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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-08 20:01:17 UTC

Update Date

2022-11-30 19:24:43 UTC

HMDB ID

HMDB0112830

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PS(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z))

Description

PS(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z)) is a phosphatidylserine. It is a glycerophospholipid in which a phosphorylserine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, phosphatidylserines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions. PS(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z)), in particular, consists of one chain of osbond acid at the C-1 position and one chain of eicosatetraenoic acid at the C-2 position. Phosphatidylserine or 1,2-diacyl-sn-glycero-3-phospho-L-serine is distributed widely among animals, plants, and microorganisms. Phosphatidylserine is an acidic (anionic) phospholipid with three ionizable groups (i.e. the phosphate moiety, the amino group and the carboxyl group). As with other acidic lipids, it exists in nature in salt form, but it has a high propensity to chelate calcium via the charged oxygen atoms of both the carboxyl and phosphate moieties, modifying the conformation of the polar head group. This interaction may be of considerable relevance to the biological function of phosphatidylserine. While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. Phosphatidylserines typically carry a net charge of -1 at physiological pH. They mostly have a palmitic or stearic acid on carbon 1 and a long chain unsaturated fatty acid (e.g. 18:2, 20:4 and 22:6) on carbon 2. PS biosynthesis involves an exchange reaction of serine for ethanolamine in PE.

Structure

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

PS(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z))
  Mrv1652309151723202D          

 62 61  0  0  1  0            999 V2000
   21.1276   -3.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2288   -4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5536   -4.5894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8784   -4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9038   -4.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2032   -4.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0267   -5.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5790   -4.1996    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.1892   -3.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9688   -4.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2541   -3.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9292   -4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6043   -3.8098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1413   -5.3987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3005   -3.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0978   -3.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3005   -2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1079   -4.4925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4888   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4888   -3.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7747   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0605   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3464   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5213   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8072   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0931   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2681   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5539   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8398   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0147   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3006   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5864   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7614   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0473   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3332   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5082   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7940   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6516   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3122   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3122   -6.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5981   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8839   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1698   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7415   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0273   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4882   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7741   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0600   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2349   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8066   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9816   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2675   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5534   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7283   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  1  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6 19  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13  1  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  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
 42  7  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
M  END

HMDB0112830
     RDKit          3D
PS(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z))
136135  0  0  0  0  0  0  0  0999 V2000
   -0.7486   -5.2380   -9.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219   -4.8509   -9.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054   -5.9540  -10.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4869   -6.5765   -9.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995   -6.2104   -7.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3680   -7.4279   -7.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266   -7.5071   -6.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5396   -6.3638   -5.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770   -6.1460   -4.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038   -5.0686   -3.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352   -3.8610   -4.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9360   -3.4834   -4.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009   -2.3301   -3.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737   -1.3520   -3.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441    0.0030   -3.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339    0.6932   -3.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729    2.0219   -4.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9897    2.8091   -3.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9088    3.0524   -2.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    3.8196   -1.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0527    4.4170   -2.8672 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0844    3.8881   -0.6757 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964    4.5803   -0.4765 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8688    5.5678    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305    6.1611    0.7668 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1427    7.0841    1.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641    7.5546    2.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764    7.4617    1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1619    7.0876    2.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719    7.3268    2.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4046    6.2858    2.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9848    4.9231    2.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9674    4.0532    1.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5806    2.9614    1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5288    2.3258    2.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9037    1.0711    2.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7313    0.7724    3.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1635    1.6565    4.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0822    0.7395    5.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9371    0.4990    6.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9031    1.0732    7.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0012    0.0501    8.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6904    0.0485    8.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822    1.1139    7.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013    0.6734    6.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418   -0.2154    6.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9294   -0.6160    5.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022   -1.4463    6.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982    3.5092   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    2.6963    0.7570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002    1.4776    0.9464 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.4795    1.4800    2.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4749    1.7806    0.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5773   -0.0374    0.6332 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -1.0419    1.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8946   -2.2912    1.0549 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5540   -3.4416    1.8365 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3595   -2.0299    1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159   -2.7354    1.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596   -0.9472    0.5676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678   -5.1988  -10.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9983   -6.1846   -9.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134   -4.4302   -9.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900   -4.4725   -8.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8760   -4.0243  -10.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5238   -6.3009  -11.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759   -7.3768   -9.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8227   -6.0547   -7.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2326   -5.3042   -7.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9460   -8.3697   -7.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -8.4586   -5.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5475   -6.7205   -6.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7261   -5.5240   -6.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699   -7.0246   -3.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1300   -5.1059   -2.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790   -4.0913   -5.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8087   -3.0528   -4.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7510   -4.1614   -4.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565   -2.0718   -3.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3399   -1.1126   -2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1334   -1.6415   -3.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4566    0.6310   -3.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3384   -0.1524   -5.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128    0.7337   -2.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4649    0.0136   -3.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344    2.5634   -4.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9545    1.7974   -5.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8919    2.2142   -3.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0515    3.7500   -4.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9252    2.0965   -1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
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 60136  1  0
M  END

PS(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z))
  Mrv1652309151723202D          

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 59 60  2  0  0  0  0
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 61 62  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0112830

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C48H76NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,22,24,26-29,33,35,44-45H,3-5,7,9-10,15-16,21,23,25,30-32,34,36-43,49H2,1-2H3,(H,52,53)(H,54,55)/b8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,28-26-,29-27-,35-33-/t44-,45+/m1/s1

> <INCHI_KEY>
GTXANKIFLLUONJ-OAMNLSDQSA-N

> <FORMULA>
C48H76NO10P

> <MOLECULAR_WEIGHT>
858.107

> <EXACT_MASS>
857.520684649

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
96.74108155035452

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
10.68189850556905

> <ALOGPS_LOGS>
-7.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.1783960156533424

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991702005

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850063

> <JCHEM_POLAR_SURFACE_AREA>
171.68

> <JCHEM_REFRACTIVITY>
252.89320000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.98e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxy(hydroxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0112830
     RDKit          3D
PS(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z))
136135  0  0  0  0  0  0  0  0999 V2000
   -0.7486   -5.2380   -9.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219   -4.8509   -9.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 15-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PS(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z))  
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-SEP-17         0                                  
HETATM    1  H   UNK     0      39.438  -5.837   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      34.027  -7.839   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.767  -8.567   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.506  -7.839   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      35.287  -8.567   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      30.246  -8.567   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      31.783 -10.022   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0      36.547  -7.839   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0      35.820  -6.579   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      37.275  -9.100   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      37.808  -7.112   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      39.068  -7.839   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      40.328  -7.112   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      33.864 -10.078   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0      41.628  -5.967   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      43.116  -6.829   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      41.628  -4.390   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      41.268  -8.386   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      28.912  -7.797   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      28.912  -6.357   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      27.579  -8.568   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.246  -7.797   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.913  -8.568   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.373  -8.568   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.040  -7.797   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.707  -8.568   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.167  -8.568   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.834  -7.797   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.501  -8.568   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.961  -8.568   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.628  -7.797   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.295  -8.568   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.755  -8.568   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.422  -7.797   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.089  -8.568   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.549  -8.568   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.216  -7.797   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.882  -8.568   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.549  -7.797   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.216  -8.568   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.117  -7.797   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      30.449 -10.792   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      30.449 -12.232   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      29.116 -10.021   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      27.783 -10.792   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      26.450 -10.021   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      25.117 -10.792   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      23.784 -10.021   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      22.451 -10.792   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      21.118 -10.021   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      19.578 -10.021   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      18.245 -10.792   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      16.912 -10.021   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      15.372 -10.021   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      14.039 -10.792   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.706 -10.021   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      11.166 -10.021   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       9.833 -10.792   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.500 -10.021   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       6.960 -10.021   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       5.626 -10.792   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       4.293 -10.021   0.000  0.00  0.00           C+0
CONECT    1   13                                                            
CONECT    2    3    5                                                       
CONECT    3    2    7   14    4                                             
CONECT    4    3    6                                                       
CONECT    5    2    8                                                       
CONECT    6    4   19                                                       
CONECT    7    3   42                                                       
CONECT    8    5    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   15   18    1                                             
CONECT   14    3                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13                                                            
CONECT   19    6   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42    7   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  122    0
END

COMPND    HMDB0112830
HETATM    1  C1  UNL     1      -0.749  -5.238  -9.862  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.722  -4.851  -9.709  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.605  -5.954 -10.111  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.487  -6.576  -9.357  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.700  -6.210  -7.925  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.368  -7.428  -7.141  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.427  -7.507  -6.250  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.540  -6.364  -5.886  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.677  -6.146  -4.428  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.104  -5.069  -3.822  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.535  -3.861  -4.540  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.936  -3.483  -4.183  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.201  -2.330  -3.613  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.174  -1.352  -3.290  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.344   0.003  -3.951  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.634   0.693  -3.503  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.773   2.022  -4.174  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.990   2.809  -3.728  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.909   3.052  -2.218  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.647   3.820  -1.948  1.00  0.00           C  
HETATM   21  O1  UNL     1       3.053   4.417  -2.867  1.00  0.00           O  
HETATM   22  O2  UNL     1       3.084   3.888  -0.676  1.00  0.00           O  
HETATM   23  C21 UNL     1       1.896   4.580  -0.476  1.00  0.00           C  
HETATM   24  C22 UNL     1       1.869   5.568   0.632  1.00  0.00           C  
HETATM   25  O3  UNL     1       0.630   6.161   0.767  1.00  0.00           O  
HETATM   26  C23 UNL     1       0.143   7.084   1.632  1.00  0.00           C  
HETATM   27  O4  UNL     1       0.864   7.555   2.505  1.00  0.00           O  
HETATM   28  C24 UNL     1      -1.276   7.462   1.445  1.00  0.00           C  
HETATM   29  C25 UNL     1      -2.162   7.088   2.625  1.00  0.00           C  
HETATM   30  C26 UNL     1      -3.572   7.327   2.203  1.00  0.00           C  
HETATM   31  C27 UNL     1      -4.405   6.286   2.170  1.00  0.00           C  
HETATM   32  C28 UNL     1      -3.985   4.923   2.549  1.00  0.00           C  
HETATM   33  C29 UNL     1      -3.967   4.053   1.371  1.00  0.00           C  
HETATM   34  C30 UNL     1      -4.581   2.961   1.116  1.00  0.00           C  
HETATM   35  C31 UNL     1      -5.529   2.326   2.080  1.00  0.00           C  
HETATM   36  C32 UNL     1      -4.904   1.071   2.503  1.00  0.00           C  
HETATM   37  C33 UNL     1      -4.731   0.772   3.759  1.00  0.00           C  
HETATM   38  C34 UNL     1      -5.163   1.657   4.907  1.00  0.00           C  
HETATM   39  C35 UNL     1      -6.082   0.739   5.657  1.00  0.00           C  
HETATM   40  C36 UNL     1      -5.937   0.499   6.896  1.00  0.00           C  
HETATM   41  C37 UNL     1      -4.903   1.073   7.756  1.00  0.00           C  
HETATM   42  C38 UNL     1      -4.001   0.050   8.305  1.00  0.00           C  
HETATM   43  C39 UNL     1      -2.690   0.048   8.188  1.00  0.00           C  
HETATM   44  C40 UNL     1      -1.982   1.114   7.470  1.00  0.00           C  
HETATM   45  C41 UNL     1      -1.101   0.673   6.337  1.00  0.00           C  
HETATM   46  C42 UNL     1       0.042  -0.215   6.859  1.00  0.00           C  
HETATM   47  C43 UNL     1       0.929  -0.616   5.705  1.00  0.00           C  
HETATM   48  C44 UNL     1       2.102  -1.446   6.136  1.00  0.00           C  
HETATM   49  C45 UNL     1       0.798   3.509  -0.310  1.00  0.00           C  
HETATM   50  O5  UNL     1       1.071   2.696   0.757  1.00  0.00           O  
HETATM   51  P1  UNL     1      -0.100   1.478   0.946  1.00  0.00           P  
HETATM   52  O6  UNL     1      -0.480   1.480   2.410  1.00  0.00           O  
HETATM   53  O7  UNL     1      -1.475   1.781   0.045  1.00  0.00           O  
HETATM   54  O8  UNL     1       0.577  -0.037   0.633  1.00  0.00           O  
HETATM   55  C46 UNL     1       0.115  -1.042   1.485  1.00  0.00           C  
HETATM   56  C47 UNL     1       0.895  -2.291   1.055  1.00  0.00           C  
HETATM   57  N1  UNL     1       0.554  -3.442   1.837  1.00  0.00           N  
HETATM   58  C48 UNL     1       2.359  -2.030   1.226  1.00  0.00           C  
HETATM   59  O9  UNL     1       3.116  -2.735   1.940  1.00  0.00           O  
HETATM   60  O10 UNL     1       2.960  -0.947   0.568  1.00  0.00           O  
HETATM   61  H1  UNL     1      -1.068  -5.199 -10.913  1.00  0.00           H  
HETATM   62  H2  UNL     1      -0.998  -6.185  -9.364  1.00  0.00           H  
HETATM   63  H3  UNL     1      -1.313  -4.430  -9.313  1.00  0.00           H  
HETATM   64  H4  UNL     1       0.890  -4.472  -8.712  1.00  0.00           H  
HETATM   65  H5  UNL     1       0.876  -4.024 -10.451  1.00  0.00           H  
HETATM   66  H6  UNL     1       1.524  -6.301 -11.150  1.00  0.00           H  
HETATM   67  H7  UNL     1       3.076  -7.377  -9.770  1.00  0.00           H  
HETATM   68  H8  UNL     1       3.823  -6.055  -7.798  1.00  0.00           H  
HETATM   69  H9  UNL     1       2.233  -5.304  -7.596  1.00  0.00           H  
HETATM   70  H10 UNL     1       2.946  -8.370  -7.307  1.00  0.00           H  
HETATM   71  H11 UNL     1       1.225  -8.459  -5.694  1.00  0.00           H  
HETATM   72  H12 UNL     1      -0.548  -6.721  -6.075  1.00  0.00           H  
HETATM   73  H13 UNL     1       0.726  -5.524  -6.529  1.00  0.00           H  
HETATM   74  H14 UNL     1       0.370  -7.025  -3.785  1.00  0.00           H  
HETATM   75  H15 UNL     1       1.130  -5.106  -2.706  1.00  0.00           H  
HETATM   76  H16 UNL     1       1.579  -4.091  -5.653  1.00  0.00           H  
HETATM   77  H17 UNL     1       0.809  -3.053  -4.472  1.00  0.00           H  
HETATM   78  H18 UNL     1       3.751  -4.161  -4.391  1.00  0.00           H  
HETATM   79  H19 UNL     1       4.256  -2.072  -3.351  1.00  0.00           H  
HETATM   80  H20 UNL     1       2.340  -1.113  -2.168  1.00  0.00           H  
HETATM   81  H21 UNL     1       1.133  -1.642  -3.326  1.00  0.00           H  
HETATM   82  H22 UNL     1       1.457   0.631  -3.728  1.00  0.00           H  
HETATM   83  H23 UNL     1       2.338  -0.152  -5.046  1.00  0.00           H  
HETATM   84  H24 UNL     1       3.613   0.734  -2.415  1.00  0.00           H  
HETATM   85  H25 UNL     1       4.465   0.014  -3.815  1.00  0.00           H  
HETATM   86  H26 UNL     1       2.834   2.563  -4.139  1.00  0.00           H  
HETATM   87  H27 UNL     1       3.955   1.797  -5.264  1.00  0.00           H  
HETATM   88  H28 UNL     1       5.892   2.214  -3.946  1.00  0.00           H  
HETATM   89  H29 UNL     1       5.052   3.750  -4.293  1.00  0.00           H  
HETATM   90  H30 UNL     1       4.925   2.097  -1.697  1.00  0.00           H  
HETATM   91  H31 UNL     1       5.763   3.650  -1.867  1.00  0.00           H  
HETATM   92  H32 UNL     1       1.608   5.095  -1.442  1.00  0.00           H  
HETATM   93  H33 UNL     1       2.088   5.026   1.600  1.00  0.00           H  
HETATM   94  H34 UNL     1       2.692   6.315   0.532  1.00  0.00           H  
HETATM   95  H35 UNL     1      -1.276   8.595   1.416  1.00  0.00           H  
HETATM   96  H36 UNL     1      -1.685   7.168   0.470  1.00  0.00           H  
HETATM   97  H37 UNL     1      -1.913   6.175   3.096  1.00  0.00           H  
HETATM   98  H38 UNL     1      -1.971   7.903   3.397  1.00  0.00           H  
HETATM   99  H39 UNL     1      -3.899   8.300   1.933  1.00  0.00           H  
HETATM  100  H40 UNL     1      -5.432   6.420   1.855  1.00  0.00           H  
HETATM  101  H41 UNL     1      -3.082   4.805   3.130  1.00  0.00           H  
HETATM  102  H42 UNL     1      -4.806   4.600   3.280  1.00  0.00           H  
HETATM  103  H43 UNL     1      -3.286   4.427   0.553  1.00  0.00           H  
HETATM  104  H44 UNL     1      -4.433   2.426   0.154  1.00  0.00           H  
HETATM  105  H45 UNL     1      -6.413   2.028   1.436  1.00  0.00           H  
HETATM  106  H46 UNL     1      -5.901   3.011   2.802  1.00  0.00           H  
HETATM  107  H47 UNL     1      -4.579   0.371   1.744  1.00  0.00           H  
HETATM  108  H48 UNL     1      -4.253  -0.155   4.038  1.00  0.00           H  
HETATM  109  H49 UNL     1      -4.226   1.881   5.435  1.00  0.00           H  
HETATM  110  H50 UNL     1      -5.763   2.508   4.634  1.00  0.00           H  
HETATM  111  H51 UNL     1      -6.887   0.285   5.053  1.00  0.00           H  
HETATM  112  H52 UNL     1      -6.635  -0.213   7.409  1.00  0.00           H  
HETATM  113  H53 UNL     1      -5.509   1.511   8.669  1.00  0.00           H  
HETATM  114  H54 UNL     1      -4.441   1.982   7.371  1.00  0.00           H  
HETATM  115  H55 UNL     1      -4.419  -0.811   8.873  1.00  0.00           H  
HETATM  116  H56 UNL     1      -2.109  -0.791   8.651  1.00  0.00           H  
HETATM  117  H57 UNL     1      -2.603   1.966   7.218  1.00  0.00           H  
HETATM  118  H58 UNL     1      -1.239   1.540   8.243  1.00  0.00           H  
HETATM  119  H59 UNL     1      -1.684   0.164   5.573  1.00  0.00           H  
HETATM  120  H60 UNL     1      -0.668   1.602   5.876  1.00  0.00           H  
HETATM  121  H61 UNL     1      -0.409  -1.145   7.264  1.00  0.00           H  
HETATM  122  H62 UNL     1       0.589   0.292   7.664  1.00  0.00           H  
HETATM  123  H63 UNL     1       1.287   0.308   5.182  1.00  0.00           H  
HETATM  124  H64 UNL     1       0.308  -1.209   4.998  1.00  0.00           H  
HETATM  125  H65 UNL     1       2.119  -2.465   5.733  1.00  0.00           H  
HETATM  126  H66 UNL     1       2.234  -1.488   7.246  1.00  0.00           H  
HETATM  127  H67 UNL     1       3.041  -0.930   5.767  1.00  0.00           H  
HETATM  128  H68 UNL     1       0.662   2.938  -1.246  1.00  0.00           H  
HETATM  129  H69 UNL     1      -0.134   4.056  -0.105  1.00  0.00           H  
HETATM  130  H70 UNL     1      -1.369   1.523  -0.892  1.00  0.00           H  
HETATM  131  H71 UNL     1       0.311  -0.866   2.548  1.00  0.00           H  
HETATM  132  H72 UNL     1      -0.957  -1.267   1.337  1.00  0.00           H  
HETATM  133  H73 UNL     1       0.662  -2.519  -0.016  1.00  0.00           H  
HETATM  134  H74 UNL     1      -0.456  -3.487   2.100  1.00  0.00           H  
HETATM  135  H75 UNL     1       0.874  -4.294   1.288  1.00  0.00           H  
HETATM  136  H76 UNL     1       3.898  -0.997   0.250  1.00  0.00           H  
CONECT    1    2   61   62   63
CONECT    2    3   64   65
CONECT    3    4    4   66
CONECT    4    5   67
CONECT    5    6   68   69
CONECT    6    7    7   70
CONECT    7    8   71
CONECT    8    9   72   73
CONECT    9   10   10   74
CONECT   10   11   75
CONECT   11   12   76   77
CONECT   12   13   13   78
CONECT   13   14   79
CONECT   14   15   80   81
CONECT   15   16   82   83
CONECT   16   17   84   85
CONECT   17   18   86   87
CONECT   18   19   88   89
CONECT   19   20   90   91
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   49   92
CONECT   24   25   93   94
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   95   96
CONECT   29   30   97   98
CONECT   30   31   31   99
CONECT   31   32  100
CONECT   32   33  101  102
CONECT   33   34   34  103
CONECT   34   35  104
CONECT   35   36  105  106
CONECT   36   37   37  107
CONECT   37   38  108
CONECT   38   39  109  110
CONECT   39   40   40  111
CONECT   40   41  112
CONECT   41   42  113  114
CONECT   42   43   43  115
CONECT   43   44  116
CONECT   44   45  117  118
CONECT   45   46  119  120
CONECT   46   47  121  122
CONECT   47   48  123  124
CONECT   48  125  126  127
CONECT   49   50  128  129
CONECT   50   51
CONECT   51   52   52   53   54
CONECT   53  130
CONECT   54   55
CONECT   55   56  131  132
CONECT   56   57   58  133
CONECT   57  134  135
CONECT   58   59   59   60
CONECT   60  136
END

HMDB0112830
     RDKit          3D
PS(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z))
136135  0  0  0  0  0  0  0  0999 V2000
   -0.7486   -5.2380   -9.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219   -4.8509   -9.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054   -5.9540  -10.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4869   -6.5765   -9.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995   -6.2104   -7.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3680   -7.4279   -7.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266   -7.5071   -6.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5396   -6.3638   -5.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770   -6.1460   -4.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038   -5.0686   -3.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352   -3.8610   -4.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9360   -3.4834   -4.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009   -2.3301   -3.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737   -1.3520   -3.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441    0.0030   -3.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339    0.6932   -3.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729    2.0219   -4.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9897    2.8091   -3.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9088    3.0524   -2.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    3.8196   -1.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0527    4.4170   -2.8672 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0844    3.8881   -0.6757 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964    4.5803   -0.4765 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8688    5.5678    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305    6.1611    0.7668 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1427    7.0841    1.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641    7.5546    2.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764    7.4617    1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1619    7.0876    2.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719    7.3268    2.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4046    6.2858    2.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-osbondoyl-2-eicosatetraenoyl-sn-glycero-3-phosphoserine	SMPDB, HMDB
PS(22:5/20:4)	SMPDB, HMDB
PS(22:5n6/20:4n3)	SMPDB, HMDB
PS(22:5w6/20:4w3)	SMPDB, HMDB
PS(42:9)	SMPDB, HMDB
Pser(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z))	SMPDB, HMDB
Pser(22:5/20:4)	SMPDB, HMDB
Pser(22:5n6/20:4n3)	SMPDB, HMDB
Pser(22:5w6/20:4w3)	SMPDB, HMDB
Pser(42:9)	SMPDB, HMDB
Phosphatidylserine(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z))	SMPDB, HMDB
Phosphatidylserine(22:5/20:4)	SMPDB, HMDB
Phosphatidylserine(22:5n6/20:4n3)	SMPDB, HMDB
Phosphatidylserine(22:5w6/20:4w3)	SMPDB, HMDB
Phosphatidylserine(42:9)	SMPDB, HMDB
PS(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z))	SMPDB
PSer(42:9)	Lipid Annotator
PS(42:9)	Lipid Annotator
1-osbondoyl-2-eicsoatetraenoyl-sn-glycero-3-phosphoserine	Lipid Annotator, HMDB
PSer(22:5/20:4)	Lipid Annotator
PS(22:5/20:4)	Lipid Annotator
Phosphatidylserine(22:5/20:4)	Lipid Annotator
1-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-2-(8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phosphoserine	Lipid Annotator, HMDB
(2S)-2-amino-3-({[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoate	Generator, HMDB

Chemical Formula

C₄₈H₇₆NO₁₀P

Average Molecular Weight

858.107

Monoisotopic Molecular Weight

857.520684649

IUPAC Name

(2S)-2-amino-3-({[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid

Traditional Name

(2S)-2-amino-3-{[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxy(hydroxy)phosphoryl]oxy}propanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)C(O)=O

InChI Identifier

InChI=1S/C48H76NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,22,24,26-29,33,35,44-45H,3-5,7,9-10,15-16,21,23,25,30-32,34,36-43,49H2,1-2H3,(H,52,53)(H,54,55)/b8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,28-26-,29-27-,35-33-/t44-,45+/m1/s1

InChI Key

GTXANKIFLLUONJ-OAMNLSDQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylserines. These are glycerophosphoserines in which two fatty acids are bonded to the glycerol moiety through ester linkages. As is the case with diacylglycerols, phosphatidylserines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoserines

Direct Parent

Phosphatidylserines

Alternative Parents

Substituents

Diacyl-glycerol-3-phosphoserine
Alpha-amino acid
Alpha-amino acid or derivatives
L-alpha-amino acid
Tricarboxylic acid or derivatives
Phosphoethanolamine
Fatty acid ester
Dialkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Amino acid
Amino acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Primary aliphatic amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Carbonyl group
Organic oxide
Primary amine
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

endoplasmic reticulum (HMDB: HMDB0112830)

golgi apparatus membrane (HMDB: HMDB0112830)
cell membrane (HMDB: HMDB0112830)

Cell

All cells and tissues (HMDB: HMDB0112830)

Process

Naturally occurring process

Nutrient (PMID: 15979148)

Physical Properties

State

Solid

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	5.1	ALOGPS
logP	10.68	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	1.47	ChemAxon
pKa (Strongest Basic)	9.38	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	171.68 Å²	ChemAxon
Rotatable Bond Count	41	ChemAxon
Refractivity	252.89 m³·mol⁻¹	ChemAxon
Polarizability	96.74 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
DeepCCS	[M+H]+	292.254	30932474
DeepCCS	[M-H]-	289.877	30932474
DeepCCS	[M-2H]-	323.65	30932474
DeepCCS	[M+Na]+	298.284	30932474
AllCCS	[M+H]+	298.5	32859911
AllCCS	[M+H-H2O]+	298.5	32859911
AllCCS	[M+NH4]+	298.5	32859911
AllCCS	[M+Na]+	298.5	32859911
AllCCS	[M-H]-	300.7	32859911
AllCCS	[M+Na-2H]-	308.0	32859911
AllCCS	[M+HCOO]-	316.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PS(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z))	[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)C(O)=O	6449.7	Standard polar	33892256
PS(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z))	[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)C(O)=O	5257.4	Standard non polar	33892256
PS(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z))	[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)C(O)=O	6097.8	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z)) 10V, Positive-QTOF	splash10-001l-0000001690-c36f1bff88e8a5d985b9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z)) 20V, Positive-QTOF	splash10-001i-0000000290-b9e7c58f4d17130e834f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z)) 40V, Positive-QTOF	splash10-0a4i-0090003310-ce9c028043cb48f10f51	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z)) 10V, Negative-QTOF	splash10-0a4i-0000000090-0a9c43ee86c55930e281	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z)) 20V, Negative-QTOF	splash10-0a4i-0000000190-b59dbe029fe0f0ddfc8d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z)) 40V, Negative-QTOF	splash10-0ldi-0007900530-4757a2bfd3968c08d6d4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z)) 10V, Positive-QTOF	splash10-0a4i-0000001090-eea8f8930a9d5c7bea83	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z)) 20V, Positive-QTOF	splash10-05fr-0003069160-ce772c86dc3adaf12063	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z)) 40V, Positive-QTOF	splash10-00di-0003069110-f919b385b3cfdcf95886	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z)) 10V, Positive-QTOF	splash10-03vi-0000009990-2b184d2d98081c3ef99c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z)) 20V, Positive-QTOF	splash10-03vo-0900009990-bd861168a98576d0903c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z)) 40V, Positive-QTOF	splash10-03vo-0900009990-bd861168a98576d0903c	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Phosphatidylcholine Biosynthesis PC(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z))		Not Available
Phosphatidylethanolamine Biosynthesis PE(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z))		Not Available

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131819961

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 PS(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z)) (HMDB0112830)

MOL for HMDB0112830 (PS(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z)))

3D MOL for HMDB0112830 (PS(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z)))

3D SDF for HMDB0112830 (PS(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z)))

3D-SDF for HMDB0112830 (PS(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z)))

PDB for HMDB0112830 (PS(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z)))

3D PDB for HMDB0112830 (PS(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z)))

SMILES for HMDB0112830 (PS(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z)))

INCHI for HMDB0112830 (PS(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z)))

Structure for HMDB0112830 (PS(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z)))

3D Structure for HMDB0112830 (PS(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra