MiMeDB: Showing metabocard for PS(18:1(9Z)/18:1(11Z)) (MMDBc0047308)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:18:57 UTC

Update Date

2022-09-01 01:43:52 UTC

Metabolite ID

MMDBc0047308

Metabolite Identification

Common Name

PS(18:1(9Z)/18:1(11Z))

Description

PS(18:1(9Z)/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(18:1(9Z)/18:1(11Z)), in particular, consists of one 9Z-octadecenoyl 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

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

PS(18:1(9Z)/18:1(11Z))
  Mrv1652303302022192D          

 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
    8.9507   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2365   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5224   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8082   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0941   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3799   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6658   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9517   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2376   -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
    8.3458   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6317   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9175   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2034   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4892   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7751   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0610   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  1  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6 19  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 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  2  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
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 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
 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
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

HMDB0112291
     RDKit          3D
PS(18:1(9Z)/18:1(11Z))
132131  0  0  0  0  0  0  0  0999 V2000
   -1.2843    5.8214    9.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6489    4.3774    9.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694    3.4705    8.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0099    2.0108    8.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0344    1.0819    8.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4382   -0.3741    8.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776   -1.2890    7.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3803   -2.0999    6.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8556   -2.2049    6.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697   -3.6309    6.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4472   -4.6645    5.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686   -4.4482    4.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313   -5.4431    3.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0978   -5.5642    4.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205   -4.3333    4.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891   -3.7315    2.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178   -2.4750    3.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3741   -1.7240    1.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4702   -1.9616    1.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033   -0.7708    1.4050 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -0.0760    0.2340 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8009    1.4254    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    1.6376    0.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8665    2.8327    1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757    3.8311    1.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647    2.8176    1.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0441    4.0902    1.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804    4.2603    2.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211    4.4702    1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4440    3.4919   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6236    3.8893   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6924    2.9544   -2.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4591    3.0714   -2.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4078    3.4697   -4.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6239    3.8410   -4.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8390    2.9728   -6.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6539    3.1657   -7.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8276    2.3470   -8.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723    2.5836   -9.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3547    2.2030   -8.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176    2.4869   -9.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802    2.1356   -9.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9556   -0.4866   -0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3443    0.1706   -2.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3214   -0.2270   -3.2910 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.9542   -1.3996   -4.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.1258   -4.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7869   -0.6684   -2.7416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5830   -1.9982   -3.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7480   -2.5437   -2.5997 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7505   -3.9606   -2.9976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998   -1.8232   -3.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4937   -2.4454   -4.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0228   -0.4766   -3.1636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3955    5.9639    8.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103    6.3910    8.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0612    6.2844   10.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8829    4.1178   10.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668    4.1894    8.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932    3.6510    9.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719    3.7121    7.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166    1.9186    8.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256    1.7853    9.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2350    1.2670    7.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683    1.1660    8.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4642   -0.5145    8.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538   -0.5253    9.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718   -1.2844    8.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077   -2.7665    6.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7473   -1.9773    5.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015   -1.5724    6.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3774   -3.7538    5.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087   -3.8710    7.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9800   -5.6497    5.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633   -4.7810    6.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1732   -3.4192    4.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621   -4.5345    3.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7728   -5.2037    2.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2522   -6.4507    3.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626   -5.9600    5.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6373   -6.3412    3.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020   -3.5233    4.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9436   -4.6320    4.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412   -4.3795    2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951   -3.4710    2.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9307   -2.7237    3.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164   -1.7859    3.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9292   -0.3689   -0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3845    1.6277    1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072    2.0055   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2097    1.9350    1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718    2.5062    0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3036    4.9492    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754    4.1879    2.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9048    3.3895    2.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5731    5.1429    2.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4626    4.6009    1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810    5.4844    0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5406    2.4618    0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5155    3.7007   -0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4700    4.9293   -1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5314    3.7528   -0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7392    1.8824   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6169    3.1123   -2.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5124    2.7968   -2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4092    3.5206   -4.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4519    4.8894   -5.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5361    3.9449   -4.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8494    1.9215   -5.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7982    3.2310   -6.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380    2.8095   -6.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5468    4.2168   -7.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9716    1.2602   -8.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7512    2.7085   -8.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001    2.0922  -10.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425    3.6873   -9.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842    1.1256   -8.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291    2.8039   -7.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6450    3.5881   -9.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4600    1.9152  -10.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371    1.7365  -10.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6134    3.0422   -8.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9909    1.3923   -8.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552   -1.5905   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617   -0.0925   -0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225    1.5777   -4.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728   -2.5852   -2.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7078   -2.1613   -4.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611   -2.4652   -1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6212   -4.4178   -2.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5486   -4.0120   -4.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9455    0.1277   -3.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 49127  1  0
 49128  1  0
 50129  1  1
 51130  1  0
 51131  1  0
 54132  1  0
M  END

PS(18:1(9Z)/18:1(11Z))
  Mrv1652303302022192D          

 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
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   20.2541   -3.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6043   -3.8098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   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
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   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
    8.9507   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2365   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5224   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8082   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6658   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2376   -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
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   10.5991   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8850   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1708   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3458   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6317   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9175   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4892   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7751   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0610   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  1  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6 19  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 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  2  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
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 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
 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
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047308

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H78NO10P/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/h14,16-17,19,38-39H,3-13,15,18,20-37,43H2,1-2H3,(H,46,47)(H,48,49)/b16-14-,19-17-/t38-,39+/m1/s1

> <INCHI_KEY>
IFROUBJMBWKLSX-IKAKNFMTSA-N

> <FORMULA>
C42H78NO10P

> <MOLECULAR_WEIGHT>
788.057

> <EXACT_MASS>
787.536334714

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
93.02154870793937

> <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-[(9Z)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
10.547938112232606

> <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>
217.47100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <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-[(9Z)-octadec-9-enoyloxy]propoxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0112291
     RDKit          3D
PS(18:1(9Z)/18:1(11Z))
132131  0  0  0  0  0  0  0  0999 V2000
   -1.2843    5.8214    9.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6489    4.3774    9.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694    3.4705    8.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0099    2.0108    8.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0344    1.0819    8.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4382   -0.3741    8.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776   -1.2890    7.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3803   -2.0999    6.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8556   -2.2049    6.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697   -3.6309    6.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4472   -4.6645    5.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686   -4.4482    4.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313   -5.4431    3.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0978   -5.5642    4.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205   -4.3333    4.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891   -3.7315    2.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178   -2.4750    3.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3741   -1.7240    1.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4702   -1.9616    1.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033   -0.7708    1.4050 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -0.0760    0.2340 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8009    1.4254    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    1.6376    0.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8665    2.8327    1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757    3.8311    1.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647    2.8176    1.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0441    4.0902    1.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804    4.2603    2.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211    4.4702    1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PS(18:1(9Z)/18:1(11Z))                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAR-20         0                                  
HETATM    1  H   UNK     0      39.438  -5.837   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      34.027  -7.839   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.767  -8.567   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.506  -7.839   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      35.287  -8.567   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      30.246  -8.567   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      31.783 -10.022   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0      36.547  -7.839   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0      35.820  -6.579   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      37.275  -9.099   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      37.808  -7.112   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      39.068  -7.839   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      40.328  -7.112   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      33.864 -10.078   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0      41.628  -5.967   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      43.116  -6.829   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      41.628  -4.390   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      41.268  -8.386   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      28.912  -7.797   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      28.912  -6.357   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      27.579  -8.568   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.246  -7.797   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.913  -8.568   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.580  -7.797   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.247  -8.568   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.914  -7.797   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.581  -8.568   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.248  -7.797   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.708  -7.797   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.375  -8.568   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.042  -7.797   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.709  -8.568   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.376  -7.797   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.042  -8.568   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.709  -7.797   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.377  -8.568   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.044  -7.797   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      30.449 -10.792   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      30.449 -12.232   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      29.116 -10.021   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      27.783 -10.792   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      26.450 -10.021   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      25.117 -10.792   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      23.784 -10.021   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      22.451 -10.792   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.118 -10.021   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      19.785 -10.792   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      18.452 -10.021   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.119 -10.792   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      15.579 -10.792   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      14.246 -10.021   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.913 -10.792   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      11.580 -10.021   0.000  0.00  0.00           C+0
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

COMPND    HMDB0112291
HETATM    1  C1  UNL     1      -1.284   5.821   9.186  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.649   4.377   9.270  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.569   3.470   8.716  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.010   2.011   8.827  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.034   1.082   8.296  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.438  -0.374   8.420  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.578  -1.289   7.922  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.380  -2.100   6.923  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.856  -2.205   6.179  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.370  -3.631   6.282  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.447  -4.665   5.738  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.169  -4.448   4.295  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.731  -5.443   3.643  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.098  -5.564   4.218  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.921  -4.333   4.220  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.189  -3.731   2.857  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.018  -2.475   3.146  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.374  -1.724   1.930  1.00  0.00           C  
HETATM   19  O1  UNL     1       5.470  -1.962   1.386  1.00  0.00           O  
HETATM   20  O2  UNL     1       3.503  -0.771   1.405  1.00  0.00           O  
HETATM   21  C19 UNL     1       3.936  -0.076   0.234  1.00  0.00           C  
HETATM   22  C20 UNL     1       3.801   1.425   0.492  1.00  0.00           C  
HETATM   23  O3  UNL     1       2.422   1.638   0.735  1.00  0.00           O  
HETATM   24  C21 UNL     1       1.866   2.833   1.090  1.00  0.00           C  
HETATM   25  O4  UNL     1       2.576   3.831   1.233  1.00  0.00           O  
HETATM   26  C22 UNL     1       0.365   2.818   1.286  1.00  0.00           C  
HETATM   27  C23 UNL     1      -0.044   4.090   1.920  1.00  0.00           C  
HETATM   28  C24 UNL     1      -1.480   4.260   2.168  1.00  0.00           C  
HETATM   29  C25 UNL     1      -2.421   4.470   1.059  1.00  0.00           C  
HETATM   30  C26 UNL     1      -2.444   3.492  -0.050  1.00  0.00           C  
HETATM   31  C27 UNL     1      -3.624   3.889  -0.977  1.00  0.00           C  
HETATM   32  C28 UNL     1      -3.692   2.954  -2.168  1.00  0.00           C  
HETATM   33  C29 UNL     1      -2.459   3.071  -2.952  1.00  0.00           C  
HETATM   34  C30 UNL     1      -2.408   3.470  -4.210  1.00  0.00           C  
HETATM   35  C31 UNL     1      -3.624   3.841  -4.950  1.00  0.00           C  
HETATM   36  C32 UNL     1      -3.839   2.973  -6.196  1.00  0.00           C  
HETATM   37  C33 UNL     1      -2.654   3.166  -7.139  1.00  0.00           C  
HETATM   38  C34 UNL     1      -2.828   2.347  -8.384  1.00  0.00           C  
HETATM   39  C35 UNL     1      -1.672   2.584  -9.311  1.00  0.00           C  
HETATM   40  C36 UNL     1      -0.355   2.203  -8.690  1.00  0.00           C  
HETATM   41  C37 UNL     1       0.718   2.487  -9.739  1.00  0.00           C  
HETATM   42  C38 UNL     1       2.080   2.136  -9.207  1.00  0.00           C  
HETATM   43  C39 UNL     1       2.956  -0.487  -0.858  1.00  0.00           C  
HETATM   44  O5  UNL     1       3.344   0.171  -2.004  1.00  0.00           O  
HETATM   45  P1  UNL     1       2.321  -0.227  -3.291  1.00  0.00           P  
HETATM   46  O6  UNL     1       2.954  -1.400  -4.007  1.00  0.00           O  
HETATM   47  O7  UNL     1       2.246   1.126  -4.312  1.00  0.00           O  
HETATM   48  O8  UNL     1       0.787  -0.668  -2.742  1.00  0.00           O  
HETATM   49  C40 UNL     1       0.583  -1.998  -3.027  1.00  0.00           C  
HETATM   50  C41 UNL     1      -0.748  -2.544  -2.600  1.00  0.00           C  
HETATM   51  N1  UNL     1      -0.751  -3.961  -2.998  1.00  0.00           N  
HETATM   52  C42 UNL     1      -1.800  -1.823  -3.360  1.00  0.00           C  
HETATM   53  O9  UNL     1      -2.494  -2.445  -4.189  1.00  0.00           O  
HETATM   54  O10 UNL     1      -2.023  -0.477  -3.164  1.00  0.00           O  
HETATM   55  H1  UNL     1      -0.395   5.964   8.518  1.00  0.00           H  
HETATM   56  H2  UNL     1      -2.110   6.391   8.735  1.00  0.00           H  
HETATM   57  H3  UNL     1      -1.061   6.284  10.183  1.00  0.00           H  
HETATM   58  H4  UNL     1      -1.883   4.118  10.331  1.00  0.00           H  
HETATM   59  H5  UNL     1      -2.567   4.189   8.686  1.00  0.00           H  
HETATM   60  H6  UNL     1       0.393   3.651   9.215  1.00  0.00           H  
HETATM   61  H7  UNL     1      -0.472   3.712   7.621  1.00  0.00           H  
HETATM   62  H8  UNL     1      -1.917   1.919   8.174  1.00  0.00           H  
HETATM   63  H9  UNL     1      -1.326   1.785   9.847  1.00  0.00           H  
HETATM   64  H10 UNL     1       0.235   1.267   7.220  1.00  0.00           H  
HETATM   65  H11 UNL     1       0.968   1.166   8.880  1.00  0.00           H  
HETATM   66  H12 UNL     1      -1.464  -0.514   8.121  1.00  0.00           H  
HETATM   67  H13 UNL     1      -0.454  -0.525   9.553  1.00  0.00           H  
HETATM   68  H14 UNL     1       1.572  -1.284   8.430  1.00  0.00           H  
HETATM   69  H15 UNL     1       1.208  -2.767   6.616  1.00  0.00           H  
HETATM   70  H16 UNL     1      -0.747  -1.977   5.088  1.00  0.00           H  
