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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-08 17:05:49 UTC

Update Date

2022-11-30 19:24:27 UTC

HMDB ID

HMDB0112296

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PS(14:0/20:2(11Z,14Z))

Description

PS(14:0/20:2(11Z,14Z)) 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(14:0/20:2(11Z,14Z)), in particular, consists of one chain of myristic acid at the C-1 position and one chain of eicosadienoic 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(14:0/20:2(11Z,14Z))
  Mrv1652309151722522D          

 54 53  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
   12.6322   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9181   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2039   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4898   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7757   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0615   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3474   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6333   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9191   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2050   -4.5900    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
   10.5991   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8850   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1708   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3458   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6317   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9175   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0925   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3784   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9501   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2360   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5218   -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  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  7  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  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

HMDB0112296
     RDKit          3D
PS(14:0/20:2(11Z,14Z))
126125  0  0  0  0  0  0  0  0999 V2000
   12.9589    2.8237   -3.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7239    1.3901   -2.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0228    1.3888   -1.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8265   -0.0465   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1308   -0.2017    0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8928    0.4245    1.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4146    1.3941    2.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0449    1.9880    2.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3098    1.7733    3.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2024    1.1055    3.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5594    0.4803    2.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4462   -0.9894    2.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8945   -1.7687    1.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5258   -1.6322    0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0530   -0.3283    0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049   -0.5485   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830    0.7445   -0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    1.8321    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2332    1.4069    1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8452    1.1842    1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981    2.0415    0.3852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881   -0.0360    1.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312   -0.2218    0.8073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0484   -0.7315    1.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3502   -0.8573    1.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4145   -1.3621    2.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1373   -1.6987    3.2711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7946   -1.5142    1.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9772   -0.6293    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4065   -0.7862   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5467    0.1156   -1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3769    1.5501   -1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2821    2.5150   -0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9224    2.2412    0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0997    1.3427    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2001    2.0379   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5861    3.3338    0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6924    3.9797   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9120    3.0953   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5167    2.7627    0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1436   -1.2898   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3629   -0.9752   -1.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4809   -2.2400   -2.4802 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.8787   -2.8149   -2.8071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1070   -1.5633   -3.9187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5174   -3.4107   -1.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392   -4.6089   -2.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3769   -5.6509   -1.9724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0593   -5.9304   -0.5881 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087   -6.8926   -2.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4229   -6.9564   -3.9954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -8.0439   -2.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7099    3.3325   -2.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9696    3.3247   -2.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2747    2.8384   -4.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1178    0.9120   -3.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6918    0.8581   -2.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0478    1.9033   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6626    1.8847   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8468   -0.5118   -0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2793   -0.6003   -1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1553   -1.3203    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0620    0.0399    0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9184    0.0824    1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0333    1.8081    3.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5616    1.7857    1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2735    3.1163    2.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    2.2021    4.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6682    0.9549    4.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9465    0.7578    1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5111    0.9241    2.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4904   -1.3882    2.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8715   -1.1856    3.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5988   -1.5858    0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0919   -2.8921    1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7618   -1.9077    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2997   -2.3977    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9090    0.4024    1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6447    0.0514   -0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0423   -0.9562    0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5870   -1.2869   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660    0.6495   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7515    1.0586   -1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0679    2.1549    0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570    2.7088   -0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841    0.4939    2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723    2.2752    2.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5125    0.6903    0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730   -1.7715    2.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -0.0429    2.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8723   -2.5855    1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5645   -1.3716    2.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3150   -1.0530   -0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7551    0.3831    0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1308   -0.6525    0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5342   -1.8468   -0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8494   -0.2837   -2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5653   -0.0894   -1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3413    1.7589   -0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1140    2.0021   -2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0671    2.8804   -1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6714    3.4944   -0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1778    1.7496    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
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 52126  1  0
M  END

PS(14:0/20:2(11Z,14Z))
  Mrv1652309151722522D          

 54 53  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
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 34  7  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0112296

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H74NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-14-12-10-8-6-4-2/h11,13,16-17,36-37H,3-10,12,14-15,18-35,41H2,1-2H3,(H,44,45)(H,46,47)/b13-11-,17-16-/t36-,37+/m1/s1

