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Showing metabocard for PS(16:0/18:1(11Z)) (HMDB0112267)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-09-08 16:58:24 UTC
Update Date2022-11-30 19:24:26 UTC
HMDB IDHMDB0112267
Secondary Accession NumbersNone
Metabolite Identification
Common NamePS(16:0/18:1(11Z))
DescriptionPS(16:0/18:1(11Z)) 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 atoms. PS(16:0/18:1(11Z)), in particular, consists of one hexadecanoyl chain to the C-1 atom, and one 11Z-octadecenoyl to the C-2 atom. 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 function. As with other acidic lipids, it exists in nature in salt form, but it has a high propensity to chelate to 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 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
Data?1563873236
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0112267 (PS(16:0/18:1(11Z)))

PS(16:0/18:1(11Z))
  Mrv1652303302022142D          

 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
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    7.6333   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7767   -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
    6.2034   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7751   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0610   -5.7815    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
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 13 18  1  0  0  0  0
 13  1  1  6  0  0  0
 15 16  1  0  0  0  0
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 19 20  2  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 34 35  1  0  0  0  0
 36  7  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
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 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
Download

3D MOL for HMDB0112267 (PS(16:0/18:1(11Z)))

HMDB0112267
     RDKit          3D
PS(16:0/18:1(11Z))
128127  0  0  0  0  0  0  0  0999 V2000
   16.3030    3.9614   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1969    3.5929   -1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4183    2.3971   -0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3064    2.0039   -1.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5817    0.8238   -0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4217    0.3786   -1.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7170   -0.7529   -1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4507   -0.7975   -0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5869    0.3744   -0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0885    0.8278    0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2358    2.0473    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6610    2.5923    1.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5514    2.0600    2.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3610    0.6870    2.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9967   -0.3504    1.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884    0.0845    1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1934   -0.8869    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463   -0.3384   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406    0.4427   -1.5006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364   -0.6666    0.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4838   -0.0739   -0.5634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9870    0.7695    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0324    1.5757    0.4939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3482    1.6374    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0017    0.5910    0.2557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1162    2.9446    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4565    3.3118    1.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3494    2.3173    2.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6454    2.2512    1.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6776    1.3484    2.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2947   -0.0879    2.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3933   -0.9326    2.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6912   -0.8280    2.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.2568    0.6578   -3.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2002    0.1177   -4.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215   -1.2633   -0.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4785   -1.0397   -1.5863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197   -2.4788   -1.9042 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.5835   -2.6349   -3.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8213   -2.3711   -1.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060   -3.8061   -1.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271   -4.8843   -2.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6653   -6.0362   -1.5138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6224   -7.1228   -2.4580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337   -6.4068   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972   -5.6067    0.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081   -7.7397   -0.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1458    3.2601   -0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9132    3.9093    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6942    4.9722   -0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5095    4.4784   -1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5910    3.3795   -2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0266    2.6991    0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1107    1.5547   -0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6096    2.8624   -1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7567    1.7566   -2.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1649    1.1057    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2886   -0.0161   -0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8437    1.2006   -2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9743   -0.0457   -2.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2764   -1.6900   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0353   -1.7212   -0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0817    1.2197   -1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6578    0.0754   -1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0904    1.1599    0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7285   -0.0055    1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9108    2.8472   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    1.9064   -0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5273    2.7264    2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083    3.7155    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4969    2.7161    3.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    2.4463    1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2978    0.3313    3.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5873    0.6038    3.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7252   -0.6688    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7273   -1.2748    2.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356    0.2857    1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9028    1.0367    0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870   -1.8918    0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9566   -0.9241   -0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934    0.5450   -1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    0.0013    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092    1.3943    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4079    3.7471   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9891    2.8872   -0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9040    4.3300    1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    3.3614    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5108    2.6430    3.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8672    1.3205    2.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0509    3.2818    1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4163    1.8635    0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6137    1.5213    1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8903    1.7016    3.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3431   -0.2053    2.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0112267 (PS(16:0/18:1(11Z)))

PS(16:0/18:1(11Z))
  Mrv1652303302022142D          

 54 53  0  0  1  0            999 V2000
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   18.2288   -4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0112267

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H76NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,36-37H,3-12,14,16-35,41H2,1-2H3,(H,44,45)(H,46,47)/b15-13-/t36-,37+/m1/s1

> <INCHI_KEY>
DHTAMDRFOGPYHA-FXBTWRSESA-N

> <FORMULA>
C40H76NO10P

> <MOLECULAR_WEIGHT>
762.019

> <EXACT_MASS>
761.520684649

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
90.62450215562826

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({[(2R)-3-(hexadecanoyloxy)-2-[(11Z)-octadec-11-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
10.02072243889927

> <ALOGPS_LOGS>
-6.95

> <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>
207.1524

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.51e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[(2R)-3-(hexadecanoyloxy)-2-[(11Z)-octadec-11-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0112267 (PS(16:0/18:1(11Z)))

HMDB0112267
     RDKit          3D
PS(16:0/18:1(11Z))
128127  0  0  0  0  0  0  0  0999 V2000
   16.3030    3.9614   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1969    3.5929   -1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4183    2.3971   -0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3064    2.0039   -1.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5817    0.8238   -0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4217    0.3786   -1.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7170   -0.7529   -1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4507   -0.7975   -0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5869    0.3744   -0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0885    0.8278    0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2358    2.0473    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6610    2.5923    1.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5514    2.0600    2.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6884    0.0845    1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1934   -0.8869    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463   -0.3384   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406    0.4427   -1.5006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364   -0.6666    0.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4838   -0.0739   -0.5634 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.0324    1.5757    0.4939 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0112267 (PS(16:0/18:1(11Z)))

HEADER    PROTEIN                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PS(16:0/18:1(11Z))                                
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAR-20         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  -9.099   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      10.249  -7.797   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.917  -8.568   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      30.449 -10.792   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      30.449 -12.232   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      29.116 -10.021   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      27.783 -10.792   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      26.450 -10.021   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      25.117 -10.792   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      23.784 -10.021   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      22.451 -10.792   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      21.118 -10.021   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      19.785 -10.792   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      18.452 -10.021   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      17.119 -10.792   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.579 -10.792   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.246 -10.021   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.913 -10.792   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.580 -10.021   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.247 -10.792   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.914 -10.021   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.581 -10.792   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   36                                                       
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                                                            
CONECT   36    7   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   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
Download

3D PDB for HMDB0112267 (PS(16:0/18:1(11Z)))

COMPND    HMDB0112267
HETATM    1  C1  UNL     1      16.303   3.961  -0.041  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.197   3.593  -1.012  1.00  0.00           C  
HETATM    3  C3  UNL     1      14.418   2.397  -0.465  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.306   2.004  -1.406  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.582   0.824  -0.800  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.422   0.379  -1.709  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.717  -0.753  -1.107  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.451  -0.798  -0.732  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.587   0.374  -0.903  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.088   0.828   0.485  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.236   2.047   0.361  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.661   2.592   1.592  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.551   2.060   2.347  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.361   0.687   2.813  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.997  -0.350   1.786  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.688   0.085   1.122  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.193  -0.887   0.086  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.946  -0.338  -0.494  1.00  0.00           C  
HETATM   19  O1  UNL     1       1.941   0.443  -1.501  1.00  0.00           O  
HETATM   20  O2  UNL     1       0.736  -0.667   0.057  1.00  0.00           O  
HETATM   21  C19 UNL     1      -0.484  -0.074  -0.563  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.987   0.770   0.582  1.00  0.00           C  
HETATM   23  O3  UNL     1      -2.032   1.576   0.494  1.00  0.00           O  
HETATM   24  C21 UNL     1      -3.348   1.637   0.345  1.00  0.00           C  
HETATM   25  O4  UNL     1      -4.002   0.591   0.256  1.00  0.00           O  
HETATM   26  C22 UNL     1      -4.116   2.945   0.278  1.00  0.00           C  
HETATM   27  C23 UNL     1      -4.457   3.312   1.692  1.00  0.00           C  
HETATM   28  C24 UNL     1      -5.349   2.317   2.392  1.00  0.00           C  
HETATM   29  C25 UNL     1      -6.645   2.251   1.652  1.00  0.00           C  
HETATM   30  C26 UNL     1      -7.678   1.348   2.229  1.00  0.00           C  
HETATM   31  C27 UNL     1      -7.295  -0.088   2.299  1.00  0.00           C  
HETATM   32  C28 UNL     1      -8.393  -0.933   2.919  1.00  0.00           C  
HETATM   33  C29 UNL     1      -9.691  -0.828   2.165  1.00  0.00           C  
HETATM   34  C30 UNL     1      -9.533  -1.305   0.758  1.00  0.00           C  
HETATM   35  C31 UNL     1     -10.796  -1.234  -0.067  1.00  0.00           C  
HETATM   36  C32 UNL     1     -11.243   0.191  -0.147  1.00  0.00           C  
HETATM   37  C33 UNL     1     -12.501   0.392  -0.970  1.00  0.00           C  
HETATM   38  C34 UNL     1     -12.347  -0.066  -2.396  1.00  0.00           C  
HETATM   39  C35 UNL     1     -11.257   0.658  -3.125  1.00  0.00           C  
HETATM   40  C36 UNL     1     -11.200   0.118  -4.546  1.00  0.00           C  
HETATM   41  C37 UNL     1      -1.322  -1.263  -0.897  1.00  0.00           C  
HETATM   42  O5  UNL     1      -2.479  -1.040  -1.586  1.00  0.00           O  
HETATM   43  P1  UNL     1      -3.320  -2.479  -1.904  1.00  0.00           P  
HETATM   44  O6  UNL     1      -3.583  -2.635  -3.385  1.00  0.00           O  
HETATM   45  O7  UNL     1      -4.821  -2.371  -1.140  1.00  0.00           O  
HETATM   46  O8  UNL     1      -2.506  -3.806  -1.272  1.00  0.00           O  
HETATM   47  C38 UNL     1      -2.427  -4.884  -2.154  1.00  0.00           C  
HETATM   48  C39 UNL     1      -1.665  -6.036  -1.514  1.00  0.00           C  