HETATM   71  H17 UNL     1      -1.701  -1.572   6.504  1.00  0.00           H  
HETATM   72  H18 UNL     1      -2.377  -3.754   5.843  1.00  0.00           H  
HETATM   73  H19 UNL     1      -1.509  -3.871   7.374  1.00  0.00           H  
HETATM   74  H20 UNL     1      -0.980  -5.650   5.830  1.00  0.00           H  
HETATM   75  H21 UNL     1       0.463  -4.781   6.359  1.00  0.00           H  
HETATM   76  H22 UNL     1       0.173  -3.419   4.053  1.00  0.00           H  
HETATM   77  H23 UNL     1      -1.162  -4.535   3.758  1.00  0.00           H  
HETATM   78  H24 UNL     1       0.773  -5.204   2.559  1.00  0.00           H  
HETATM   79  H25 UNL     1       0.252  -6.451   3.718  1.00  0.00           H  
HETATM   80  H26 UNL     1       2.063  -5.960   5.254  1.00  0.00           H  
HETATM   81  H27 UNL     1       2.637  -6.341   3.626  1.00  0.00           H  
HETATM   82  H28 UNL     1       2.602  -3.523   4.871  1.00  0.00           H  
HETATM   83  H29 UNL     1       3.944  -4.632   4.602  1.00  0.00           H  
HETATM   84  H30 UNL     1       3.841  -4.380   2.245  1.00  0.00           H  
HETATM   85  H31 UNL     1       2.295  -3.471   2.294  1.00  0.00           H  
HETATM   86  H32 UNL     1       4.931  -2.724   3.703  1.00  0.00           H  
HETATM   87  H33 UNL     1       3.416  -1.786   3.807  1.00  0.00           H  
HETATM   88  H34 UNL     1       4.929  -0.369  -0.111  1.00  0.00           H  
HETATM   89  H35 UNL     1       4.385   1.628   1.420  1.00  0.00           H  
HETATM   90  H36 UNL     1       4.207   2.006  -0.333  1.00  0.00           H  
HETATM   91  H37 UNL     1       0.210   1.935   1.998  1.00  0.00           H  
HETATM   92  H38 UNL     1      -0.072   2.506   0.353  1.00  0.00           H  
HETATM   93  H39 UNL     1       0.304   4.949   1.275  1.00  0.00           H  
HETATM   94  H40 UNL     1       0.575   4.188   2.868  1.00  0.00           H  
HETATM   95  H41 UNL     1      -1.905   3.390   2.782  1.00  0.00           H  
HETATM   96  H42 UNL     1      -1.573   5.143   2.905  1.00  0.00           H  
HETATM   97  H43 UNL     1      -3.463   4.601   1.508  1.00  0.00           H  
HETATM   98  H44 UNL     1      -2.181   5.484   0.586  1.00  0.00           H  
HETATM   99  H45 UNL     1      -2.541   2.462   0.257  1.00  0.00           H  
HETATM  100  H46 UNL     1      -1.515   3.701  -0.666  1.00  0.00           H  
HETATM  101  H47 UNL     1      -3.470   4.929  -1.279  1.00  0.00           H  
HETATM  102  H48 UNL     1      -4.531   3.753  -0.372  1.00  0.00           H  
HETATM  103  H49 UNL     1      -3.739   1.882  -1.757  1.00  0.00           H  
HETATM  104  H50 UNL     1      -4.617   3.112  -2.698  1.00  0.00           H  
HETATM  105  H51 UNL     1      -1.512   2.797  -2.447  1.00  0.00           H  
HETATM  106  H52 UNL     1      -1.409   3.521  -4.709  1.00  0.00           H  
HETATM  107  H53 UNL     1      -3.452   4.889  -5.385  1.00  0.00           H  
HETATM  108  H54 UNL     1      -4.536   3.945  -4.371  1.00  0.00           H  
HETATM  109  H55 UNL     1      -3.849   1.921  -5.886  1.00  0.00           H  
HETATM  110  H56 UNL     1      -4.798   3.231  -6.681  1.00  0.00           H  
HETATM  111  H57 UNL     1      -1.738   2.809  -6.607  1.00  0.00           H  
HETATM  112  H58 UNL     1      -2.547   4.217  -7.429  1.00  0.00           H  
HETATM  113  H59 UNL     1      -2.972   1.260  -8.174  1.00  0.00           H  
HETATM  114  H60 UNL     1      -3.751   2.709  -8.900  1.00  0.00           H  
HETATM  115  H61 UNL     1      -1.800   2.092 -10.303  1.00  0.00           H  
HETATM  116  H62 UNL     1      -1.642   3.687  -9.527  1.00  0.00           H  
HETATM  117  H63 UNL     1      -0.284   1.126  -8.461  1.00  0.00           H  
HETATM  118  H64 UNL     1      -0.129   2.804  -7.782  1.00  0.00           H  
HETATM  119  H65 UNL     1       0.645   3.588  -9.973  1.00  0.00           H  
HETATM  120  H66 UNL     1       0.460   1.915 -10.642  1.00  0.00           H  
HETATM  121  H67 UNL     1       2.737   1.737 -10.021  1.00  0.00           H  
HETATM  122  H68 UNL     1       2.613   3.042  -8.803  1.00  0.00           H  
HETATM  123  H69 UNL     1       1.991   1.392  -8.396  1.00  0.00           H  
HETATM  124  H70 UNL     1       2.955  -1.590  -0.972  1.00  0.00           H  
HETATM  125  H71 UNL     1       1.962  -0.093  -0.554  1.00  0.00           H  
HETATM  126  H72 UNL     1       3.123   1.578  -4.261  1.00  0.00           H  
HETATM  127  H73 UNL     1       1.373  -2.585  -2.480  1.00  0.00           H  
HETATM  128  H74 UNL     1       0.708  -2.161  -4.119  1.00  0.00           H  
HETATM  129  H75 UNL     1      -0.861  -2.465  -1.510  1.00  0.00           H  
HETATM  130  H76 UNL     1      -1.621  -4.418  -2.702  1.00  0.00           H  
HETATM  131  H77 UNL     1      -0.549  -4.012  -4.010  1.00  0.00           H  
HETATM  132  H78 UNL     1      -1.945   0.128  -3.976  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   34  105
CONECT   34   35  106
CONECT   35   36  107  108
CONECT   36   37  109  110
CONECT   37   38  111  112
CONECT   38   39  113  114
CONECT   39   40  115  116
CONECT   40   41  117  118
CONECT   41   42  119  120
CONECT   42  121  122  123
CONECT   43   44  124  125
CONECT   44   45
CONECT   45   46   46   47   48
CONECT   47  126
CONECT   48   49
CONECT   49   50  127  128
CONECT   50   51   52  129
CONECT   51  130  131
CONECT   52   53   53   54
CONECT   54  132
END

HMDB0112291
     RDKit          3D
PS(18:1(9Z)/18:1(11Z))
132131  0  0  0  0  0  0  0  0999 V2000
   -1.2843    5.8214    9.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6489    4.3774    9.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694    3.4705    8.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0099    2.0108    8.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0344    1.0819    8.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4382   -0.3741    8.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776   -1.2890    7.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3803   -2.0999    6.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8556   -2.2049    6.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697   -3.6309    6.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4472   -4.6645    5.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686   -4.4482    4.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313   -5.4431    3.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0978   -5.5642    4.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205   -4.3333    4.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891   -3.7315    2.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178   -2.4750    3.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3741   -1.7240    1.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4702   -1.9616    1.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033   -0.7708    1.4050 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -0.0760    0.2340 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8009    1.4254    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    1.6376    0.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8665    2.8327    1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757    3.8311    1.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647    2.8176    1.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0441    4.0902    1.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804    4.2603    2.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211    4.4702    1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4440    3.4919   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6236    3.8893   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6924    2.9544   -2.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4591    3.0714   -2.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4078    3.4697   -4.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6239    3.8410   -4.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8390    2.9728   -6.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6539    3.1657   -7.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8276    2.3470   -8.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723    2.5836   -9.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3547    2.2030   -8.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0802    2.1356   -9.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9556   -0.4866   -0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2842    1.1256   -8.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4600    1.9152  -10.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371    1.7365  -10.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
PS(18:1(9Z)/18:1(11Z))	Lipid Annotator
PS(18:1/18:1)	Lipid Annotator, HMDB
Phosphatidylserine(18:1/18:1)	Lipid Annotator, HMDB
Phosphatidylserine(36:2)	Lipid Annotator, HMDB
PSer(36:2)	Lipid Annotator, HMDB
PSer(18:1/18:1)	Lipid Annotator, HMDB
PS(36:2)	Lipid Annotator, HMDB
1-(9Z-octadecenoyl)-2-(11Z-octadecenoyl)-sn-glycero-3-phosphoserine	Lipid Annotator, HMDB
1-oleoyl-2-vaccenoyl-sn-glycero-3-phosphoserine	Lipid Annotator, HMDB

Molecular Formula

C₄₂H₇₈NO₁₀P

Average Mass

788.057

Monoisotopic Mass

787.536334714

IUPAC Name

(2S)-2-amino-3-({hydroxy[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)propanoic acid

Traditional Name

(2S)-2-amino-3-{[hydroxy((2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy)phosphoryl]oxy}propanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC)C(O)=O

InChI Identifier

InChI=1S/C42H78NO10P/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/h14,16-17,19,38-39H,3-13,15,18,20-37,43H2,1-2H3,(H,46,47)(H,48,49)/b16-14-,19-17-/t38-,39+/m1/s1

InChI Key

IFROUBJMBWKLSX-IKAKNFMTSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoserines

Direct Parent

Phosphatidylserines

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	7.1e-05 g/L	ALOGPS
logP	4.95	ALOGPS
logP	10.55	ChemAxon
logS	-7	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	42	ChemAxon
Refractivity	217.47 m³·mol⁻¹	ChemAxon
Polarizability	93.02 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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000000900-a24428b88fc31234d1d0	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0000001900-9c4fec99b40594066f80	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00lb-0160709600-b05590e70399ca8926ef	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000039300-512b9ec8f948e5f9f1eb	2016-09-19	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-14i6-0000004900-ef7e44d1be3adfa5a09d	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0k96-0400004900-31bf8f1446ce1d1b222f	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0k96-0400004900-31bf8f1446ce1d1b222f	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000001900-5dedc46c40b917f10744	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udr-0001029500-58e50a27902d1ad5c54a	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0001029100-e87998bd7db3c7d928fd	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03k9-0000001690-430793a1f49553bdd03e	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000290-2af557577adf8dd4d0b1	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0090003310-ad089ba119dae26a0d13	2021-09-24	View Spectrum

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

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
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Other Exposures

Source Type	Activity	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

HMDB0112291

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131819701

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Rattray JB, Schibeci A, Kidby DK: Lipids of yeasts. Bacteriol Rev. 1975 Sep;39(3):197-231. doi: 10.1128/br.39.3.197-231.1975. [PubMed:240350 ]

Showing metabocard for PS(18:1(9Z)/18:1(11Z)) (MMDBc0047308)

MOL for #<Metabolite:0x00007fca20010990>

3D MOL for #<Metabolite:0x00007fca20010990>

3D SDF for #<Metabolite:0x00007fca20010990>

3D-SDF for #<Metabolite:0x00007fca20010990>

PDB for #<Metabolite:0x00007fca20010990>

3D PDB for #<Metabolite:0x00007fca20010990>

SMILES for #<Metabolite:0x00007fca20010990>

INCHI for #<Metabolite:0x00007fca20010990>

Structure for #<Metabolite:0x00007fca20010990>

3D Structure for #<Metabolite:0x00007fca20010990>