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Showing metabocard for PS(18:0/18:1(11Z)) (HMDB0112289)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-09-08 17:03:50 UTC
Update Date2022-11-30 19:24:27 UTC
HMDB IDHMDB0112289
Secondary Accession NumbersNone
Metabolite Identification
Common NamePS(18:0/18:1(11Z))
DescriptionPS(18:0/18:1(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(18:0/18:1(11Z)), in particular, consists of one octadecanoyl 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?1563873239
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0112289 (PS(18:0/18:1(11Z)))

PS(18:0/18:1(11Z))
  Mrv1652303302022172D          

 56 55  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
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    6.9191   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4908   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7767   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0626   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484   -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
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    7.6317   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2034   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4892   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 30 31  1  0  0  0  0
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 36 37  1  0  0  0  0
 38  7  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
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 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
Download

3D MOL for HMDB0112289 (PS(18:0/18:1(11Z)))

HMDB0112289
     RDKit          3D
PS(18:0/18:1(11Z))
134133  0  0  0  0  0  0  0  0999 V2000
   -0.0597   -1.1276    6.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032   -0.8547    5.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6451    0.6334    5.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233    0.7097    5.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4780    2.1088    4.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9150    1.8918    4.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5749    3.1107    3.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0377    3.3966    2.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9639    2.5007    1.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3544    2.1117    0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3120    1.1935   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6807    1.8008   -1.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5848    0.9167   -2.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7538   -0.3245   -2.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3406    0.0504   -2.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4144   -1.0927   -1.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0092   -0.6252   -1.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8974    0.2349   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445    0.4988    0.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6721    0.8014    0.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125    1.6315    1.1341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2431    3.0108    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9805    3.1533   -0.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907    4.3825   -0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3759    5.2835   -0.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    4.8592   -1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6628    4.1755   -1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125    2.8544   -2.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4948    2.6640   -3.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0495    2.4776   -3.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045    1.1796   -3.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6206    0.3160   -2.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9084   -0.4764   -2.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1725   -2.1015   -0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4980   -3.1183   -1.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225   -4.2714   -2.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2542   -4.0377   -2.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245   -5.3660   -2.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373   -5.1023   -3.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261   -4.3421   -4.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213   -4.1406   -5.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830    1.1540    2.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7560    1.0177    1.6715 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7596    0.4857    2.9219 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.8325    1.5088    4.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563   -0.9500    3.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3442    0.2396    2.3644 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1583   -0.1318    3.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5686   -0.3478    2.8737 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4198   -0.7401    3.9965 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0610    0.8949    2.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0772    1.4759    2.6420 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3431    1.3875    1.1742 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5747   -1.5945    5.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4202   -0.2453    7.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883   -1.9338    7.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2376   -1.2032    6.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -1.4013    5.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8677    1.0012    5.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6130    1.1080    6.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127    0.1379    4.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7504    0.2276    5.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4802    2.7887    5.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8788    2.4495    3.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7836    1.0944    3.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4385    1.4679    5.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7021    3.8922    4.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5392    4.3881    2.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3666    2.9682    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4883    1.5558    1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8115    3.1020    0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9916    1.7480    1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3869    0.9631   -0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8249    0.2630    0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3109    2.7043   -1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7070    2.2326   -1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1172    1.4871   -3.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6143    0.6777   -2.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1868   -1.0761   -1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6911   -0.8175   -3.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3795    0.7453   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8596    0.6602   -2.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3004   -1.6926   -2.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7235   -1.8085   -0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5686   -0.1263   -2.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3899   -1.5339   -1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082    1.6882    1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282    3.4126    0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383    3.7442    1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581    5.2622   -2.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6644    5.9043   -0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3506    4.9002   -2.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471    4.1790   -0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374    2.6749   -2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014    2.0691   -1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854    3.5480   -4.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4306    3.2727   -3.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0112289 (PS(18:0/18:1(11Z)))

PS(18:0/18:1(11Z))
  Mrv1652303302022172D          

 56 55  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
   17.5536   -4.5894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   19.5790   -4.1996    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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 38  7  1  0  0  0  0
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 49 50  2  0  0  0  0
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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0112289

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,38-39H,3-13,15,17-37,43H2,1-2H3,(H,46,47)(H,48,49)/b16-14-/t38-,39+/m1/s1

> <INCHI_KEY>
LDPJFEPYYCUUOO-CGNMFZKDSA-N

> <FORMULA>
C42H80NO10P

> <MOLECULAR_WEIGHT>
790.073

> <EXACT_MASS>
789.551984778

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
94.98806829933814

> <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)-octadec-11-enoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
4.94

> <JCHEM_LOGP>
10.909859768899272

> <ALOGPS_LOGS>
-7.04

> <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>
216.35440000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.14e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0112289 (PS(18:0/18:1(11Z)))

HMDB0112289
     RDKit          3D
PS(18:0/18:1(11Z))
134133  0  0  0  0  0  0  0  0999 V2000
   -0.0597   -1.1276    6.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032   -0.8547    5.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6451    0.6334    5.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233    0.7097    5.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4780    2.1088    4.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9150    1.8918    4.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5749    3.1107    3.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0377    3.3966    2.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9639    2.5007    1.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3544    2.1117    0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3120    1.1935   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6807    1.8008   -1.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5848    0.9167   -2.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3406    0.0504   -2.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4144   -1.0927   -1.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6721    0.8014    0.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125    1.6315    1.1341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2431    3.0108    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9805    3.1533   -0.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907    4.3825   -0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0112289 (PS(18:0/18:1(11Z)))

HEADER    PROTEIN                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PS(18:0/18:1(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
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HETATM    4  C   UNK     0      31.506  -7.839   0.000  0.00  0.00           C+0
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HETATM    6  O   UNK     0      30.246  -8.567   0.000  0.00  0.00           O+0
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HETATM   27  C   UNK     0      19.581  -8.568   0.000  0.00  0.00           C+0
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HETATM   54  C   UNK     0      10.247 -10.792   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.914 -10.021   0.000  0.00  0.00           C+0
HETATM   56  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   38                                                       
CONECT    8    5    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   15   18    1                                             
CONECT   14    3                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13                                                            
CONECT   19    6   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38    7   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   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   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  110    0
END
Download

3D PDB for HMDB0112289 (PS(18:0/18:1(11Z)))

COMPND    HMDB0112289
HETATM    1  C1  UNL     1      -0.060  -1.128   6.567  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.403  -0.855   5.984  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.645   0.633   5.693  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.023   0.710   5.126  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.478   2.109   4.764  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.915   1.892   4.232  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.575   3.111   3.831  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.038   3.397   2.661  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.964   2.501   1.510  1.00  0.00           C  
HETATM   10  C10 UNL     1      -7.354   2.112   0.996  1.00  0.00           C  
HETATM   11  C11 UNL     1      -7.312   1.193  -0.190  1.00  0.00           C  
HETATM   12  C12 UNL     1      -6.681   1.801  -1.375  1.00  0.00           C  
HETATM   13  C13 UNL     1      -6.585   0.917  -2.580  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.754  -0.325  -2.363  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.341   0.050  -2.012  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.414  -1.093  -1.754  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.009  -0.625  -1.443  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.897   0.235  -0.257  1.00  0.00           C  
HETATM   19  O1  UNL     1      -2.844   0.499   0.519  1.00  0.00           O  
HETATM   20  O2  UNL     1      -0.672   0.801   0.034  1.00  0.00           O  
HETATM   21  C19 UNL     1      -0.512   1.631   1.134  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.243   3.011   0.659  1.00  0.00           C  
HETATM   23  O3  UNL     1       0.980   3.153  -0.097  1.00  0.00           O  
HETATM   24  C21 UNL     1       1.291   4.382  -0.631  1.00  0.00           C  
HETATM   25  O4  UNL     1       0.376   5.284  -0.375  1.00  0.00           O  
HETATM   26  C22 UNL     1       2.409   4.859  -1.401  1.00  0.00           C  
HETATM   27  C23 UNL     1       3.663   4.176  -1.554  1.00  0.00           C  
HETATM   28  C24 UNL     1       3.913   2.854  -2.156  1.00  0.00           C  
HETATM   29  C25 UNL     1       3.495   2.664  -3.571  1.00  0.00           C  
HETATM   30  C26 UNL     1       2.049   2.478  -3.780  1.00  0.00           C  
HETATM   31  C27 UNL     1       1.404   1.180  -3.566  1.00  0.00           C  
HETATM   32  C28 UNL     1       1.621   0.316  -2.420  1.00  0.00           C  
HETATM   33  C29 UNL     1       2.908  -0.476  -2.364  1.00  0.00           C  
HETATM   34  C30 UNL     1       2.963  -1.271  -1.058  1.00  0.00           C  
HETATM   35  C31 UNL     1       4.172  -2.101  -0.935  1.00  0.00           C  
HETATM   36  C32 UNL     1       4.498  -3.118  -1.937  1.00  0.00           C  
HETATM   37  C33 UNL     1       3.622  -4.271  -2.208  1.00  0.00           C  
HETATM   38  C34 UNL     1       2.254  -4.038  -2.739  1.00  0.00           C  
HETATM   39  C35 UNL     1       1.524  -5.366  -2.984  1.00  0.00           C  
HETATM   40  C36 UNL     1       0.137  -5.102  -3.512  1.00  0.00           C  
HETATM   41  C37 UNL     1       0.126  -4.342  -4.809  1.00  0.00           C  
HETATM   42  C38 UNL     1      -1.321  -4.141  -5.220  1.00  0.00           C  
HETATM   43  C39 UNL     1       0.483   1.154   2.161  1.00  0.00           C  
HETATM   44  O5  UNL     1       1.756   1.018   1.671  1.00  0.00           O  
HETATM   45  P1  UNL     1       2.760   0.486   2.922  1.00  0.00           P  
HETATM   46  O6  UNL     1       2.833   1.509   4.035  1.00  0.00           O  
HETATM   47  O7  UNL     1       2.156  -0.950   3.617  1.00  0.00           O  
HETATM   48  O8  UNL     1       4.344   0.240   2.364  1.00  0.00           O  
HETATM   49  C40 UNL     1       5.158  -0.132   3.417  1.00  0.00           C  
HETATM   50  C41 UNL     1       6.569  -0.348   2.874  1.00  0.00           C  
HETATM   51  N1  UNL     1       7.420  -0.740   3.997  1.00  0.00           N  
HETATM   52  C42 UNL     1       7.061   0.895   2.239  1.00  0.00           C  
HETATM   53  O9  UNL     1       8.077   1.476   2.642  1.00  0.00           O  
HETATM   54  O10 UNL     1       6.343   1.388   1.174  1.00  0.00           O  
HETATM   55  H1  UNL     1       0.575  -1.594   5.759  1.00  0.00           H  
HETATM   56  H2  UNL     1       0.420  -0.245   7.005  1.00  0.00           H  
HETATM   57  H3  UNL     1      -0.188  -1.934   7.347  1.00  0.00           H  
HETATM   58  H4  UNL     1      -2.238  -1.203   6.657  1.00  0.00           H  
HETATM   59  H5  UNL     1      -1.569  -1.401   5.024  1.00  0.00           H  
HETATM   60  H6  UNL     1      -0.868   1.001   5.025  1.00  0.00           H  
HETATM   61  H7  UNL     1      -1.613   1.108   6.716  1.00  0.00           H  
HETATM   62  H8  UNL     1      -3.013   0.138   4.151  1.00  0.00           H  
HETATM   63  H9  UNL     1      -3.750   0.228   5.800  1.00  0.00           H  
HETATM   64  H10 UNL     1      -3.480   2.789   5.613  1.00  0.00           H  
HETATM   65  H11 UNL     1      -2.879   2.449   3.893  1.00  0.00           H  
HETATM   66  H12 UNL     1      -4.784   1.094   3.483  1.00  0.00           H  
HETATM   67  H13 UNL     1      -5.439   1.468   5.155  1.00  0.00           H  
HETATM   68  H14 UNL     1      -5.702   3.892   4.616  1.00  0.00           H  
HETATM   69  H15 UNL     1      -6.539   4.388   2.467  1.00  0.00           H  
HETATM   70  H16 UNL     1      -5.367   2.968   0.694  1.00  0.00           H  
HETATM   71  H17 UNL     1      -5.488   1.556   1.784  1.00  0.00           H  
HETATM   72  H18 UNL     1      -7.812   3.102   0.695  1.00  0.00           H  
HETATM   73  H19 UNL     1      -7.992   1.748   1.811  1.00  0.00           H  
HETATM   74  H20 UNL     1      -8.387   0.963  -0.460  1.00  0.00           H  
HETATM   75  H21 UNL     1      -6.825   0.263   0.172  1.00  0.00           H  
HETATM   76  H22 UNL     1      -7.311   2.704  -1.640  1.00  0.00           H  
HETATM   77  H23 UNL     1      -5.707   2.233  -1.101  1.00  0.00           H  
HETATM   78  H24 UNL     1      -6.117   1.487  -3.405  1.00  0.00           H  
HETATM   79  H25 UNL     1      -7.614   0.678  -2.916  1.00  0.00           H  
HETATM   80  H26 UNL     1      -6.187  -1.076  -1.711  1.00  0.00           H  
HETATM   81  H27 UNL     1      -5.691  -0.817  -3.382  1.00  0.00           H  
HETATM   82  H28 UNL     1      -4.380   0.745  -1.154  1.00  0.00           H  
HETATM   83  H29 UNL     1      -3.860   0.660  -2.833  1.00  0.00           H  
HETATM   84  H30 UNL     1      -3.300  -1.693  -2.706  1.00  0.00           H  
HETATM   85  H31 UNL     1      -3.723  -1.808  -0.998  1.00  0.00           H  
HETATM   86  H32 UNL     1      -1.569  -0.126  -2.359  1.00  0.00           H  
HETATM   87  H33 UNL     1      -1.390  -1.534  -1.261  1.00  0.00           H  
HETATM   88  H34 UNL     1      -1.508   1.688   1.674  1.00  0.00           H  
HETATM   89  H35 UNL     1      -1.028   3.413   0.010  1.00  0.00           H  
HETATM   90  H36 UNL     1      -0.138   3.744   1.503  1.00  0.00           H  
HETATM   91  H37 UNL     1       2.058   5.262  -2.425  1.00  0.00           H  
HETATM   92  H38 UNL     1       2.664   5.904  -0.914  1.00  0.00           H  
HETATM   93  H39 UNL     1       4.351   4.900  -2.165  1.00  0.00           H  
HETATM   94  H40 UNL     1       4.247   4.179  -0.545  1.00  0.00           H  
HETATM   95  H41 UNL     1       5.037   2.675  -2.059  1.00  0.00           H  
HETATM   96  H42 UNL     1       3.501   2.069  -1.449  1.00  0.00           H  
HETATM   97  H43 UNL     1       3.885   3.548  -4.192  1.00  0.00           H  
HETATM   98  H44 UNL     1       4.049   1.799  -4.054  1.00  0.00           H  
HETATM   99  H45 UNL     1       1.431   3.273  -3.235  1.00  0.00           H  
HETATM  100  H46 UNL     1       1.866   2.772  -4.892  1.00  0.00           H  
HETATM  101  H47 UNL     1       0.263   1.402  -3.585  1.00  0.00           H  
HETATM  102  H48 UNL     1       1.512   0.588  -4.557  1.00  0.00           H  
HETATM  103  H49 UNL     1       1.484   0.890  -1.468  1.00  0.00           H  
HETATM  104  H50 UNL     1       0.759  -0.432  -2.384  1.00  0.00           H  
HETATM  105  H51 UNL     1       3.798   0.106  -2.474  1.00  0.00           H  
HETATM  106  H52 UNL     1       2.910  -1.252  -3.194  1.00  0.00           H  
HETATM  107  H53 UNL     1       3.062  -0.464  -0.227  1.00  0.00           H  
HETATM  108  H54 UNL     1       2.005  -1.700  -0.855  1.00  0.00           H  
HETATM  109  H55 UNL     1       4.136  -2.571   0.103  1.00  0.00           H  
HETATM  110  H56 UNL     1       5.044  -1.365  -0.792  1.00  0.00           H  
HETATM  111  H57 UNL     1       5.539  -3.518  -1.644  1.00  0.00           H  
HETATM  112  H58 UNL     1       4.712  -2.628  -2.945  1.00  0.00           H  
HETATM  113  H59 UNL     1       4.202  -4.978  -2.900  1.00  0.00           H  
HETATM  114  H60 UNL     1       3.526  -4.944  -1.280  1.00  0.00           H  
HETATM  115  H61 UNL     1       2.339  -3.553  -3.750  1.00  0.00           H  
HETATM  116  H62 UNL     1       1.677  -3.399  -2.095  1.00  0.00           H  
HETATM  117  H63 UNL     1       1.424  -5.850  -2.004  1.00  0.00           H  
HETATM  118  H64 UNL     1       2.064  -6.016  -3.681  1.00  0.00           H  
HETATM  119  H65 UNL     1      -0.349  -6.082  -3.685  1.00  0.00           H  
HETATM  120  H66 UNL     1      -0.499  -4.589  -2.738  1.00  0.00           H  
HETATM  121  H67 UNL     1       0.605  -4.925  -5.600  1.00  0.00           H  
HETATM  122  H68 UNL     1       0.576  -3.343  -4.745  1.00  0.00           H  
HETATM  123  H69 UNL     1      -1.962  -3.969  -4.331  1.00  0.00           H  
HETATM  124  H70 UNL     1      -1.434  -3.238  -5.859  1.00  0.00           H  
HETATM  125  H71 UNL     1      -1.670  -5.063  -5.704  1.00  0.00           H  
HETATM  126  H72 UNL     1       0.502   1.898   2.982  1.00  0.00           H  
HETATM  127  H73 UNL     1       0.159   0.180   2.602  1.00  0.00           H  
HETATM  128  H74 UNL     1       1.922  -1.531   2.860  1.00  0.00           H  
HETATM  129  H75 UNL     1       4.800  -1.065   3.902  1.00  0.00           H  
HETATM  130  H76 UNL     1       5.185   0.660   4.202  1.00  0.00           H  
HETATM  131  H77 UNL     1       6.547  -1.119   2.076  1.00  0.00           H  
HETATM  132  H78 UNL     1       7.518   0.111   4.598  1.00  0.00           H  
HETATM  133  H79 UNL     1       7.065  -1.569   4.478  1.00  0.00           H  
HETATM  134  H80 UNL     1       6.446   1.122   0.214  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3   58   59
CONECT    3    4   60   61
CONECT    4    5   62   63
CONECT    5    6   64   65
CONECT    6    7   66   67
CONECT    7    8    8   68
CONECT    8    9   69
CONECT    9   10   70   71
CONECT   10   11   72   73
CONECT   11   12   74   75
CONECT   12   13   76   77
CONECT   13   14   78   79
CONECT   14   15   80   81
CONECT   15   16   82   83
CONECT   16   17   84   85
CONECT   17   18   86   87
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   43   88
CONECT   22   23   89   90
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   91   92
CONECT   27   28   93   94
CONECT   28   29   95   96
CONECT   29   30   97   98
CONECT   30   31   99  100
CONECT   31   32  101  102
CONECT   32   33  103  104
CONECT   33   34  105  106
CONECT   34   35  107  108
CONECT   35   36  109  110
CONECT   36   37  111  112
CONECT   37   38  113  114
CONECT   38   39  115  116
CONECT   39   40  117  118
CONECT   40   41  119  120
CONECT   41   42  121  122
CONECT   42  123  124  125
CONECT   43   44  126  127
CONECT   44   45
CONECT   45   46   46   47   48
CONECT   47  128
CONECT   48   49
CONECT   49   50  129  130
CONECT   50   51   52  131
CONECT   51  132  133
CONECT   52   53   53   54
CONECT   54  134
END
Download

SMILES for HMDB0112289 (PS(18:0/18:1(11Z)))

[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC)C(O)=O
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INCHI for HMDB0112289 (PS(18:0/18:1(11Z)))

InChI=1S/C42H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,38-39H,3-13,15,17-37,43H2,1-2H3,(H,46,47)(H,48,49)/b16-14-/t38-,39+/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
PS(18:0/18:1)Lipid Annotator, HMDB
PSer(18:0/18:1)Lipid Annotator, HMDB
1-stearoyl-2-vaccenoyl-sn-glycero-3-phosphoserineLipid Annotator, HMDB
Phosphatidylserine(18:0/18:1)Lipid Annotator, HMDB
PS(36:1)Lipid Annotator, HMDB
PSer(36:1)Lipid Annotator, HMDB
PS(18:0/18:1(11Z))Lipid Annotator
1-octadecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphoserineLipid Annotator, HMDB
Phosphatidylserine(36:1)Lipid Annotator, HMDB
Chemical FormulaC42H80NO10P
Average Molecular Weight790.073
Monoisotopic Molecular Weight789.551984778
IUPAC Name(2S)-2-amino-3-({hydroxy[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)propanoic acid
Traditional Name(2S)-2-amino-3-{[hydroxy((2R)-2-[(11Z)-octadec-11-enoyloxy]-3-(octadecanoyloxy)propoxy)phosphoryl]oxy}propanoic acid
CAS Registry NumberNot Available
SMILES
[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC)C(O)=O
InChI Identifier
InChI=1S/C42H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,38-39H,3-13,15,17-37,43H2,1-2H3,(H,46,47)(H,48,49)/b16-14-/t38-,39+/m1/s1
InChI KeyLDPJFEPYYCUUOO-CGNMFZKDSA-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 DescriptorsNot Available
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
logP4.94ALOGPS
logP10.91ChemAxon
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 Count43ChemAxon
Refractivity216.35 m³·mol⁻¹ChemAxon
Polarizability94.99 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]+295.0731661259
DarkChem[M-H]-285.86231661259
DeepCCS[M+H]+281.07330932474
DeepCCS[M-H]-278.70430932474
DeepCCS[M-2H]-311.94530932474
DeepCCS[M+Na]+286.98630932474
AllCCS[M+H]+293.232859911
AllCCS[M+H-H2O]+293.332859911
AllCCS[M+NH4]+293.232859911
AllCCS[M+Na]+293.132859911
AllCCS[M-H]-283.232859911
AllCCS[M+Na-2H]-288.932859911
AllCCS[M+HCOO]-295.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PS(18:0/18:1(11Z))[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC)C(O)=O5166.8Standard polar33892256
PS(18:0/18:1(11Z))[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC)C(O)=O4758.0Standard non polar33892256
PS(18:0/18:1(11Z))[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC)C(O)=O5598.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - PS(18:0/18:1(11Z)) GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - PS(18:0/18:1(11Z)) GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - PS(18:0/18:1(11Z)) GC-MS (TMS_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(18:0/18:1(11Z)) 10V, Positive-QTOFsplash10-0a4i-0000079300-2cfe5bb77a60bb24e0752016-09-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(18:0/18:1(11Z)) 10V, Negative-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(18:0/18:1(11Z)) 20V, Negative-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(18:0/18:1(11Z)) 40V, Negative-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(18:0/18:1(11Z)) 10V, Positive-QTOFsplash10-03fr-0000001690-dab1e81094b582889f192021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(18:0/18:1(11Z)) 20V, Positive-QTOFsplash10-03di-0000000290-ec13b6db523d0d9d58ce2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(18:0/18:1(11Z)) 40V, Positive-QTOFsplash10-0a4i-0090003310-37d350319f45448a6c642021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(18:0/18:1(11Z)) 10V, Negative-QTOFsplash10-000i-0000000900-fe622cdc999efc524fd52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(18:0/18:1(11Z)) 20V, Negative-QTOFsplash10-000i-0000000900-a50108dabb7bd3623c4b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(18:0/18:1(11Z)) 40V, Negative-QTOFsplash10-0gd0-0070900800-281b84595f9bb71003732021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(18:0/18:1(11Z)) 10V, Positive-QTOFsplash10-0a4j-0000004900-8ddd472a449c7238e6d52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(18:0/18:1(11Z)) 20V, Positive-QTOFsplash10-0a4m-0400004900-d50ddf3988d0dcf203782021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(18:0/18:1(11Z)) 40V, Positive-QTOFsplash10-0a4m-0400004900-d50ddf3988d0dcf203782021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(18:0/18:1(11Z)) 10V, Positive-QTOFsplash10-0006-0000001900-92358d2708fbe52da6ae2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(18:0/18:1(11Z)) 20V, Positive-QTOFsplash10-0a4l-0003069700-0b11fc1d31df804fe9bd2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(18:0/18:1(11Z)) 40V, Positive-QTOFsplash10-0a4i-0003069300-1f2b15ffbc23b6d8895c2021-09-25Wishart 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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131819699
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 ReferencesNot Available