MiMeDB: Showing metabocard for PS(15:0/14:0) (MMDBc0056408)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-07-07 21:02:59 UTC

Update Date

2025-01-16 23:13:26 UTC

Metabolite ID

MMDBc0056408

Metabolite Identification

Common Name

PS(15:0/14:0)

Description

PS(15:0/14:0) is a phosphatidylserine. It is a glycerophospholipid in which a phosphorylserine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, phosphatidylserines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions. PS(15:0/14:0), in particular, consists of one chain of pentadecanoic acid at the C-1 position and one chain of myristic acid at the C-2 position. Phosphatidylserine or 1,2-diacyl-sn-glycero-3-phospho-L-serine is distributed widely among animals, plants, and microorganisms. Phosphatidylserine is an acidic (anionic) phospholipid with three ionizable groups (i.e. the phosphate moiety, the amino group and the carboxyl group). As with other acidic lipids, it exists in nature in salt form, but it has a high propensity to chelate calcium via the charged oxygen atoms of both the carboxyl and phosphate moieties, modifying the conformation of the polar head group. This interaction may be of considerable relevance to the biological function of phosphatidylserine. While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. Phosphatidylserines typically carry a net charge of -1 at physiological pH. They mostly have a palmitic or stearic acid on carbon 1 and a long chain unsaturated fatty acid (e.g. 18:2, 20:4 and 22:6) on carbon 2. PS biosynthesis involves an exchange reaction of serine for ethanolamine in PE.

Structure

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

PS(15:0/14:0)
  Mrv1652308101903172D          

 49 48  0  0  1  0            999 V2000
   21.1276   -3.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2288   -4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5536   -4.5894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8784   -4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9038   -4.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2032   -4.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0267   -5.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5790   -4.1996    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.1892   -3.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9688   -4.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2541   -3.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9292   -4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6043   -3.8098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1413   -5.3987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3005   -3.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0978   -3.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3005   -2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1079   -4.4925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4888   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4888   -3.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7747   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0605   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3464   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6322   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9181   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2039   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4898   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7757   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0615   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3474   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6333   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9191   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2050   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4908   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3122   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3122   -6.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5981   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8839   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1698   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7415   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0273   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5991   -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
    8.4567   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7425   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0284   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  1  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6 19  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13  1  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35  7  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

HMDB0112320
     RDKit          3D
PS(15:0/14:0)
115114  0  0  0  0  0  0  0  0999 V2000
  -13.2239    3.7645   -1.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3217    3.9335   -0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8768    4.1742   -1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9923    4.3417    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5671    4.5806   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9423    3.4836   -1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9392    2.1592   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2926    1.1423   -1.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2299   -0.2312   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4675   -0.2832    0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0371    0.1241    0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2073   -0.7039   -0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2001   -2.1498    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6614   -2.4402    1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2351   -2.0440    1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609   -2.1462    2.7259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826   -1.5722    0.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835   -1.1807    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204   -2.2643    0.3685 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6725   -3.3213    1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -4.3749    1.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319   -5.5960    2.1958 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.3749   -5.1966    3.1944 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039   -5.6962    3.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -7.0757    1.4958 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521   -7.4365    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593   -8.7662   -0.0450 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8837   -9.0560   -0.9171 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5220   -8.7270   -0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468   -8.9304   -2.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893   -8.4652   -0.2237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461   -1.7624    0.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9032   -1.9460   -0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415   -2.5919   -1.8136 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2916   -1.4750   -1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7318   -0.5965    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062    0.6556    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3833    1.5207    1.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8308    1.9308    1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0900    2.6964   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5762    3.0912   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4827    1.9132   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9155    2.2305   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5123    2.9209   -1.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1240    4.2871   -1.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2977    5.3363   -0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7501    5.4205   -0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3755    2.7164   -2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8317    4.3873   -2.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2540    4.1813   -1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6875    4.7197    0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3432    2.9838   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8039    5.0872   -1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5802    3.3079   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3548    5.2615    0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1324    3.5153    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5364    5.4997   -0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0019    4.8080    0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4847    3.4044   -1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9010    3.7451   -1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4011    2.3314    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9969    1.8664   -0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8885    1.1006   -2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2934    1.5175   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9286   -1.0022   -1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3009   -0.4917   -0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9714    0.3605    1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5245   -1.3198    1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9465    1.1918    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5867    0.0374    1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766   -0.3174   -0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5198   -0.6112   -1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707   -2.7238   -0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2309   -2.5663   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7239   -3.5376    1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2333   -1.9773    2.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245   -0.5137   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0275   -0.4637    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359   -2.7878   -0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3439   -3.7829    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8026   -3.0405    2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5012   -4.9112    2.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607   -7.5549    1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031   -6.6368   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438   -9.5786    0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778   -9.4727   -0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999   -9.6100   -1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116   -8.3350    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886   -0.8343   -1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9630   -2.3499   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6195   -1.1632    1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8118   -0.3727   -0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8630    1.2122   -0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666    0.3767    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7781    2.4435    1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2450    0.9503    2.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4232    1.0062    1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1395    2.5752    2.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5512    3.6653   -0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8802    2.1455   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6136    3.6864   -1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8300    3.7841    0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2657    1.2786    0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2141    1.2150   -1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2445    2.6846    0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4595    1.2142   -0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6385    2.8794   -1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3428    2.2733   -2.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9348    4.6002   -2.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2090    4.4187   -2.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814    5.1940    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9981    6.3057   -1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138    6.4886   -0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8576    4.9315    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3459    4.9260   -1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 19 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  0
  6 60  1  0
  7 61  1  0
  7 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
  9 66  1  0
 10 67  1  0
 10 68  1  0
 11 69  1  0
 11 70  1  0
 12 71  1  0
 12 72  1  0
 13 73  1  0
 13 74  1  0
 14 75  1  0
 14 76  1  0
 18 77  1  0
 18 78  1  0
 19 79  1  6
 20 80  1  0
 20 81  1  0
 24 82  1  0
 26 83  1  0
 26 84  1  0
 27 85  1  1
 28 86  1  0
 28 87  1  0
 31 88  1  0
 35 89  1  0
 35 90  1  0
 36 91  1  0
 36 92  1  0
 37 93  1  0
 37 94  1  0
 38 95  1  0
 38 96  1  0
 39 97  1  0
 39 98  1  0
 40 99  1  0
 40100  1  0
 41101  1  0
 41102  1  0
 42103  1  0
 42104  1  0
 43105  1  0
 43106  1  0
 44107  1  0
 44108  1  0
 45109  1  0
 45110  1  0
 46111  1  0
 46112  1  0
 47113  1  0
 47114  1  0
 47115  1  0
M  END

PS(15:0/14:0)
  Mrv1652308101903172D          

 49 48  0  0  1  0            999 V2000
   21.1276   -3.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2288   -4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5536   -4.5894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8784   -4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9038   -4.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2032   -4.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0267   -5.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5790   -4.1996    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.1892   -3.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9688   -4.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2541   -3.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9292   -4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6043   -3.8098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1413   -5.3987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3005   -3.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0978   -3.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3005   -2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1079   -4.4925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4888   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4888   -3.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7747   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0605   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3464   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6322   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9181   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2039   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4898   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7757   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0615   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3474   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6333   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9191   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2050   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4908   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3122   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3122   -6.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5981   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8839   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1698   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7415   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0273   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5991   -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
    8.4567   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7425   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0284   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  1  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6 19  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13  1  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35  7  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0056408

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H68NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-33(37)43-28-31(29-44-47(41,42)45-30-32(36)35(39)40)46-34(38)27-25-23-21-19-16-14-12-10-8-6-4-2/h31-32H,3-30,36H2,1-2H3,(H,39,40)(H,41,42)/t31-,32+/m1/s1

> <INCHI_KEY>
GWKQPGOYCJXXBO-ZWXJPIIXSA-N

> <FORMULA>
C35H68NO10P

> <MOLECULAR_WEIGHT>
693.9

> <EXACT_MASS>
693.458084392

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
81.50960035781557

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({hydroxy[(2R)-3-(pentadecanoyloxy)-2-(tetradecanoyloxy)propoxy]phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
8.159800770565937

> <ALOGPS_LOGS>
-6.58

> <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>
183.0308

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[hydroxy((2R)-3-(pentadecanoyloxy)-2-(tetradecanoyloxy)propoxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0112320
     RDKit          3D
PS(15:0/14:0)
115114  0  0  0  0  0  0  0  0999 V2000
  -13.2239    3.7645   -1.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3217    3.9335   -0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8768    4.1742   -1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9923    4.3417    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5671    4.5806   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9423    3.4836   -1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9392    2.1592   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2926    1.1423   -1.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2299   -0.2312   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4675   -0.2832    0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0371    0.1241    0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2073   -0.7039   -0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2001   -2.1498    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6614   -2.4402    1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2351   -2.0440    1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609   -2.1462    2.7259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826   -1.5722    0.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835   -1.1807    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204   -2.2643    0.3685 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6725   -3.3213    1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -4.3749    1.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319   -5.5960    2.1958 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.3749   -5.1966    3.1944 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039   -5.6962    3.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -7.0757    1.4958 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521   -7.4365    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593   -8.7662   -0.0450 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8837   -9.0560   -0.9171 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5220   -8.7270   -0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468   -8.9304   -2.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893   -8.4652   -0.2237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461   -1.7624    0.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9032   -1.9460   -0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415   -2.5919   -1.8136 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2916   -1.4750   -1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7318   -0.5965    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062    0.6556    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3833    1.5207    1.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8308    1.9308    1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0900    2.6964   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5762    3.0912   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4827    1.9132   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9155    2.2305   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5123    2.9209   -1.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1240    4.2871   -1.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2977    5.3363   -0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7501    5.4205   -0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3755    2.7164   -2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8317    4.3873   -2.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2540    4.1813   -1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6875    4.7197    0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3432    2.9838   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8039    5.0872   -1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5802    3.3079   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3548    5.2615    0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1324    3.5153    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5364    5.4997   -0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0019    4.8080    0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4847    3.4044   -1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9010    3.7451   -1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4011    2.3314    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9969    1.8664   -0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8885    1.1006   -2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2934    1.5175   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9286   -1.0022   -1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3009   -0.4917   -0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9714    0.3605    1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5245   -1.3198    1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9465    1.1918    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5867    0.0374    1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766   -0.3174   -0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5198   -0.6112   -1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707   -2.7238   -0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2309   -2.5663   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7239   -3.5376    1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2333   -1.9773    2.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245   -0.5137   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0275   -0.4637    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359   -2.7878   -0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3439   -3.7829    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8026   -3.0405    2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5012   -4.9112    2.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607   -7.5549    1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031   -6.6368   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438   -9.5786    0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778   -9.4727   -0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999   -9.6100   -1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116   -8.3350    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886   -0.8343   -1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9630   -2.3499   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6195   -1.1632    1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8118   -0.3727   -0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8630    1.2122   -0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666    0.3767    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7781    2.4435    1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2450    0.9503    2.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4232    1.0062    1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1395    2.5752    2.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5512    3.6653   -0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8802    2.1455   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6136    3.6864   -1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8300    3.7841    0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2657    1.2786    0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2141    1.2150   -1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2445    2.6846    0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4595    1.2142   -0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6385    2.8794   -1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3428    2.2733   -2.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9348    4.6002   -2.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2090    4.4187   -2.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814    5.1940    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9981    6.3057   -1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138    6.4886   -0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8576    4.9315    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3459    4.9260   -1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 19 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  0
  6 60  1  0
  7 61  1  0
  7 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
  9 66  1  0
 10 67  1  0
 10 68  1  0
 11 69  1  0
 11 70  1  0
 12 71  1  0
 12 72  1  0
 13 73  1  0
 13 74  1  0
 14 75  1  0
 14 76  1  0
 18 77  1  0
 18 78  1  0
 19 79  1  6
 20 80  1  0
 20 81  1  0
 24 82  1  0
 26 83  1  0
 26 84  1  0
 27 85  1  1
 28 86  1  0
 28 87  1  0
 31 88  1  0
 35 89  1  0
 35 90  1  0
 36 91  1  0
 36 92  1  0
 37 93  1  0
 37 94  1  0
 38 95  1  0
 38 96  1  0
 39 97  1  0
 39 98  1  0
 40 99  1  0
 40100  1  0
 41101  1  0
 41102  1  0
 42103  1  0
 42104  1  0
 43105  1  0
 43106  1  0
 44107  1  0
 44108  1  0
 45109  1  0
 45110  1  0
 46111  1  0
 46112  1  0
 47113  1  0
 47114  1  0
 47115  1  0
M  END

HEADER    PROTEIN                                 10-AUG-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PS(15:0/14:0)                                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-AUG-19         0                                  
HETATM    1  H   UNK     0      39.438  -5.837   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      34.027  -7.839   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.767  -8.567   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.506  -7.839   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      35.287  -8.567   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      30.246  -8.567   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      31.783 -10.022   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0      36.547  -7.839   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0      35.820  -6.579   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      37.275  -9.100   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      37.808  -7.112   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      39.068  -7.839   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      40.328  -7.112   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      33.864 -10.078   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0      41.628  -5.967   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      43.116  -6.829   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      41.628  -4.390   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      41.268  -8.386   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      28.912  -7.797   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      28.912  -6.357   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      27.579  -8.568   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.246  -7.797   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.913  -8.568   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.580  -7.797   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.247  -8.568   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.914  -7.797   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.581  -8.568   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.248  -7.797   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.915  -8.568   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.582  -7.797   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.249  -8.568   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.916  -7.797   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.583  -8.568   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.250  -7.797   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      30.449 -10.792   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      30.449 -12.232   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      29.116 -10.021   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      27.783 -10.792   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      26.450 -10.021   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.117 -10.792   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      23.784 -10.021   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.451 -10.792   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.118 -10.021   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      19.785 -10.792   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.452 -10.021   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.119 -10.792   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.786 -10.021   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.453 -10.792   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.120 -10.021   0.000  0.00  0.00           C+0
CONECT    1   13                                                            
CONECT    2    3    5                                                       
CONECT    3    2    7   14    4                                             
CONECT    4    3    6                                                       
CONECT    5    2    8                                                       
CONECT    6    4   19                                                       
CONECT    7    3   35                                                       
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                                                            
CONECT   35    7   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   96    0
END

COMPND    HMDB0112320
HETATM    1  C1  UNL     1     -13.224   3.764  -1.827  1.00  0.00           C  
HETATM    2  C2  UNL     1     -12.322   3.933  -0.647  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.877   4.174  -1.064  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.992   4.342   0.150  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.567   4.581  -0.227  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.942   3.484  -1.024  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.939   2.159  -0.285  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.293   1.142  -1.171  1.00  0.00           C  
HETATM    9  C9  UNL     1      -7.230  -0.231  -0.545  1.00  0.00           C  
HETATM   10  C10 UNL     1      -6.468  -0.283   0.722  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.037   0.124   0.640  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.207  -0.704  -0.296  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.200  -2.150   0.102  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.661  -2.440   1.449  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.235  -2.044   1.588  1.00  0.00           C  
HETATM   16  O1  UNL     1      -1.661  -2.146   2.726  1.00  0.00           O  
HETATM   17  O2  UNL     1      -1.483  -1.572   0.566  1.00  0.00           O  
HETATM   18  C16 UNL     1      -0.184  -1.181   0.425  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.820  -2.264   0.368  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.673  -3.321   1.384  1.00  0.00           C  
HETATM   21  O3  UNL     1       1.575  -4.375   1.051  1.00  0.00           O  
HETATM   22  P1  UNL     1       1.432  -5.596   2.196  1.00  0.00           P  
HETATM   23  O4  UNL     1       0.375  -5.197   3.194  1.00  0.00           O  
HETATM   24  O5  UNL     1       2.904  -5.696   3.020  1.00  0.00           O  
HETATM   25  O6  UNL     1       1.015  -7.076   1.496  1.00  0.00           O  
HETATM   26  C19 UNL     1       2.052  -7.436   0.632  1.00  0.00           C  
HETATM   27  C20 UNL     1       1.759  -8.766  -0.045  1.00  0.00           C  
HETATM   28  N1  UNL     1       2.884  -9.056  -0.917  1.00  0.00           N  
HETATM   29  C21 UNL     1       0.522  -8.727  -0.832  1.00  0.00           C  
HETATM   30  O7  UNL     1       0.547  -8.930  -2.066  1.00  0.00           O  
HETATM   31  O8  UNL     1      -0.689  -8.465  -0.224  1.00  0.00           O  
HETATM   32  O9  UNL     1       2.146  -1.762   0.273  1.00  0.00           O  
HETATM   33  C22 UNL     1       2.903  -1.946  -0.853  1.00  0.00           C  
HETATM   34  O10 UNL     1       2.341  -2.592  -1.814  1.00  0.00           O  
HETATM   35  C23 UNL     1       4.292  -1.475  -1.055  1.00  0.00           C  
HETATM   36  C24 UNL     1       4.732  -0.597   0.057  1.00  0.00           C  
HETATM   37  C25 UNL     1       3.906   0.656   0.156  1.00  0.00           C  
HETATM   38  C26 UNL     1       4.383   1.521   1.297  1.00  0.00           C  
HETATM   39  C27 UNL     1       5.831   1.931   1.135  1.00  0.00           C  
HETATM   40  C28 UNL     1       6.090   2.696  -0.102  1.00  0.00           C  
HETATM   41  C29 UNL     1       7.576   3.091  -0.203  1.00  0.00           C  
HETATM   42  C30 UNL     1       8.483   1.913  -0.240  1.00  0.00           C  
HETATM   43  C31 UNL     1       9.915   2.231  -0.323  1.00  0.00           C  
HETATM   44  C32 UNL     1      10.512   2.921  -1.461  1.00  0.00           C  
HETATM   45  C33 UNL     1      10.124   4.287  -1.843  1.00  0.00           C  
HETATM   46  C34 UNL     1      10.298   5.336  -0.767  1.00  0.00           C  
HETATM   47  C35 UNL     1      11.750   5.421  -0.343  1.00  0.00           C  
HETATM   48  H1  UNL     1     -13.376   2.716  -2.120  1.00  0.00           H  
HETATM   49  H2  UNL     1     -12.832   4.387  -2.666  1.00  0.00           H  
HETATM   50  H3  UNL     1     -14.254   4.181  -1.631  1.00  0.00           H  
HETATM   51  H4  UNL     1     -12.688   4.720   0.033  1.00  0.00           H  
HETATM   52  H5  UNL     1     -12.343   2.984  -0.074  1.00  0.00           H  
HETATM   53  H6  UNL     1     -10.804   5.087  -1.679  1.00  0.00           H  
HETATM   54  H7  UNL     1     -10.580   3.308  -1.675  1.00  0.00           H  
HETATM   55  H8  UNL     1     -10.355   5.262   0.669  1.00  0.00           H  
HETATM   56  H9  UNL     1     -10.132   3.515   0.876  1.00  0.00           H  
HETATM   57  H10 UNL     1      -8.536   5.500  -0.848  1.00  0.00           H  
HETATM   58  H11 UNL     1      -8.002   4.808   0.697  1.00  0.00           H  
HETATM   59  H12 UNL     1      -8.485   3.404  -1.992  1.00  0.00           H  
HETATM   60  H13 UNL     1      -6.901   3.745  -1.239  1.00  0.00           H  
HETATM   61  H14 UNL     1      -7.401   2.331   0.665  1.00  0.00           H  
HETATM   62  H15 UNL     1      -8.997   1.866  -0.146  1.00  0.00           H  
HETATM   63  H16 UNL     1      -7.888   1.101  -2.112  1.00  0.00           H  
HETATM   64  H17 UNL     1      -6.293   1.517  -1.465  1.00  0.00           H  
HETATM   65  H18 UNL     1      -6.929  -1.002  -1.284  1.00  0.00           H  
HETATM   66  H19 UNL     1      -8.301  -0.492  -0.285  1.00  0.00           H  
HETATM   67  H20 UNL     1      -6.971   0.360   1.471  1.00  0.00           H  
HETATM   68  H21 UNL     1      -6.524  -1.320   1.120  1.00  0.00           H  
HETATM   69  H22 UNL     1      -4.946   1.192   0.352  1.00  0.00           H  
HETATM   70  H23 UNL     1      -4.587   0.037   1.651  1.00  0.00           H  
HETATM   71  H24 UNL     1      -3.177  -0.317  -0.261  1.00  0.00           H  
HETATM   72  H25 UNL     1      -4.520  -0.611  -1.355  1.00  0.00           H  
HETATM   73  H26 UNL     1      -3.571  -2.724  -0.634  1.00  0.00           H  
HETATM   74  H27 UNL     1      -5.231  -2.566  -0.024  1.00  0.00           H  
HETATM   75  H28 UNL     1      -3.724  -3.538   1.621  1.00  0.00           H  
HETATM   76  H29 UNL     1      -4.233  -1.977   2.276  1.00  0.00           H  
HETATM   77  H30 UNL     1      -0.125  -0.514  -0.487  1.00  0.00           H  
HETATM   78  H31 UNL     1       0.027  -0.464   1.291  1.00  0.00           H  
HETATM   79  H32 UNL     1       0.636  -2.788  -0.638  1.00  0.00           H  
HETATM   80  H33 UNL     1      -0.344  -3.783   1.273  1.00  0.00           H  
HETATM   81  H34 UNL     1       0.803  -3.040   2.436  1.00  0.00           H  
HETATM   82  H35 UNL     1       3.501  -4.911   2.827  1.00  0.00           H  
HETATM   83  H36 UNL     1       2.961  -7.555   1.257  1.00  0.00           H  
HETATM   84  H37 UNL     1       2.203  -6.637  -0.101  1.00  0.00           H  
HETATM   85  H38 UNL     1       1.744  -9.579   0.715  1.00  0.00           H  
HETATM   86  H39 UNL     1       3.678  -9.473  -0.399  1.00  0.00           H  
HETATM   87  H40 UNL     1       2.600  -9.610  -1.759  1.00  0.00           H  
HETATM   88  H41 UNL     1      -0.812  -8.335   0.764  1.00  0.00           H  
HETATM   89  H42 UNL     1       4.289  -0.834  -1.988  1.00  0.00           H  
HETATM   90  H43 UNL     1       4.963  -2.350  -1.199  1.00  0.00           H  
HETATM   91  H44 UNL     1       4.619  -1.163   1.026  1.00  0.00           H  
HETATM   92  H45 UNL     1       5.812  -0.373  -0.093  1.00  0.00           H  
HETATM   93  H46 UNL     1       3.863   1.212  -0.803  1.00  0.00           H  
HETATM   94  H47 UNL     1       2.867   0.377   0.394  1.00  0.00           H  
HETATM   95  H48 UNL     1       3.778   2.443   1.380  1.00  0.00           H  
HETATM   96  H49 UNL     1       4.245   0.950   2.236  1.00  0.00           H  
HETATM   97  H50 UNL     1       6.423   1.006   1.244  1.00  0.00           H  
HETATM   98  H51 UNL     1       6.140   2.575   2.001  1.00  0.00           H  
HETATM   99  H52 UNL     1       5.551   3.665  -0.053  1.00  0.00           H  
HETATM  100  H53 UNL     1       5.880   2.145  -1.039  1.00  0.00           H  
HETATM  101  H54 UNL     1       7.614   3.686  -1.131  1.00  0.00           H  
HETATM  102  H55 UNL     1       7.830   3.784   0.629  1.00  0.00           H  
HETATM  103  H56 UNL     1       8.266   1.279   0.680  1.00  0.00           H  
HETATM  104  H57 UNL     1       8.214   1.215  -1.081  1.00  0.00           H  
HETATM  105  H58 UNL     1      10.245   2.685   0.675  1.00  0.00           H  
HETATM  106  H59 UNL     1      10.459   1.214  -0.256  1.00  0.00           H  
HETATM  107  H60 UNL     1      11.638   2.879  -1.341  1.00  0.00           H  
HETATM  108  H61 UNL     1      10.343   2.273  -2.378  1.00  0.00           H  
HETATM  109  H62 UNL     1      10.935   4.600  -2.620  1.00  0.00           H  
HETATM  110  H63 UNL     1       9.209   4.419  -2.390  1.00  0.00           H  
HETATM  111  H64 UNL     1       9.681   5.194   0.119  1.00  0.00           H  
HETATM  112  H65 UNL     1       9.998   6.306  -1.228  1.00  0.00           H  
HETATM  113  H66 UNL     1      12.014   6.489  -0.220  1.00  0.00           H  
HETATM  114  H67 UNL     1      11.858   4.931   0.635  1.00  0.00           H  
HETATM  115  H68 UNL     1      12.346   4.926  -1.137  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3   51   52
CONECT    3    4   53   54
CONECT    4    5   55   56
CONECT    5    6   57   58
CONECT    6    7   59   60
CONECT    7    8   61   62
CONECT    8    9   63   64
CONECT    9   10   65   66
CONECT   10   11   67   68
CONECT   11   12   69   70
CONECT   12   13   71   72
CONECT   13   14   73   74
CONECT   14   15   75   76
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   77   78
CONECT   19   20   32   79
CONECT   20   21   80   81
CONECT   21   22
CONECT   22   23   23   24   25
CONECT   24   82
CONECT   25   26
CONECT   26   27   83   84
CONECT   27   28   29   85
CONECT   28   86   87
CONECT   29   30   30   31
CONECT   31   88
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36   89   90
CONECT   36   37   91   92
CONECT   37   38   93   94
CONECT   38   39   95   96
CONECT   39   40   97   98
CONECT   40   41   99  100
CONECT   41   42  101  102
CONECT   42   43  103  104
CONECT   43   44  105  106
CONECT   44   45  107  108
CONECT   45   46  109  110
CONECT   46   47  111  112
CONECT   47  113  114  115
END

HMDB0112320
     RDKit          3D
PS(15:0/14:0)
115114  0  0  0  0  0  0  0  0999 V2000
  -13.2239    3.7645   -1.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3217    3.9335   -0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8768    4.1742   -1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9923    4.3417    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5671    4.5806   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9423    3.4836   -1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9392    2.1592   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2926    1.1423   -1.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2299   -0.2312   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4675   -0.2832    0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0371    0.1241    0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2073   -0.7039   -0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2001   -2.1498    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6614   -2.4402    1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2351   -2.0440    1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609   -2.1462    2.7259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826   -1.5722    0.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835   -1.1807    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204   -2.2643    0.3685 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6725   -3.3213    1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -4.3749    1.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319   -5.5960    2.1958 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.3749   -5.1966    3.1944 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039   -5.6962    3.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -7.0757    1.4958 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521   -7.4365    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593   -8.7662   -0.0450 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8837   -9.0560   -0.9171 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5220   -8.7270   -0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468   -8.9304   -2.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893   -8.4652   -0.2237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461   -1.7624    0.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9032   -1.9460   -0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415   -2.5919   -1.8136 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2916   -1.4750   -1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7318   -0.5965    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062    0.6556    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3833    1.5207    1.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8308    1.9308    1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0900    2.6964   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5762    3.0912   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4827    1.9132   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9155    2.2305   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5123    2.9209   -1.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1240    4.2871   -1.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2977    5.3363   -0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7501    5.4205   -0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3755    2.7164   -2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8317    4.3873   -2.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2540    4.1813   -1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6875    4.7197    0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3432    2.9838   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8039    5.0872   -1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5802    3.3079   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3548    5.2615    0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1324    3.5153    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5364    5.4997   -0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0019    4.8080    0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4847    3.4044   -1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9010    3.7451   -1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4011    2.3314    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9969    1.8664   -0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8885    1.1006   -2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2934    1.5175   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9286   -1.0022   -1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3009   -0.4917   -0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9714    0.3605    1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5245   -1.3198    1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9465    1.1918    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5867    0.0374    1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766   -0.3174   -0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5198   -0.6112   -1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707   -2.7238   -0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2309   -2.5663   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7239   -3.5376    1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2333   -1.9773    2.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245   -0.5137   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0275   -0.4637    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359   -2.7878   -0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3439   -3.7829    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8026   -3.0405    2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5012   -4.9112    2.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607   -7.5549    1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031   -6.6368   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438   -9.5786    0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778   -9.4727   -0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999   -9.6100   -1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116   -8.3350    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886   -0.8343   -1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9630   -2.3499   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6195   -1.1632    1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8118   -0.3727   -0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8630    1.2122   -0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666    0.3767    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7781    2.4435    1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2450    0.9503    2.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4232    1.0062    1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1395    2.5752    2.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5512    3.6653   -0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8802    2.1455   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6136    3.6864   -1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8300    3.7841    0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2657    1.2786    0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2141    1.2150   -1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2445    2.6846    0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4595    1.2142   -0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6385    2.8794   -1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3428    2.2733   -2.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9348    4.6002   -2.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2090    4.4187   -2.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814    5.1940    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9981    6.3057   -1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138    6.4886   -0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8576    4.9315    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3459    4.9260   -1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 19 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  0
  6 60  1  0
  7 61  1  0
  7 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
  9 66  1  0
 10 67  1  0
 10 68  1  0
 11 69  1  0
 11 70  1  0
 12 71  1  0
 12 72  1  0
 13 73  1  0
 13 74  1  0
 14 75  1  0
 14 76  1  0
 18 77  1  0
 18 78  1  0
 19 79  1  6
 20 80  1  0
 20 81  1  0
 24 82  1  0
 26 83  1  0
 26 84  1  0
 27 85  1  1
 28 86  1  0
 28 87  1  0
 31 88  1  0
 35 89  1  0
 35 90  1  0
 36 91  1  0
 36 92  1  0
 37 93  1  0
 37 94  1  0
 38 95  1  0
 38 96  1  0
 39 97  1  0
 39 98  1  0
 40 99  1  0
 40100  1  0
 41101  1  0
 41102  1  0
 42103  1  0
 42104  1  0
 43105  1  0
 43106  1  0
 44107  1  0
 44108  1  0
 45109  1  0
 45110  1  0
 46111  1  0
 46112  1  0
 47113  1  0
 47114  1  0
 47115  1  0
M  END

Synonyms

Value	Source
1-Pentadecanoyl-2-myristoyl-sn-glycero-3-phosphoserine	HMDB
PS(29:0)	HMDB
pSer(15:0/14:0)	HMDB
pSer(29:0)	HMDB
Phosphatidylserine(15:0/14:0)	HMDB
Phosphatidylserine(29:0)	HMDB
1-Pentadecanoyl-2-tetradecanoyl-sn-glycero-3-phosphoserine	HMDB
1-pentadecanoyl-2-myristoyl-sn-glycero-3-phosphoserine	SMPDB, HMDB
PS(29:0)	SMPDB, HMDB
Pser(15:0/14:0)	SMPDB, HMDB
Pser(29:0)	SMPDB, HMDB
Phosphatidylserine(15:0/14:0)	SMPDB, HMDB
PS(15:0/14:0)	SMPDB

Molecular Formula

C₃₅H₆₈NO₁₀P

Average Mass

693.9

Monoisotopic Mass

693.458084392

IUPAC Name

(2S)-2-amino-3-({hydroxy[(2R)-3-(pentadecanoyloxy)-2-(tetradecanoyloxy)propoxy]phosphoryl}oxy)propanoic acid

Traditional Name

(2S)-2-amino-3-{[hydroxy((2R)-3-(pentadecanoyloxy)-2-(tetradecanoyloxy)propoxy)phosphoryl]oxy}propanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)C(O)=O

InChI Identifier

InChI=1S/C35H68NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-33(37)43-28-31(29-44-47(41,42)45-30-32(36)35(39)40)46-34(38)27-25-23-21-19-16-14-12-10-8-6-4-2/h31-32H,3-30,36H2,1-2H3,(H,39,40)(H,41,42)/t31-,32+/m1/s1

InChI Key

GWKQPGOYCJXXBO-ZWXJPIIXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylserines. These are glycerophosphoserines in which two fatty acids are bonded to the glycerol moiety through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoserines

Direct Parent

Phosphatidylserines

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Diacylglycerophosphoserines (LMGP03010140 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00018 g/L	ALOGPS
logP	3.75	ALOGPS
logP	8.16	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	1.47	ChemAxon
pKa (Strongest Basic)	9.38	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	171.68 Å²	ChemAxon
Rotatable Bond Count	37	ChemAxon
Refractivity	183.03 m³·mol⁻¹	ChemAxon
Polarizability	81.51 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0021664	L-Serine	Cytidine monophosphate	CDP-diacylglycerol--serine O-phosphatidyltransferase	Transfer of CDP-diacylglycerol--serine O-phosphatidyl group	PathBank	31602464
MMDBr0021665	PS(15:0/14:0)	PE(15:0/14:0)	Phosphatidylserine decarboxylase proenzyme	Carboxylation	PathBank	31602464

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0112320

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

74875766

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52925250

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for PS(15:0/14:0) (MMDBc0056408)

MOL for #<Metabolite:0x00005645c9e64ac8>

3D MOL for #<Metabolite:0x00005645c9e64ac8>

3D SDF for #<Metabolite:0x00005645c9e64ac8>

3D-SDF for #<Metabolite:0x00005645c9e64ac8>

PDB for #<Metabolite:0x00005645c9e64ac8>

3D PDB for #<Metabolite:0x00005645c9e64ac8>

SMILES for #<Metabolite:0x00005645c9e64ac8>

INCHI for #<Metabolite:0x00005645c9e64ac8>

Structure for #<Metabolite:0x00005645c9e64ac8>

3D Structure for #<Metabolite:0x00005645c9e64ac8>