HETATM   49  N1  UNL     1      -1.622  -7.123  -2.458  1.00  0.00           N  
HETATM   50  C40 UNL     1      -2.234  -6.407  -0.204  1.00  0.00           C  
HETATM   51  O9  UNL     1      -2.397  -5.607   0.729  1.00  0.00           O  
HETATM   52  O10 UNL     1      -2.608  -7.740  -0.003  1.00  0.00           O  
HETATM   53  H1  UNL     1      17.146   3.260  -0.126  1.00  0.00           H  
HETATM   54  H2  UNL     1      15.913   3.909   1.001  1.00  0.00           H  
HETATM   55  H3  UNL     1      16.694   4.972  -0.259  1.00  0.00           H  
HETATM   56  H4  UNL     1      14.509   4.478  -1.055  1.00  0.00           H  
HETATM   57  H5  UNL     1      15.591   3.380  -2.008  1.00  0.00           H  
HETATM   58  H6  UNL     1      14.027   2.699   0.546  1.00  0.00           H  
HETATM   59  H7  UNL     1      15.111   1.555  -0.304  1.00  0.00           H  
HETATM   60  H8  UNL     1      12.610   2.862  -1.451  1.00  0.00           H  
HETATM   61  H9  UNL     1      13.757   1.757  -2.372  1.00  0.00           H  
HETATM   62  H10 UNL     1      12.165   1.106   0.179  1.00  0.00           H  
HETATM   63  H11 UNL     1      13.289  -0.016  -0.665  1.00  0.00           H  
HETATM   64  H12 UNL     1      10.844   1.201  -2.100  1.00  0.00           H  
HETATM   65  H13 UNL     1      11.974  -0.046  -2.614  1.00  0.00           H  
HETATM   66  H14 UNL     1      11.276  -1.690  -0.936  1.00  0.00           H  
HETATM   67  H15 UNL     1       9.035  -1.721  -0.285  1.00  0.00           H  
HETATM   68  H16 UNL     1       9.082   1.220  -1.353  1.00  0.00           H  
HETATM   69  H17 UNL     1       7.658   0.075  -1.453  1.00  0.00           H  
HETATM   70  H18 UNL     1       9.090   1.160   0.973  1.00  0.00           H  
HETATM   71  H19 UNL     1       7.729  -0.005   1.053  1.00  0.00           H  
HETATM   72  H20 UNL     1       7.911   2.847  -0.097  1.00  0.00           H  
HETATM   73  H21 UNL     1       6.445   1.906  -0.444  1.00  0.00           H  
HETATM   74  H22 UNL     1       7.527   2.726   2.384  1.00  0.00           H  
HETATM   75  H23 UNL     1       6.408   3.715   1.383  1.00  0.00           H  
HETATM   76  H24 UNL     1       5.497   2.716   3.322  1.00  0.00           H  
HETATM   77  H25 UNL     1       4.541   2.446   1.888  1.00  0.00           H  
HETATM   78  H26 UNL     1       6.298   0.331   3.342  1.00  0.00           H  
HETATM   79  H27 UNL     1       4.587   0.604   3.633  1.00  0.00           H  
HETATM   80  H28 UNL     1       5.725  -0.669   1.082  1.00  0.00           H  
HETATM   81  H29 UNL     1       4.727  -1.275   2.404  1.00  0.00           H  
HETATM   82  H30 UNL     1       2.936   0.286   1.923  1.00  0.00           H  
HETATM   83  H31 UNL     1       3.903   1.037   0.589  1.00  0.00           H  
HETATM   84  H32 UNL     1       2.987  -1.892   0.500  1.00  0.00           H  
HETATM   85  H33 UNL     1       3.957  -0.924  -0.726  1.00  0.00           H  
HETATM   86  H34 UNL     1      -0.193   0.545  -1.412  1.00  0.00           H  
HETATM   87  H35 UNL     1      -1.061   0.001   1.440  1.00  0.00           H  
HETATM   88  H36 UNL     1      -0.109   1.394   0.990  1.00  0.00           H  
HETATM   89  H37 UNL     1      -3.408   3.747  -0.097  1.00  0.00           H  
HETATM   90  H38 UNL     1      -4.989   2.887  -0.366  1.00  0.00           H  
HETATM   91  H39 UNL     1      -4.904   4.330   1.770  1.00  0.00           H  
HETATM   92  H40 UNL     1      -3.516   3.361   2.321  1.00  0.00           H  
HETATM   93  H41 UNL     1      -5.511   2.643   3.441  1.00  0.00           H  
HETATM   94  H42 UNL     1      -4.867   1.321   2.468  1.00  0.00           H  
HETATM   95  H43 UNL     1      -7.051   3.282   1.594  1.00  0.00           H  
HETATM   96  H44 UNL     1      -6.416   1.864   0.613  1.00  0.00           H  
HETATM   97  H45 UNL     1      -8.614   1.521   1.651  1.00  0.00           H  
HETATM   98  H46 UNL     1      -7.890   1.702   3.277  1.00  0.00           H  
HETATM   99  H47 UNL     1      -6.343  -0.205   2.850  1.00  0.00           H  
HETATM  100  H48 UNL     1      -7.116  -0.476   1.282  1.00  0.00           H  
HETATM  101  H49 UNL     1      -8.496  -0.610   3.970  1.00  0.00           H  
HETATM  102  H50 UNL     1      -8.106  -2.006   2.953  1.00  0.00           H  
HETATM  103  H51 UNL     1     -10.398  -1.536   2.672  1.00  0.00           H  
HETATM  104  H52 UNL     1     -10.159   0.170   2.276  1.00  0.00           H  
HETATM  105  H53 UNL     1      -9.200  -2.374   0.756  1.00  0.00           H  
HETATM  106  H54 UNL     1      -8.787  -0.680   0.183  1.00  0.00           H  
HETATM  107  H55 UNL     1     -11.577  -1.915   0.304  1.00  0.00           H  
HETATM  108  H56 UNL     1     -10.496  -1.583  -1.099  1.00  0.00           H  
HETATM  109  H57 UNL     1     -11.477   0.588   0.860  1.00  0.00           H  
HETATM  110  H58 UNL     1     -10.452   0.854  -0.580  1.00  0.00           H  
HETATM  111  H59 UNL     1     -12.659   1.507  -0.989  1.00  0.00           H  
HETATM  112  H60 UNL     1     -13.350  -0.111  -0.492  1.00  0.00           H  
HETATM  113  H61 UNL     1     -13.304   0.185  -2.908  1.00  0.00           H  
HETATM  114  H62 UNL     1     -12.146  -1.146  -2.399  1.00  0.00           H  
HETATM  115  H63 UNL     1     -11.410   1.752  -3.093  1.00  0.00           H  
HETATM  116  H64 UNL     1     -10.259   0.445  -2.686  1.00  0.00           H  
HETATM  117  H65 UNL     1     -12.191   0.001  -4.987  1.00  0.00           H  
HETATM  118  H66 UNL     1     -10.542   0.824  -5.126  1.00  0.00           H  
HETATM  119  H67 UNL     1     -10.635  -0.850  -4.506  1.00  0.00           H  
HETATM  120  H68 UNL     1      -0.710  -2.100  -1.320  1.00  0.00           H  
HETATM  121  H69 UNL     1      -1.651  -1.688   0.109  1.00  0.00           H  
HETATM  122  H70 UNL     1      -5.197  -3.262  -0.926  1.00  0.00           H  
HETATM  123  H71 UNL     1      -1.872  -4.627  -3.090  1.00  0.00           H  
HETATM  124  H72 UNL     1      -3.460  -5.216  -2.351  1.00  0.00           H  
HETATM  125  H73 UNL     1      -0.588  -5.738  -1.353  1.00  0.00           H  
HETATM  126  H74 UNL     1      -2.630  -7.333  -2.703  1.00  0.00           H  
HETATM  127  H75 UNL     1      -1.150  -7.972  -2.063  1.00  0.00           H  
HETATM  128  H76 UNL     1      -3.101  -8.176  -0.797  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   64   65
CONECT    7    8    8   66
CONECT    8    9   67
CONECT    9   10   68   69
CONECT   10   11   70   71
CONECT   11   12   72   73
CONECT   12   13   74   75
CONECT   13   14   76   77
CONECT   14   15   78   79
CONECT   15   16   80   81
CONECT   16   17   82   83
CONECT   17   18   84   85
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   41   86
CONECT   22   23   87   88
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   89   90
CONECT   27   28   91   92
CONECT   28   29   93   94
CONECT   29   30   95   96
CONECT   30   31   97   98
CONECT   31   32   99  100
CONECT   32   33  101  102
CONECT   33   34  103  104
CONECT   34   35  105  106
CONECT   35   36  107  108
CONECT   36   37  109  110
CONECT   37   38  111  112
CONECT   38   39  113  114
CONECT   39   40  115  116
CONECT   40  117  118  119
CONECT   41   42  120  121
CONECT   42   43
CONECT   43   44   44   45   46
CONECT   45  122
CONECT   46   47
CONECT   47   48  123  124
CONECT   48   49   50  125
CONECT   49  126  127
CONECT   50   51   51   52
CONECT   52  128
END
Download

SMILES for HMDB0112267 (PS(16:0/18:1(11Z)))

[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC)C(O)=O
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INCHI for HMDB0112267 (PS(16:0/18:1(11Z)))

InChI=1S/C40H76NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,36-37H,3-12,14,16-35,41H2,1-2H3,(H,44,45)(H,46,47)/b15-13-/t36-,37+/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
pSer(16:0/18:1)HMDB
Phosphatidylserine(16:0/18:1)HMDB
pSer(34:1)HMDB
Phosphatidylserine(34:1)HMDB
PS(34:1)HMDB
PS(16:0/18:1)HMDB
1-Hexadecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphoserineHMDB
1-Palmitoyl-2-vaccenoyl-sn-glycero-3-phosphoserineHMDB
PS(16:0/18:1(11Z))Lipid Annotator
Chemical FormulaC40H76NO10P
Average Molecular Weight762.019
Monoisotopic Molecular Weight761.520684649
IUPAC Name(2S)-2-amino-3-({[(2R)-3-(hexadecanoyloxy)-2-[(11Z)-octadec-11-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid
Traditional Name(2S)-2-amino-3-{[(2R)-3-(hexadecanoyloxy)-2-[(11Z)-octadec-11-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}propanoic acid
CAS Registry NumberNot Available
SMILES
[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC)C(O)=O
InChI Identifier
InChI=1S/C40H76NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,36-37H,3-12,14,16-35,41H2,1-2H3,(H,44,45)(H,46,47)/b15-13-/t36-,37+/m1/s1
InChI KeyDHTAMDRFOGPYHA-FXBTWRSESA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoserines
Direct ParentPhosphatidylserines
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 FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.63ALOGPS
logP10.02ChemAxon
logS-7ALOGPS
pKa (Strongest Acidic)1.47ChemAxon
pKa (Strongest Basic)9.38ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area171.68 ŲChemAxon
Rotatable Bond Count41ChemAxon
Refractivity207.15 m³·mol⁻¹ChemAxon
Polarizability90.62 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+289.03731661259
DarkChem[M-H]-280.28131661259
DeepCCS[M+H]+274.92930932474
DeepCCS[M-H]-272.53330932474
DeepCCS[M-2H]-305.67330932474
DeepCCS[M+Na]+280.84330932474
AllCCS[M+H]+286.632859911
AllCCS[M+H-H2O]+286.632859911
AllCCS[M+NH4]+286.732859911
AllCCS[M+Na]+286.732859911
AllCCS[M-H]-277.232859911
AllCCS[M+Na-2H]-282.932859911
AllCCS[M+HCOO]-289.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PS(16:0/18:1(11Z))[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC)C(O)=O5051.8Standard polar33892256
PS(16:0/18:1(11Z))[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC)C(O)=O4667.2Standard non polar33892256
PS(16:0/18:1(11Z))[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC)C(O)=O5397.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - PS(16:0/18:1(11Z)) GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - PS(16:0/18:1(11Z)) GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - PS(16:0/18:1(11Z)) GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - PS(16:0/18:1(11Z)) GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - PS(16:0/18:1(11Z)) GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - PS(16:0/18:1(11Z)) GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(16:0/18:1(11Z)) 10V, Positive-QTOFsplash10-000l-9050210300-8dc1c58a9fb50fec8b7d2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(16:0/18:1(11Z)) 20V, Positive-QTOFsplash10-000l-9030000000-e0bcdeb9c9a3ad93f0a92015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(16:0/18:1(11Z)) 40V, Positive-QTOFsplash10-000l-9061011000-53ae9c8bbe20e3999bbc2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(16:0/18:1(11Z)) 10V, Negative-QTOFsplash10-0bu9-1190101200-912e413d6aa8fdee781d2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(16:0/18:1(11Z)) 20V, Negative-QTOFsplash10-0a7r-4290100000-cd5285140ad4dd45d9cd2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(16:0/18:1(11Z)) 40V, Negative-QTOFsplash10-004i-9130100000-f83dc29d044c000df36a2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(16:0/18:1(11Z)) 10V, Positive-QTOFsplash10-001j-0000016900-30d709253edd79b40d7b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(16:0/18:1(11Z)) 20V, Positive-QTOFsplash10-001i-0000002900-b825e475a4e4889a3c602021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(16:0/18:1(11Z)) 40V, Positive-QTOFsplash10-0a4i-0090033100-b405dd9335543fb899512021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(16:0/18:1(11Z)) 10V, Negative-QTOFsplash10-03di-0000000900-fde9f3fdf95a1e6b6ce72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(16:0/18:1(11Z)) 20V, Negative-QTOFsplash10-03di-0000001900-10e4203a46b55668761a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(16:0/18:1(11Z)) 40V, Negative-QTOFsplash10-07pl-0194606400-6b7535a1743e5c7e88e02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(16:0/18:1(11Z)) 10V, Positive-QTOFsplash10-01ai-0000099900-dd7d21fca711265a33d32021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(16:0/18:1(11Z)) 20V, Positive-QTOFsplash10-01ao-0900099900-f7c1a9b7f29b762b34da2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(16:0/18:1(11Z)) 40V, Positive-QTOFsplash10-01ao-0900099900-f7c1a9b7f29b762b34da2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(16:0/18:1(11Z)) 10V, Positive-QTOFsplash10-03di-0000010900-43a7de9e9dd0d8891e962021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(16:0/18:1(11Z)) 20V, Positive-QTOFsplash10-01t9-0002291400-ba9b4276b372eea51a762021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(16:0/18:1(11Z)) 40V, Positive-QTOFsplash10-004i-0002291100-f48670fd618b645dda4b2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB095426
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9547073
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
  6. van Engeland M, Nieland LJ, Ramaekers FC, Schutte B, Reutelingsperger CP: Annexin V-affinity assay: a review on an apoptosis detection system based on phosphatidylserine exposure. Cytometry. 1998 Jan 1;31(1):1-9. [PubMed:9450519 ]
  7. Vance JE, Tasseva G: Formation and function of phosphatidylserine and phosphatidylethanolamine in mammalian cells. Biochim Biophys Acta. 2013 Mar;1831(3):543-54. doi: 10.1016/j.bbalip.2012.08.016. Epub 2012 Aug 29. [PubMed:22960354 ]
  8. Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
  9. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
  10. Jean E. Vance (2008). Thematic Review Series: Glycerolipids. Phosphatidylserine and phosphatidylethanolamine in mammalian cells: two metabolically related aminophospholipids. The Journal of Lipid Research, 49, 1377-1387..