> <INCHI_KEY>
SVXKNNYDGVEJKV-MUCYIZALSA-N

> <FORMULA>
C40H74NO10P

> <MOLECULAR_WEIGHT>
760.003

> <EXACT_MASS>
759.505034585

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
89.24268367763644

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({hydroxy[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-(tetradecanoyloxy)propoxy]phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
9.658800782232603

> <ALOGPS_LOGS>
-6.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.178396015655446

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991787523

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850063

> <JCHEM_POLAR_SURFACE_AREA>
171.68

> <JCHEM_REFRACTIVITY>
208.269

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.71e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[hydroxy((2R)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-(tetradecanoyloxy)propoxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0112296
     RDKit          3D
PS(14:0/20:2(11Z,14Z))
126125  0  0  0  0  0  0  0  0999 V2000
   12.9589    2.8237   -3.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7239    1.3901   -2.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0228    1.3888   -1.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8265   -0.0465   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1308   -0.2017    0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8928    0.4245    1.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4146    1.3941    2.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0449    1.9880    2.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3098    1.7733    3.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2024    1.1055    3.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5594    0.4803    2.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9696    3.3247   -2.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2747    2.8384   -4.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1178    0.9120   -3.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6918    0.8581   -2.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6626    1.8847   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5570    2.7088   -0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841    0.4939    2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723    2.2752    2.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7730   -1.7715    2.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -0.0429    2.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8723   -2.5855    1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5645   -1.3716    2.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3150   -1.0530   -0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7551    0.3831    0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1308   -0.6525    0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5342   -1.8468   -0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8494   -0.2837   -2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5653   -0.0894   -1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1140    2.0021   -2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0671    2.8804   -1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1778    1.7496    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.9044    2.2060   -1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6953    4.0309    0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8612    3.1796    1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9293    4.9720    0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3282    4.1354   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7230    2.1709   -1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6938    3.6551   -1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6144    2.6575    0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1487    1.7710    1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3776    3.5749    1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1589   -1.4983   -0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8963   -2.0279   -4.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0251   -5.8875   -0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3920   -6.9029   -0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9045   -8.0995   -1.5833 H   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(14:0/20:2(11Z,14Z))                            
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      23.580  -7.797   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.247  -8.568   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.914  -7.797   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.581  -8.568   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.248  -7.797   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.915  -8.568   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.582  -7.797   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.249  -8.568   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.916  -7.797   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.583  -8.568   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      30.449 -10.792   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      30.449 -12.232   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      29.116 -10.021   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      27.783 -10.792   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      26.450 -10.021   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.117 -10.792   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      23.784 -10.021   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.451 -10.792   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.118 -10.021   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      19.785 -10.792   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.452 -10.021   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.119 -10.792   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.579 -10.792   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.246 -10.021   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.913 -10.792   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.373 -10.792   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.040 -10.021   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.707 -10.792   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.373 -10.021   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.040 -10.792   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.707 -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   34                                                       
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                                                            
CONECT   34    7   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   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  106    0
END

COMPND    HMDB0112296
HETATM    1  C1  UNL     1      12.959   2.824  -3.018  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.724   1.390  -2.541  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.023   1.389  -1.201  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.827  -0.046  -0.801  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.131  -0.202   0.544  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.893   0.424   1.630  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.415   1.394   2.376  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.045   1.988   2.223  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.310   1.773   3.465  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.202   1.105   3.551  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.559   0.480   2.360  1.00  0.00           C  
HETATM   12  C12 UNL     1       7.446  -0.989   2.487  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.894  -1.769   1.368  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.526  -1.632   0.887  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.053  -0.328   0.336  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.605  -0.548  -0.162  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.083   0.744  -0.705  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.079   1.832   0.354  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.233   1.407   1.522  1.00  0.00           C  
HETATM   20  C20 UNL     1       0.845   1.184   1.029  1.00  0.00           C  
HETATM   21  O1  UNL     1       0.198   2.041   0.385  1.00  0.00           O  
HETATM   22  O2  UNL     1       0.188  -0.036   1.274  1.00  0.00           O  
HETATM   23  C21 UNL     1      -1.131  -0.222   0.807  1.00  0.00           C  
HETATM   24  C22 UNL     1      -2.048  -0.732   1.892  1.00  0.00           C  
HETATM   25  O3  UNL     1      -3.350  -0.857   1.323  1.00  0.00           O  
HETATM   26  C23 UNL     1      -4.415  -1.362   2.077  1.00  0.00           C  
HETATM   27  O4  UNL     1      -4.137  -1.699   3.271  1.00  0.00           O  
HETATM   28  C24 UNL     1      -5.795  -1.514   1.560  1.00  0.00           C  
HETATM   29  C25 UNL     1      -5.977  -0.629   0.325  1.00  0.00           C  
HETATM   30  C26 UNL     1      -7.407  -0.786  -0.210  1.00  0.00           C  
HETATM   31  C27 UNL     1      -7.547   0.116  -1.386  1.00  0.00           C  
HETATM   32  C28 UNL     1      -7.377   1.550  -1.217  1.00  0.00           C  
HETATM   33  C29 UNL     1      -8.282   2.515  -0.621  1.00  0.00           C  
HETATM   34  C30 UNL     1      -8.922   2.241   0.680  1.00  0.00           C  
HETATM   35  C31 UNL     1     -10.100   1.343   0.603  1.00  0.00           C  
HETATM   36  C32 UNL     1     -11.200   2.038  -0.222  1.00  0.00           C  
HETATM   37  C33 UNL     1     -11.586   3.334   0.432  1.00  0.00           C  
HETATM   38  C34 UNL     1     -12.692   3.980  -0.384  1.00  0.00           C  
HETATM   39  C35 UNL     1     -13.912   3.095  -0.465  1.00  0.00           C  
HETATM   40  C36 UNL     1     -14.517   2.763   0.859  1.00  0.00           C  
HETATM   41  C37 UNL     1      -1.144  -1.290  -0.276  1.00  0.00           C  
HETATM   42  O5  UNL     1      -0.363  -0.975  -1.370  1.00  0.00           O  
HETATM   43  P1  UNL     1      -0.481  -2.240  -2.480  1.00  0.00           P  
HETATM   44  O6  UNL     1       0.879  -2.815  -2.807  1.00  0.00           O  
HETATM   45  O7  UNL     1      -1.107  -1.563  -3.919  1.00  0.00           O  
HETATM   46  O8  UNL     1      -1.517  -3.411  -1.852  1.00  0.00           O  
HETATM   47  C38 UNL     1      -1.439  -4.609  -2.551  1.00  0.00           C  
HETATM   48  C39 UNL     1      -2.377  -5.651  -1.972  1.00  0.00           C  
HETATM   49  N1  UNL     1      -2.059  -5.930  -0.588  1.00  0.00           N  
HETATM   50  C40 UNL     1      -2.209  -6.893  -2.755  1.00  0.00           C  
HETATM   51  O9  UNL     1      -2.423  -6.956  -3.995  1.00  0.00           O  
HETATM   52  O10 UNL     1      -1.795  -8.044  -2.090  1.00  0.00           O  
HETATM   53  H1  UNL     1      13.710   3.332  -2.371  1.00  0.00           H  
HETATM   54  H2  UNL     1      11.970   3.325  -2.965  1.00  0.00           H  
HETATM   55  H3  UNL     1      13.275   2.838  -4.061  1.00  0.00           H  
HETATM   56  H4  UNL     1      12.118   0.912  -3.331  1.00  0.00           H  
HETATM   57  H5  UNL     1      13.692   0.858  -2.451  1.00  0.00           H  
HETATM   58  H6  UNL     1      11.048   1.903  -1.356  1.00  0.00           H  
HETATM   59  H7  UNL     1      12.663   1.885  -0.456  1.00  0.00           H  
HETATM   60  H8  UNL     1      12.847  -0.512  -0.761  1.00  0.00           H  
HETATM   61  H9  UNL     1      11.279  -0.600  -1.582  1.00  0.00           H  
HETATM   62  H10 UNL     1      11.155  -1.320   0.732  1.00  0.00           H  
HETATM   63  H11 UNL     1      10.062   0.040   0.498  1.00  0.00           H  
HETATM   64  H12 UNL     1      12.918   0.082   1.850  1.00  0.00           H  
HETATM   65  H13 UNL     1      12.033   1.808   3.161  1.00  0.00           H  
HETATM   66  H14 UNL     1       9.562   1.786   1.286  1.00  0.00           H  
HETATM   67  H15 UNL     1      10.274   3.116   2.175  1.00  0.00           H  
HETATM   68  H16 UNL     1       9.709   2.202   4.407  1.00  0.00           H  
HETATM   69  H17 UNL     1       7.668   0.955   4.494  1.00  0.00           H  
HETATM   70  H18 UNL     1       7.946   0.758   1.397  1.00  0.00           H  
HETATM   71  H19 UNL     1       6.511   0.924   2.402  1.00  0.00           H  
HETATM   72  H20 UNL     1       8.490  -1.388   2.735  1.00  0.00           H  
HETATM   73  H21 UNL     1       6.872  -1.186   3.442  1.00  0.00           H  
HETATM   74  H22 UNL     1       7.599  -1.586   0.466  1.00  0.00           H  
HETATM   75  H23 UNL     1       7.092  -2.892   1.566  1.00  0.00           H  
HETATM   76  H24 UNL     1       4.762  -1.908   1.703  1.00  0.00           H  
HETATM   77  H25 UNL     1       5.300  -2.398   0.063  1.00  0.00           H  
HETATM   78  H26 UNL     1       4.909   0.402   1.156  1.00  0.00           H  
HETATM   79  H27 UNL     1       5.645   0.051  -0.503  1.00  0.00           H  
HETATM   80  H28 UNL     1       3.042  -0.956   0.684  1.00  0.00           H  
HETATM   81  H29 UNL     1       3.587  -1.287  -0.995  1.00  0.00           H  
HETATM   82  H30 UNL     1       2.066   0.650  -1.099  1.00  0.00           H  
HETATM   83  H31 UNL     1       3.752   1.059  -1.525  1.00  0.00           H  
HETATM   84  H32 UNL     1       4.068   2.155   0.654  1.00  0.00           H  
HETATM   85  H33 UNL     1       2.557   2.709  -0.118  1.00  0.00           H  
HETATM   86  H34 UNL     1       2.584   0.494   2.028  1.00  0.00           H  
HETATM   87  H35 UNL     1       2.172   2.275   2.219  1.00  0.00           H  
HETATM   88  H36 UNL     1      -1.513   0.690   0.328  1.00  0.00           H  
HETATM   89  H37 UNL     1      -1.773  -1.772   2.205  1.00  0.00           H  
HETATM   90  H38 UNL     1      -2.119  -0.043   2.739  1.00  0.00           H  
HETATM   91  H39 UNL     1      -5.872  -2.585   1.202  1.00  0.00           H  
HETATM   92  H40 UNL     1      -6.564  -1.372   2.315  1.00  0.00           H  
HETATM   93  H41 UNL     1      -5.315  -1.053  -0.453  1.00  0.00           H  
HETATM   94  H42 UNL     1      -5.755   0.383   0.650  1.00  0.00           H  
HETATM   95  H43 UNL     1      -8.131  -0.653   0.564  1.00  0.00           H  
HETATM   96  H44 UNL     1      -7.534  -1.847  -0.593  1.00  0.00           H  
HETATM   97  H45 UNL     1      -6.849  -0.284  -2.190  1.00  0.00           H  
HETATM   98  H46 UNL     1      -8.565  -0.089  -1.874  1.00  0.00           H  
HETATM   99  H47 UNL     1      -6.341   1.759  -0.692  1.00  0.00           H  
HETATM  100  H48 UNL     1      -7.114   2.002  -2.269  1.00  0.00           H  
HETATM  101  H49 UNL     1      -9.067   2.880  -1.381  1.00  0.00           H  
HETATM  102  H50 UNL     1      -7.671   3.494  -0.467  1.00  0.00           H  
HETATM  103  H51 UNL     1      -8.178   1.750   1.403  1.00  0.00           H  
HETATM  104  H52 UNL     1      -9.157   3.194   1.244  1.00  0.00           H  
HETATM  105  H53 UNL     1      -9.889   0.396   0.137  1.00  0.00           H  
HETATM  106  H54 UNL     1     -10.480   1.172   1.646  1.00  0.00           H  
HETATM  107  H55 UNL     1     -12.078   1.330  -0.153  1.00  0.00           H  
HETATM  108  H56 UNL     1     -10.904   2.206  -1.255  1.00  0.00           H  
HETATM  109  H57 UNL     1     -10.695   4.031   0.381  1.00  0.00           H  
HETATM  110  H58 UNL     1     -11.861   3.180   1.474  1.00  0.00           H  
HETATM  111  H59 UNL     1     -12.929   4.972   0.034  1.00  0.00           H  
HETATM  112  H60 UNL     1     -12.328   4.135  -1.418  1.00  0.00           H  
HETATM  113  H61 UNL     1     -13.723   2.171  -1.030  1.00  0.00           H  
HETATM  114  H62 UNL     1     -14.694   3.655  -1.057  1.00  0.00           H  
HETATM  115  H63 UNL     1     -15.614   2.657   0.730  1.00  0.00           H  
HETATM  116  H64 UNL     1     -14.149   1.771   1.255  1.00  0.00           H  
HETATM  117  H65 UNL     1     -14.378   3.575   1.604  1.00  0.00           H  
HETATM  118  H66 UNL     1      -0.689  -2.203   0.199  1.00  0.00           H  
HETATM  119  H67 UNL     1      -2.159  -1.498  -0.619  1.00  0.00           H  
HETATM  120  H68 UNL     1      -1.896  -2.028  -4.239  1.00  0.00           H  
HETATM  121  H69 UNL     1      -0.407  -4.997  -2.429  1.00  0.00           H  
HETATM  122  H70 UNL     1      -1.591  -4.483  -3.640  1.00  0.00           H  
HETATM  123  H71 UNL     1      -3.435  -5.316  -1.997  1.00  0.00           H  
HETATM  124  H72 UNL     1      -1.025  -5.888  -0.391  1.00  0.00           H  
HETATM  125  H73 UNL     1      -2.392  -6.903  -0.357  1.00  0.00           H  
HETATM  126  H74 UNL     1      -0.905  -8.099  -1.583  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   56   57
CONECT    3    4   58   59
CONECT    4    5   60   61
CONECT    5    6   62   63
CONECT    6    7    7   64
CONECT    7    8   65
CONECT    8    9   66   67
CONECT    9   10   10   68
CONECT   10   11   69
CONECT   11   12   70   71
CONECT   12   13   72   73
CONECT   13   14   74   75
CONECT   14   15   76   77
CONECT   15   16   78   79
CONECT   16   17   80   81
CONECT   17   18   82   83
CONECT   18   19   84   85
CONECT   19   20   86   87
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   41   88
CONECT   24   25   89   90
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   91   92
CONECT   29   30   93   94
CONECT   30   31   95   96
CONECT   31   32   97   98
CONECT   32   33   99  100
CONECT   33   34  101  102
CONECT   34   35  103  104
CONECT   35   36  105  106
CONECT   36   37  107  108
CONECT   37   38  109  110
CONECT   38   39  111  112
CONECT   39   40  113  114
CONECT   40  115  116  117
CONECT   41   42  118  119
CONECT   42   43
CONECT   43   44   44   45   46
CONECT   45  120
CONECT   46   47
CONECT   47   48  121  122
CONECT   48   49   50  123
CONECT   49  124  125
CONECT   50   51   51   52
CONECT   52  126
END

HMDB0112296
     RDKit          3D
PS(14:0/20:2(11Z,14Z))
126125  0  0  0  0  0  0  0  0999 V2000
   12.9589    2.8237   -3.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7239    1.3901   -2.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0228    1.3888   -1.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8265   -0.0465   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1308   -0.2017    0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8928    0.4245    1.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4146    1.3941    2.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0449    1.9880    2.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3098    1.7733    3.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2024    1.1055    3.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5594    0.4803    2.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4462   -0.9894    2.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8945   -1.7687    1.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5258   -1.6322    0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0530   -0.3283    0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049   -0.5485   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830    0.7445   -0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    1.8321    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2332    1.4069    1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8452    1.1842    1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981    2.0415    0.3852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881   -0.0360    1.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312   -0.2218    0.8073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0484   -0.7315    1.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3502   -0.8573    1.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4145   -1.3621    2.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1373   -1.6987    3.2711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7946   -1.5142    1.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9772   -0.6293    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4065   -0.7862   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5467    0.1156   -1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3769    1.5501   -1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2821    2.5150   -0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9224    2.2412    0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0997    1.3427    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2001    2.0379   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5861    3.3338    0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6924    3.9797   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9120    3.0953   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5167    2.7627    0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1436   -1.2898   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3629   -0.9752   -1.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4809   -2.2400   -2.4802 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.8787   -2.8149   -2.8071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1070   -1.5633   -3.9187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5174   -3.4107   -1.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392   -4.6089   -2.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3769   -5.6509   -1.9724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0593   -5.9304   -0.5881 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087   -6.8926   -2.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4229   -6.9564   -3.9954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -8.0439   -2.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7099    3.3325   -2.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9696    3.3247   -2.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2747    2.8384   -4.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1178    0.9120   -3.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6918    0.8581   -2.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0478    1.9033   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6626    1.8847   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8468   -0.5118   -0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2793   -0.6003   -1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1553   -1.3203    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0620    0.0399    0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9184    0.0824    1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0333    1.8081    3.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5616    1.7857    1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2735    3.1163    2.1749 H   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-myristoyl-2-eicosadienoyl-sn-glycero-3-phosphoserine	SMPDB, HMDB
PS(14:0/20:2)	SMPDB, HMDB
PS(14:0/20:2n6)	SMPDB, HMDB
PS(14:0/20:2w6)	SMPDB, HMDB
PS(34:2)	SMPDB, HMDB
Pser(14:0/20:2(11Z,14Z))	SMPDB, HMDB
Pser(14:0/20:2)	SMPDB, HMDB
Pser(14:0/20:2n6)	SMPDB, HMDB
Pser(14:0/20:2w6)	SMPDB, HMDB
Pser(34:2)	SMPDB, HMDB
Phosphatidylserine(14:0/20:2(11Z,14Z))	SMPDB, HMDB
Phosphatidylserine(14:0/20:2)	SMPDB, HMDB
Phosphatidylserine(14:0/20:2n6)	SMPDB, HMDB
Phosphatidylserine(14:0/20:2w6)	SMPDB, HMDB
Phosphatidylserine(34:2)	SMPDB, HMDB
PS(14:0/20:2(11Z,14Z))	SMPDB
Phosphatidylserine(14:0/20:2)	Lipid Annotator
PS(14:0/20:2)	Lipid Annotator
PS(34:2)	Lipid Annotator
PSer(34:2)	Lipid Annotator
1-myristoyl-2-eicosadienoyl-sn-glycero-3-phosphoserine	Lipid Annotator
1-tetradecanoyl-2-(11Z,14Z-eicosadienoyl)-sn-glycero-3-phosphoserine	Lipid Annotator, HMDB
PSer(14:0/20:2)	Lipid Annotator

Chemical Formula

C₄₀H₇₄NO₁₀P

Average Molecular Weight

760.003

Monoisotopic Molecular Weight

759.505034585

IUPAC Name

(2S)-2-amino-3-({hydroxy[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-(tetradecanoyloxy)propoxy]phosphoryl}oxy)propanoic acid

Traditional Name

(2S)-2-amino-3-{[hydroxy((2R)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-(tetradecanoyloxy)propoxy)phosphoryl]oxy}propanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C40H74NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-14-12-10-8-6-4-2/h11,13,16-17,36-37H,3-10,12,14-15,18-35,41H2,1-2H3,(H,44,45)(H,46,47)/b13-11-,17-16-/t36-,37+/m1/s1

InChI Key

SVXKNNYDGVEJKV-MUCYIZALSA-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.

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

Diacylglycerophosphoserines (LMGP03010103 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

endoplasmic reticulum (HMDB: HMDB0112296)

golgi apparatus membrane (HMDB: HMDB0112296)
cell membrane (HMDB: HMDB0112296)

Cell

All cells and tissues (HMDB: HMDB0112296)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

phosphatidylserine biosynthesis (HMDB: HMDB0112296)
Phosphatidylcholine Biosynthesis PC(14:0/20:2(11Z,14Z)) (PathBank: SMP0014230)
Phosphatidylethanolamine Biosynthesis PE(14:0/20:2(11Z,14Z)) (PathBank: SMP0015070)

Role

Biological role

Nutrient

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	4.63	ALOGPS
logP	9.66	ChemAxon
logS	-6.9	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	40	ChemAxon
Refractivity	208.27 m³·mol⁻¹	ChemAxon
Polarizability	89.24 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
DarkChem	[M+H]+	289.478	31661259
DarkChem	[M-H]-	279.184	31661259
DeepCCS	[M+H]+	272.579	30932474
DeepCCS	[M-H]-	270.184	30932474
DeepCCS	[M-2H]-	303.359	30932474
DeepCCS	[M+Na]+	278.493	30932474
AllCCS	[M+H]+	283.4	32859911
AllCCS	[M+H-H2O]+	283.3	32859911
AllCCS	[M+NH4]+	283.5	32859911
AllCCS	[M+Na]+	283.5	32859911
AllCCS	[M-H]-	275.6	32859911
AllCCS	[M+Na-2H]-	281.8	32859911
AllCCS	[M+HCOO]-	288.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PS(14:0/20:2(11Z,14Z))	[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)C(O)=O	5147.1	Standard polar	33892256
PS(14:0/20:2(11Z,14Z))	[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)C(O)=O	4700.9	Standard non polar	33892256
PS(14:0/20:2(11Z,14Z))	[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)C(O)=O	5358.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - PS(14:0/20:2(11Z,14Z)) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PS(14:0/20:2(11Z,14Z)) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PS(14:0/20:2(11Z,14Z)) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PS(14:0/20:2(11Z,14Z)) GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PS(14:0/20:2(11Z,14Z)) GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PS(14:0/20:2(11Z,14Z)) GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(14:0/20:2(11Z,14Z)) 10V, Positive-QTOF	splash10-03di-0000010900-07c6b63d9f9a1fb7829b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(14:0/20:2(11Z,14Z)) 20V, Positive-QTOF	splash10-01t9-0011291400-b8fea854f09ca2427e1d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(14:0/20:2(11Z,14Z)) 40V, Positive-QTOF	splash10-004i-0011291100-d1f1a8997dd6b76bb4c6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(14:0/20:2(11Z,14Z)) 10V, Positive-QTOF	splash10-001j-0000016900-de056cdff70a6b313bb7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(14:0/20:2(11Z,14Z)) 20V, Positive-QTOF	splash10-001i-0000002900-41f64a2dc17b794381fb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(14:0/20:2(11Z,14Z)) 40V, Positive-QTOF	splash10-0a4i-0090033100-30ac58a03625879aca0b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(14:0/20:2(11Z,14Z)) 10V, Negative-QTOF	splash10-0a4i-0000000900-6243644009b9d2eab214	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(14:0/20:2(11Z,14Z)) 20V, Negative-QTOF	splash10-0a4i-0000001900-f30b3a04dcd32c4f4035	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(14:0/20:2(11Z,14Z)) 40V, Negative-QTOF	splash10-0c2c-0139505300-9663840f212169554a3d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(14:0/20:2(11Z,14Z)) 10V, Positive-QTOF	splash10-00or-0000099900-65dfe0284c3432521e46	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(14:0/20:2(11Z,14Z)) 20V, Positive-QTOF	splash10-00ou-0900099900-d09ba80dc2f5e7e887fa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(14:0/20:2(11Z,14Z)) 40V, Positive-QTOF	splash10-00ou-0900099900-d09ba80dc2f5e7e887fa	2021-09-24	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(14:0/20:2(11Z,14Z))		Not Available
Phosphatidylethanolamine Biosynthesis PE(14:0/20:2(11Z,14Z))		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

52925213

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
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Showing metabocard for PS(14:0/20:2(11Z,14Z)) (HMDB0112296)

MOL for HMDB0112296 (PS(14:0/20:2(11Z,14Z)))

3D MOL for HMDB0112296 (PS(14:0/20:2(11Z,14Z)))

3D SDF for HMDB0112296 (PS(14:0/20:2(11Z,14Z)))

3D-SDF for HMDB0112296 (PS(14:0/20:2(11Z,14Z)))

PDB for HMDB0112296 (PS(14:0/20:2(11Z,14Z)))

3D PDB for HMDB0112296 (PS(14:0/20:2(11Z,14Z)))

SMILES for HMDB0112296 (PS(14:0/20:2(11Z,14Z)))

INCHI for HMDB0112296 (PS(14:0/20:2(11Z,14Z)))

Structure for HMDB0112296 (PS(14:0/20:2(11Z,14Z)))

3D Structure for HMDB0112296 (PS(14:0/20:2(11Z,14Z)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra