   -1.2796    0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1158    0.4775    0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1583   -1.8104    1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6407   -0.1243    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6482   -2.3756   -1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1961   -1.6076   -2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1933   -2.4157   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9629    1.0812   -0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5336    0.1676   -2.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2826   -0.6072   -1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1616    1.3701   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2594   -0.0473   -0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6968    0.1948   -1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
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  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
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 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
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 25 26  1  0
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 35 36  1  0
 36 37  1  0
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 38 39  1  0
 21 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
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 46 47  1  0
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 17 80  1  0
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 29 95  1  0
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 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
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 38112  1  0
 38113  1  0
 39114  1  0
 39115  1  0
 39116  1  0
 40117  1  0
 40118  1  0
 46119  1  0
 46120  1  0
 47121  1  0
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 49123  1  0
 49124  1  0
 49125  1  0
 50126  1  0
 50127  1  0
 50128  1  0
 51129  1  0
 51130  1  0
 51131  1  0
M  CHG  2  44  -1  48   1
M  END

PC(O-16:0/18:3(9Z,12Z,15Z))
  Mrv1652312191801132D          

 52 51  0  0  1  0            999 V2000
   17.2908  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5855  -10.5973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8804  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9959  -10.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1752  -10.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5855  -11.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7012  -10.1901    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.1084  -10.8954    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.2941   -9.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4063   -9.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1115  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8167   -9.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5219  -10.1901    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.1147  -10.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1746   -9.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2272  -10.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3747  -11.1477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4607  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7465  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0324  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3182  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6041  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8899  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1758  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4617  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7476  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0334  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3193  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6051  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1768  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8711  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0145  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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    5.6514  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1122  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981  -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 34  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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 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
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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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  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  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
HMDB0304659

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,41H,6-7,9,11-13,15,17-19,21,23-40H2,1-5H3/b10-8-,16-14-,22-20-/t41-/m1/s1

> <INCHI_KEY>
AZHDIOOLUSYGPE-CAPSFDDTSA-N

> <FORMULA>
C42H80NO7P

> <MOLECULAR_WEIGHT>
742.0609

> <EXACT_MASS>
741.567240431

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
91.84508049338825

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(hexadecyloxy)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.75

> <JCHEM_LOGP>
8.297964335194921

> <ALOGPS_LOGS>
-7.47

> <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>
228.66230000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.67e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(hexadecyloxy)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304659
     RDKit          3D
Cyanidin 3,5-O-diglucoside
131130  0  0  0  0  0  0  0  0999 V2000
   -0.6786    8.2509    1.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2844    6.7725    1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4064    5.9262    1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4160    5.0890    2.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1983    4.9283    3.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875    5.2400    4.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363    4.4425    5.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379    3.0874    5.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815    3.0374    6.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    2.1530    7.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327    1.0570    7.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9521   -0.2938    7.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -1.4519    7.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619   -2.6990    7.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648   -3.9569    7.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263   -5.1133    7.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719   -4.8421    6.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277   -4.6227    4.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794   -5.4608    4.7176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630   -3.5242    4.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212   -3.2302    3.0306 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8714   -2.9192    1.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783   -3.9316    1.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972   -3.5402    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5687   -3.1212   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6745   -4.2273   -1.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831   -3.7622   -2.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128   -3.2564   -3.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -2.8083   -4.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777   -2.2501   -6.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2846   -1.0693   -5.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0805   -0.4100   -6.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082    0.7312   -6.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702    1.5544   -6.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    2.6048   -6.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2049    3.4999   -6.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4447    4.2345   -7.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3553    5.1403   -8.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0396    6.1913   -7.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7717   -2.0219    3.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6230   -1.6943    2.3689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970   -0.3672    2.7984 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.4559   -0.1656    4.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670    1.0558    2.0377 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.2189   -0.6665    2.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5038   -0.4839    1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9406   -0.7442    0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2300   -0.5560   -0.5842 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.5622   -1.8246   -1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1571    0.0558   -1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4061    0.3021   -0.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2099    8.8435    0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7748    8.3678    1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3991    8.6800    2.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7014    6.5535    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835    6.6284    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3186    6.0132    1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2985    4.4894    2.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880    5.6564    3.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1088    3.8912    3.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242    6.2232    5.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0038    4.7095    6.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4347    2.8800    4.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032    2.3698    6.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8536    3.8240    6.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590    2.1923    8.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0536    1.0183    9.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741    1.1274    7.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844   -0.2497    6.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165   -0.3460    8.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716   -1.4234    7.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4348   -1.5536    8.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3395   -2.5020    6.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5993   -2.7342    8.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567   -3.9477    6.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512   -4.1286    8.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194   -6.0772    7.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7590   -5.1293    8.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065   -4.0473    6.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566   -5.7852    5.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6009   -4.0482    2.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1829   -2.4866    0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614   -2.0553    2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0547   -2.6907    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1476   -4.3190   -0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033   -2.8187   -1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0026   -2.2072   -0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237   -5.1270   -1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210   -4.4700   -0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290   -3.0278   -2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681   -4.6673   -2.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2526   -2.4370   -3.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703   -4.0592   -4.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922   -2.0567   -4.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8581   -3.6684   -5.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817   -1.8816   -6.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0590   -3.0196   -6.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689   -0.2969   -5.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0441   -1.3131   -4.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561   -1.0956   -7.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097   -0.0350   -7.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819    0.2200   -5.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893    1.3201   -5.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4604    0.9020   -7.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0336    2.0281   -7.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423    3.1859   -5.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9552    2.1148   -5.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8298    4.1582   -6.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9514    2.8097   -7.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6061    4.8061   -7.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0423    3.4972   -8.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1390    4.5035   -9.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7266    5.6111   -9.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1093    6.3439   -8.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9265    6.0813   -6.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5537    7.1836   -8.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109   -2.2606    4.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374   -1.2200    3.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062   -1.2796    0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1158    0.4775    0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1583   -1.8104    1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6407   -0.1243    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6482   -2.3756   -1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1961   -1.6076   -2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1933   -2.4157   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9629    1.0812   -0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5336    0.1676   -2.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2826   -0.6072   -1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1616    1.3701   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2594   -0.0473   -0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6968    0.1948   -1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  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
 37 38  1  0
 38 39  1  0
 21 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 42 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 48 51  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 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
 38112  1  0
 38113  1  0
 39114  1  0
 39115  1  0
 39116  1  0
 40117  1  0
 40118  1  0
 46119  1  0
 46120  1  0
 47121  1  0
 47122  1  0
 49123  1  0
 49124  1  0
 49125  1  0
 50126  1  0
 50127  1  0
 50128  1  0
 51129  1  0
 51130  1  0
 51131  1  0
M  CHG  2  44  -1  48   1
M  END

HEADER    PROTEIN                                 19-DEC-18   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PC(O-16:0/18:3(9Z,12Z,15Z))                       
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       8.330 -19.012   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.997 -19.783   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      29.626 -22.071   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      29.626 -23.511   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      28.293 -21.300   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      26.960 -22.071   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      25.627 -21.300   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      24.294 -22.071   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.961 -21.300   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      21.628 -22.071   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.295 -21.300   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.962 -22.071   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.422 -22.071   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.088 -21.300   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.755 -22.071   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.215 -22.071   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.882 -21.300   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.549 -22.071   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.009 -22.071   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.676 -21.300   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.343 -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   34                                                       
CONECT    7    4    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17    2                                                            
CONECT   18    5   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34    6   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   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   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  102    0
END

COMPND    HMDB0304659
HETATM    1  C1  UNL     1      -0.679   8.251   1.431  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.284   6.773   1.336  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.406   5.926   1.715  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.416   5.089   2.699  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.198   4.928   3.569  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.688   5.240   4.947  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.636   4.443   5.975  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.038   3.087   5.815  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.082   3.037   6.817  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.207   2.153   7.759  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.233   1.057   7.957  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.952  -0.294   7.764  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.002  -1.452   7.874  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.862  -2.699   7.626  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.065  -3.957   7.612  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.026  -5.113   7.333  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.772  -4.842   6.039  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.828  -4.623   4.904  1.00  0.00           C  
HETATM   19  O1  UNL     1      -0.079  -5.461   4.718  1.00  0.00           O  
HETATM   20  O2  UNL     1       0.963  -3.524   4.105  1.00  0.00           O  
HETATM   21  C19 UNL     1       0.121  -3.230   3.031  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.871  -2.919   1.776  1.00  0.00           C  
HETATM   23  O3  UNL     1       1.678  -3.932   1.301  1.00  0.00           O  
HETATM   24  C21 UNL     1       2.397  -3.540   0.182  1.00  0.00           C  
HETATM   25  C22 UNL     1       1.569  -3.121  -0.982  1.00  0.00           C  
HETATM   26  C23 UNL     1       0.674  -4.227  -1.485  1.00  0.00           C  
HETATM   27  C24 UNL     1      -0.183  -3.762  -2.645  1.00  0.00           C  
HETATM   28  C25 UNL     1       0.613  -3.256  -3.811  1.00  0.00           C  
HETATM   29  C26 UNL     1      -0.288  -2.808  -4.932  1.00  0.00           C  
HETATM   30  C27 UNL     1       0.478  -2.250  -6.115  1.00  0.00           C  
HETATM   31  C28 UNL     1       1.285  -1.069  -5.673  1.00  0.00           C  
HETATM   32  C29 UNL     1       2.081  -0.410  -6.790  1.00  0.00           C  
HETATM   33  C30 UNL     1       2.808   0.731  -6.074  1.00  0.00           C  
HETATM   34  C31 UNL     1       3.670   1.554  -6.987  1.00  0.00           C  
HETATM   35  C32 UNL     1       4.317   2.605  -6.098  1.00  0.00           C  
HETATM   36  C33 UNL     1       5.205   3.500  -6.919  1.00  0.00           C  
HETATM   37  C34 UNL     1       4.445   4.235  -7.994  1.00  0.00           C  
HETATM   38  C35 UNL     1       5.355   5.140  -8.802  1.00  0.00           C  
HETATM   39  C36 UNL     1       6.040   6.191  -7.987  1.00  0.00           C  
HETATM   40  C37 UNL     1      -0.772  -2.022   3.410  1.00  0.00           C  
HETATM   41  O4  UNL     1      -1.623  -1.694   2.369  1.00  0.00           O  
HETATM   42  P1  UNL     1      -2.597  -0.367   2.798  1.00  0.00           P  
HETATM   43  O5  UNL     1      -2.456  -0.166   4.291  1.00  0.00           O  
HETATM   44  O6  UNL     1      -2.067   1.056   2.038  1.00  0.00           O1-
HETATM   45  O7  UNL     1      -4.219  -0.666   2.480  1.00  0.00           O  
HETATM   46  C38 UNL     1      -4.504  -0.484   1.123  1.00  0.00           C  
HETATM   47  C39 UNL     1      -5.941  -0.744   0.806  1.00  0.00           C  
HETATM   48  N1  UNL     1      -6.230  -0.556  -0.584  1.00  0.00           N1+
HETATM   49  C40 UNL     1      -6.562  -1.825  -1.241  1.00  0.00           C  
HETATM   50  C41 UNL     1      -5.157   0.056  -1.334  1.00  0.00           C  
HETATM   51  C42 UNL     1      -7.406   0.302  -0.780  1.00  0.00           C  
HETATM   52  H1  UNL     1      -0.210   8.844   0.629  1.00  0.00           H  
HETATM   53  H2  UNL     1      -1.775   8.368   1.325  1.00  0.00           H  
HETATM   54  H3  UNL     1      -0.399   8.680   2.394  1.00  0.00           H  
HETATM   55  H4  UNL     1       0.701   6.553   1.704  1.00  0.00           H  
HETATM   56  H5  UNL     1      -0.184   6.628   0.197  1.00  0.00           H  
HETATM   57  H6  UNL     1      -2.319   6.013   1.110  1.00  0.00           H  
HETATM   58  H7  UNL     1      -2.299   4.489   2.917  1.00  0.00           H  
HETATM   59  H8  UNL     1       0.588   5.656   3.369  1.00  0.00           H  
HETATM   60  H9  UNL     1       0.109   3.891   3.425  1.00  0.00           H  
HETATM   61  H10 UNL     1      -1.124   6.223   5.101  1.00  0.00           H  
HETATM   62  H11 UNL     1      -1.004   4.710   6.939  1.00  0.00           H  
HETATM   63  H12 UNL     1       0.435   2.880   4.858  1.00  0.00           H  
HETATM   64  H13 UNL     1      -0.803   2.370   6.101  1.00  0.00           H  
HETATM   65  H14 UNL     1       1.854   3.824   6.737  1.00  0.00           H  
HETATM   66  H15 UNL     1       2.059   2.192   8.452  1.00  0.00           H  
HETATM   67  H16 UNL     1      -0.054   1.018   9.063  1.00  0.00           H  
HETATM   68  H17 UNL     1      -0.674   1.127   7.390  1.00  0.00           H  
HETATM   69  H18 UNL     1       1.484  -0.250   6.812  1.00  0.00           H  
HETATM   70  H19 UNL     1       1.717  -0.346   8.568  1.00  0.00           H  
HETATM   71  H20 UNL     1      -0.772  -1.423   7.089  1.00  0.00           H  
HETATM   72  H21 UNL     1      -0.435  -1.554   8.876  1.00  0.00           H  
HETATM   73  H22 UNL     1       1.339  -2.502   6.622  1.00  0.00           H  
HETATM   74  H23 UNL     1       1.599  -2.734   8.431  1.00  0.00           H  
HETATM   75  H24 UNL     1      -0.757  -3.948   6.875  1.00  0.00           H  
HETATM   76  H25 UNL     1      -0.351  -4.129   8.616  1.00  0.00           H  
HETATM   77  H26 UNL     1       0.519  -6.077   7.287  1.00  0.00           H  
HETATM   78  H27 UNL     1       1.759  -5.129   8.150  1.00  0.00           H  
HETATM   79  H28 UNL     1       2.507  -4.047   6.149  1.00  0.00           H  
HETATM   80  H29 UNL     1       2.357  -5.785   5.838  1.00  0.00           H  
HETATM   81  H30 UNL     1      -0.601  -4.048   2.897  1.00  0.00           H  
HETATM   82  H31 UNL     1       0.183  -2.487   0.994  1.00  0.00           H  
HETATM   83  H32 UNL     1       1.561  -2.055   2.008  1.00  0.00           H  
HETATM   84  H33 UNL     1       3.055  -2.691   0.544  1.00  0.00           H  
HETATM   85  H34 UNL     1       3.148  -4.319  -0.118  1.00  0.00           H  
HETATM   86  H35 UNL     1       2.303  -2.819  -1.783  1.00  0.00           H  
HETATM   87  H36 UNL     1       1.003  -2.207  -0.766  1.00  0.00           H  
HETATM   88  H37 UNL     1       1.224  -5.127  -1.756  1.00  0.00           H  
HETATM   89  H38 UNL     1      -0.021  -4.470  -0.665  1.00  0.00           H  
HETATM   90  H39 UNL     1      -0.929  -3.028  -2.295  1.00  0.00           H  
HETATM   91  H40 UNL     1      -0.768  -4.667  -2.983  1.00  0.00           H  
HETATM   92  H41 UNL     1       1.253  -2.437  -3.431  1.00  0.00           H  
HETATM   93  H42 UNL     1       1.270  -4.059  -4.189  1.00  0.00           H  
HETATM   94  H43 UNL     1      -0.992  -2.057  -4.541  1.00  0.00           H  
HETATM   95  H44 UNL     1      -0.858  -3.668  -5.311  1.00  0.00           H  
HETATM   96  H45 UNL     1      -0.282  -1.882  -6.833  1.00  0.00           H  
HETATM   97  H46 UNL     1       1.059  -3.020  -6.639  1.00  0.00           H  
HETATM   98  H47 UNL     1       0.569  -0.297  -5.309  1.00  0.00           H  
HETATM   99  H48 UNL     1       2.044  -1.313  -4.896  1.00  0.00           H  
HETATM  100  H49 UNL     1       2.856  -1.096  -7.176  1.00  0.00           H  
HETATM  101  H50 UNL     1       1.410  -0.035  -7.589  1.00  0.00           H  
HETATM  102  H51 UNL     1       3.482   0.220  -5.328  1.00  0.00           H  
HETATM  103  H52 UNL     1       2.089   1.320  -5.484  1.00  0.00           H  
HETATM  104  H53 UNL     1       4.460   0.902  -7.391  1.00  0.00           H  
HETATM  105  H54 UNL     1       3.034   2.028  -7.751  1.00  0.00           H  
HETATM  106  H55 UNL     1       3.542   3.186  -5.530  1.00  0.00           H  
HETATM  107  H56 UNL     1       4.955   2.115  -5.330  1.00  0.00           H  
HETATM  108  H57 UNL     1       5.830   4.158  -6.291  1.00  0.00           H  
HETATM  109  H58 UNL     1       5.951   2.810  -7.418  1.00  0.00           H  
HETATM  110  H59 UNL     1       3.606   4.806  -7.585  1.00  0.00           H  
HETATM  111  H60 UNL     1       4.042   3.497  -8.715  1.00  0.00           H  
HETATM  112  H61 UNL     1       6.139   4.504  -9.276  1.00  0.00           H  
HETATM  113  H62 UNL     1       4.727   5.611  -9.579  1.00  0.00           H  
HETATM  114  H63 UNL     1       7.109   6.344  -8.315  1.00  0.00           H  
HETATM  115  H64 UNL     1       5.927   6.081  -6.910  1.00  0.00           H  
HETATM  116  H65 UNL     1       5.554   7.184  -8.233  1.00  0.00           H  
HETATM  117  H66 UNL     1      -1.311  -2.261   4.346  1.00  0.00           H  
HETATM  118  H67 UNL     1      -0.037  -1.220   3.659  1.00  0.00           H  
HETATM  119  H68 UNL     1      -3.906  -1.280   0.590  1.00  0.00           H  
HETATM  120  H69 UNL     1      -4.116   0.477   0.773  1.00  0.00           H  
HETATM  121  H70 UNL     1      -6.158  -1.810   1.053  1.00  0.00           H  
HETATM  122  H71 UNL     1      -6.641  -0.124   1.416  1.00  0.00           H  
HETATM  123  H72 UNL     1      -5.648  -2.376  -1.549  1.00  0.00           H  
HETATM  124  H73 UNL     1      -7.196  -1.608  -2.124  1.00  0.00           H  
HETATM  125  H74 UNL     1      -7.193  -2.416  -0.548  1.00  0.00           H  
HETATM  126  H75 UNL     1      -4.963   1.081  -0.979  1.00  0.00           H  
HETATM  127  H76 UNL     1      -5.534   0.168  -2.383  1.00  0.00           H  
HETATM  128  H77 UNL     1      -4.283  -0.607  -1.289  1.00  0.00           H  
HETATM  129  H78 UNL     1      -7.162   1.370  -0.612  1.00  0.00           H  
HETATM  130  H79 UNL     1      -8.259  -0.047  -0.155  1.00  0.00           H  
HETATM  131  H80 UNL     1      -7.697   0.195  -1.837  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3   55   56
CONECT    3    4    4   57
CONECT    4    5   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   40   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   38  110  111
CONECT   38   39  112  113
CONECT   39  114  115  116
CONECT   40   41  117  118
CONECT   41   42
CONECT   42   43   43   44   45
CONECT   45   46
CONECT   46   47  119  120
CONECT   47   48  121  122
CONECT   48   49   50   51
CONECT   49  123  124  125
CONECT   50  126  127  128
CONECT   51  129  130  131
END

HMDB0304659
     RDKit          3D
Cyanidin 3,5-O-diglucoside
131130  0  0  0  0  0  0  0  0999 V2000
   -0.6786    8.2509    1.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2844    6.7725    1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4064    5.9262    1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4160    5.0890    2.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1983    4.9283    3.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875    5.2400    4.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363    4.4425    5.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379    3.0874    5.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815    3.0374    6.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    2.1530    7.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327    1.0570    7.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9521   -0.2938    7.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -1.4519    7.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619   -2.6990    7.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648   -3.9569    7.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263   -5.1133    7.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719   -4.8421    6.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277   -4.6227    4.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794   -5.4608    4.7176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630   -3.5242    4.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212   -3.2302    3.0306 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8714   -2.9192    1.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783   -3.9316    1.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972   -3.5402    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5687   -3.1212   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6745   -4.2273   -1.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831   -3.7622   -2.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128   -3.2564   -3.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -2.8083   -4.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777   -2.2501   -6.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2846   -1.0693   -5.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0805   -0.4100   -6.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082    0.7312   -6.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702    1.5544   -6.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    2.6048   -6.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2049    3.4999   -6.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4447    4.2345   -7.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3553    5.1403   -8.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0396    6.1913   -7.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7717   -2.0219    3.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6230   -1.6943    2.3689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970   -0.3672    2.7984 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.4559   -0.1656    4.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670    1.0558    2.0377 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.2189   -0.6665    2.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5038   -0.4839    1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9406   -0.7442    0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2300   -0.5560   -0.5842 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.5622   -1.8246   -1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1571    0.0558   -1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4061    0.3021   -0.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2099    8.8435    0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7748    8.3678    1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3991    8.6800    2.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7014    6.5535    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835    6.6284    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3186    6.0132    1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2985    4.4894    2.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880    5.6564    3.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1088    3.8912    3.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242    6.2232    5.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0038    4.7095    6.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4347    2.8800    4.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032    2.3698    6.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  44  -1  48   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₂H₈₀NO₇P

Average Molecular Weight

742.0609

Monoisotopic Molecular Weight

741.567240431

IUPAC Name

(2-{[(2R)-3-(hexadecyloxy)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[(2R)-3-(hexadecyloxy)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C42H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,41H,6-7,9,11-13,15,17-19,21,23-40H2,1-5H3/b10-8-,16-14-,22-20-/t41-/m1/s1

InChI Key

AZHDIOOLUSYGPE-CAPSFDDTSA-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 (LMGP01020042 )

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.75	ALOGPS
logP	8.3	ChemAxon
logS	-7.5	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	39	ChemAxon
Refractivity	228.66 m³·mol⁻¹	ChemAxon
Polarizability	91.85 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]+	285.344	32859911
AllCCS	[M+H-H2O]+	285.141	32859911
AllCCS	[M+Na]+	285.543	32859911
AllCCS	[M+NH4]+	285.503	32859911
AllCCS	[M-H]-	275.912	32859911
AllCCS	[M+Na-2H]-	280.595	32859911
AllCCS	[M+HCOO]-	285.762	32859911
DeepCCS	[M+H]+	263.992	30932474
DeepCCS	[M-H]-	261.667	30932474
DeepCCS	[M-2H]-	294.551	30932474
DeepCCS	[M+Na]+	269.732	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 - Cyanidin 3,5-O-diglucoside 10V, Negative-QTOF	splash10-004i-0000000900-a51c0c4e915a1e5c331c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3,5-O-diglucoside 20V, Negative-QTOF	splash10-004i-0000000900-a51c0c4e915a1e5c331c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3,5-O-diglucoside 40V, Negative-QTOF	splash10-00or-0061201900-5c7cab0432945e2c96be	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3,5-O-diglucoside 10V, Positive-QTOF	splash10-0006-0000000900-0f2709050253a0bbab5d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3,5-O-diglucoside 20V, Positive-QTOF	splash10-0006-0000000900-0f2709050253a0bbab5d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3,5-O-diglucoside 40V, Positive-QTOF	splash10-001l-1900341600-323bf91cc194fb522a13	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24822859

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 Cyanidin 3,5-O-diglucoside (HMDB0304659)

MOL for HMDB0304659 (Cyanidin 3,5-O-diglucoside)

3D MOL for HMDB0304659 (Cyanidin 3,5-O-diglucoside)

3D SDF for HMDB0304659 (Cyanidin 3,5-O-diglucoside)

3D-SDF for HMDB0304659 (Cyanidin 3,5-O-diglucoside)

PDB for HMDB0304659 (Cyanidin 3,5-O-diglucoside)

3D PDB for HMDB0304659 (Cyanidin 3,5-O-diglucoside)

SMILES for HMDB0304659 (Cyanidin 3,5-O-diglucoside)

INCHI for HMDB0304659 (Cyanidin 3,5-O-diglucoside)

Structure for HMDB0304659 (Cyanidin 3,5-O-diglucoside)

3D Structure for HMDB0304659 (Cyanidin 3,5-O-diglucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra