NP-MRD: Showing NP-Card for 1,2-dielaidoyl-sn-gl (NP0157527)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 14:56:03 UTC

Updated at

2022-09-02 14:56:04 UTC

NP-MRD ID

NP0157527

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,2-dielaidoyl-sn-gl

Description

1,2-Di-[(9E)-octadecenoyl]-sn-glycero-3-phosphoethanolamine, also known as PE(18:1(9E)/18:1(9E)) or 1-2-dope, belongs to the class of organic compounds known as phosphatidylethanolamines. These are glycerophosphoetahnolamines in which two fatty acids are bonded to the glycerol moiety through ester linkages. Thus, 1,2-di-[(9E)-octadecenoyl]-sn-glycero-3-phosphoethanolamine is considered to be a glycerophosphoethanolamine lipid molecule. 1,2-dielaidoyl-sn-gl is found in Aphis gossypii. 1,2-Di-[(9E)-octadecenoyl]-sn-glycero-3-phosphoethanolamine is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1572004261612412D          

 56 55  0  0  1  0            999 V2000
  -14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9598    8.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9598    7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5309    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5309    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8164    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8164    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3874    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6730    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9007    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    7.4763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    6.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322    6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    6.0474    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3309    4.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    2.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6164    2.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3874    4.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    4.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 36 35  1  0  0  0  0
 39 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 33  1  0  0  0  0
 41 34  1  0  0  0  0
 42 35  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  2  0  0  0  0
 47 37  1  0  0  0  0
 47 40  1  0  0  0  0
 48 36  1  0  0  0  0
 49 38  1  0  0  0  0
 39 50  1  1  0  0  0
 50 41  1  0  0  0  0
 51 45  1  0  0  0  0
 51 46  2  0  0  0  0
 51 48  1  0  0  0  0
 51 49  1  0  0  0  0
 52 17  1  0  0  0  0
 53 18  1  0  0  0  0
 54 19  1  0  0  0  0
 55 20  1  0  0  0  0
 39 56  1  1  0  0  0
M  END

     RDKit          3D

129128  0  0  0  0  0  0  0  0999 V2000
   15.0599    0.7305   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3650   -0.6058    0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8361   -1.7631   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367   -1.7044   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5871   -1.7339    0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1068   -1.6760    0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6306   -0.4440   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1285   -0.4653   -0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   -0.5462    0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6291   -1.5996    1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090   -1.7467    2.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4164   -1.8046    2.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8192   -2.9355    1.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0902   -3.2731    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8166   -2.5618   -1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2165   -1.2073   -1.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964   -0.0406   -0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1084   -0.1443   -0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214   -0.9952   -0.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912    0.6578   -1.8341 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357    0.8238   -2.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1733    1.2994   -1.3964 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0879    0.5254   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094    1.1521    0.5092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135    0.3390    1.9435 P   0  0  1  0  0  5  0  0  0  0  0  0
   -2.9497   -0.1343    1.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464   -0.9587    2.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146    1.3702    3.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1807    2.6949    2.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9772    3.6672    3.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0349    3.7228    4.9367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0211    1.3108   -2.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994    2.2958   -2.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6814    3.4010   -1.7467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724    2.1975   -3.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1008    3.2805   -3.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2195    3.1597   -4.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3105    4.1524   -3.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0258    3.9900   -2.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6173    2.6159   -2.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4008    2.3732   -1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9595    0.9551   -1.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6172    0.1037   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1116   -1.3004   -0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1099   -1.5395   -1.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4123   -0.8717   -1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3402   -1.3952   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9584   -1.5686    1.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2537   -2.0018    1.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9834   -2.2266    3.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9492   -3.3151    3.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9626    1.4106   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8626    0.5264   -1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2540    1.2939    0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514   -0.6492    1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4713   -0.6749    0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3357   -1.7164   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1631   -2.6895    0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1052   -0.7234   -1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0314   -2.5011   -1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7737   -2.6478    1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8361   -0.8064    1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7173   -2.5838    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6502   -1.6072    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8765    0.4514    0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1493   -0.3302   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7661    0.3754   -0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9039   -1.3912   -1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5384    0.1930    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5650   -2.3054    0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1629   -0.8410    3.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3023   -2.6375    2.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0252   -1.9674    3.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9930   -0.8041    2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592   -2.9294    1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637   -3.8649    2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0825   -3.8432    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4097   -4.2836    0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775   -2.7018   -1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2287   -3.2325   -1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9495   -1.0527   -2.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3325   -1.1183   -1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9378    0.8669   -1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8857    0.1973    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682   -0.0848   -2.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273    1.6039   -3.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2919    2.3715   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2624   -0.5284   -0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123    0.6774    0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023   -0.7005    2.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1316    2.9732    2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488    2.8292    2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043    3.5480    4.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207    4.6900    3.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316    3.9833    4.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240    4.5658    5.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5512    1.2087   -3.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7785    2.1472   -4.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6118    4.2641   -3.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4920    3.2481   -2.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7835    3.3588   -5.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5630    2.0996   -4.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8806    5.1553   -3.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0941    3.9681   -4.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8336    4.7401   -2.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3375    4.1722   -1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8151    1.8365   -2.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2878    2.4922   -3.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7212    2.4651   -0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2457    3.0658   -1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5684    0.7794   -2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9364    0.4166    0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1692   -1.9242   -0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4763   -1.5409    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2586   -2.6514   -1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6211   -1.2027   -2.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3453    0.2455   -1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9761   -0.9348   -2.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7276   -2.4071   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2695   -0.7232   -0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2387   -2.4467    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5067   -0.7027    1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9842   -1.1869    1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6821   -2.9042    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9425   -2.4743    3.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6089   -1.3022    3.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3746   -4.0108    4.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0010   -2.9017    3.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7855   -3.9498    2.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 24  1  6
 25 27  1  0
 25 26  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 22 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  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
  9 69  1  0
  8 67  1  0
  8 68  1  0
  7 65  1  0
  7 66  1  0
  6 63  1  0
  6 64  1  0
  5 61  1  0
  5 62  1  0
  4 59  1  0
  4 60  1  0
  3 57  1  0
  3 58  1  0
  2 55  1  0
  2 56  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
 10 70  1  0
 11 71  1  0
 11 72  1  0
 12 73  1  0
 12 74  1  0
 13 75  1  0
 13 76  1  0
 14 77  1  0
 14 78  1  0
 15 79  1  0
 15 80  1  0
 16 81  1  0
 16 82  1  0
 17 83  1  0
 17 84  1  0
 21 85  1  0
 21 86  1  0
 22 87  1  1
 23 88  1  0
 23 89  1  0
 27 90  1  0
 29 91  1  0
 29 92  1  0
 30 93  1  0
 30 94  1  0
 31 95  1  0
 31 96  1  0
 35 97  1  0
 35 98  1  0
 36 99  1  0
 36100  1  0
 37101  1  0
 37102  1  0
 38103  1  0
 38104  1  0
 39105  1  0
 39106  1  0
 40107  1  0
 40108  1  0
 41109  1  0
 41110  1  0
 42111  1  0
 43112  1  0
 44113  1  0
 44114  1  0
 45115  1  0
 45116  1  0
 46117  1  0
 46118  1  0
 47119  1  0
 47120  1  0
 48121  1  0
 48122  1  0
 49123  1  0
 49124  1  0
 50125  1  0
 50126  1  0
 51127  1  0
 51128  1  0
 51129  1  0
M  END

  Mrv1572004261612412D          

 56 55  0  0  1  0            999 V2000
  -14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9598    8.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9598    7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5309    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5309    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8164    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8164    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3874    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6730    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9007    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    7.4763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    6.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322    6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    6.0474    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3309    4.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    2.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6164    2.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3874    4.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    4.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 36 35  1  0  0  0  0
 39 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 33  1  0  0  0  0
 41 34  1  0  0  0  0
 42 35  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  2  0  0  0  0
 47 37  1  0  0  0  0
 47 40  1  0  0  0  0
 48 36  1  0  0  0  0
 49 38  1  0  0  0  0
 39 50  1  1  0  0  0
 50 41  1  0  0  0  0
 51 45  1  0  0  0  0
 51 46  2  0  0  0  0
 51 48  1  0  0  0  0
 51 49  1  0  0  0  0
 52 17  1  0  0  0  0
 53 18  1  0  0  0  0
 54 19  1  0  0  0  0
 55 20  1  0  0  0  0
 39 56  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0157527

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(CCCCCCCC)=C(\[H])CCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C([H])=C(/[H])CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17+,20-18+/t39-/m1/s1

> <INCHI_KEY>
MWRBNPKJOOWZPW-GPADLTIESA-N

> <FORMULA>
C41H78NO8P

> <MOLECULAR_WEIGHT>
744.048

> <EXACT_MASS>
743.546505474

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
91.77586418833178

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2,3-bis[(9E)-octadec-9-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.81

> <JCHEM_LOGP>
11.50534670580342

> <ALOGPS_LOGS>
-7.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
211.64110000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.12e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2,3-bis[(9E)-octadec-9-enoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-16         0                                  
HETATM    1  C   UNK     0     -26.220   7.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.458  15.908   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -24.887   6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.458  14.368   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -23.553   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.125  13.598   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -22.219   6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.125  12.058   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -20.886   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.791  11.288   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -19.552   6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.791   9.748   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -18.218   7.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.457   8.978   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -16.885   6.668   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.457   7.438   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -15.551   7.438   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.124   6.668   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -14.217   6.668   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.790   7.438   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.884   7.438   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.456   6.668   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -11.550   6.668   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.123   7.438   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.216   7.438   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.789   6.668   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.883   6.668   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.455   7.438   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.549   7.438   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.122   6.668   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.215   6.668   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.788   7.438   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.882   7.438   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.454   6.668   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.063  12.622   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.523  12.622   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.881   6.668   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.453   8.978   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.453   7.438   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.548   6.668   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.120   7.438   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      -2.833  13.956   0.000  0.00  0.00           N+0
HETATM   43  O   UNK     0      -3.548   5.128   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       3.120   8.978   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       3.327  11.288   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       1.787  12.828   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -2.214   7.438   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.247  11.288   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       1.787   9.748   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       1.787   6.668   0.000  0.00  0.00           O+0
HETATM   51  P   UNK     0       1.787  11.288   0.000  0.00  0.00           P+0
HETATM   52  H   UNK     0     -15.551   8.978   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      15.124   5.128   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0     -14.217   5.128   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      13.790   8.978   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.881   8.208   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19   52                                                  
CONECT   18   16   20   53                                                  
CONECT   19   17   21   54                                                  
CONECT   20   18   22   55                                                  
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   32                                                       
CONECT   31   29   33                                                       
CONECT   32   30   34                                                       
CONECT   33   31   40                                                       
CONECT   34   32   41                                                       
CONECT   35   36   42                                                       
CONECT   36   35   48                                                       
CONECT   37   39   47                                                       
CONECT   38   39   49                                                       
CONECT   39   37   38   50   56                                             
CONECT   40   33   43   47                                                  
CONECT   41   34   44   50                                                  
CONECT   42   35                                                            
CONECT   43   40                                                            
CONECT   44   41                                                            
CONECT   45   51                                                            
CONECT   46   51                                                            
CONECT   47   37   40                                                       
CONECT   48   36   51                                                       
CONECT   49   38   51                                                       
CONECT   50   39   41                                                       
CONECT   51   45   46   48   49                                             
CONECT   52   17                                                            
CONECT   53   18                                                            
CONECT   54   19                                                            
CONECT   55   20                                                            
CONECT   56   39                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  110    0
END

View in JSmol

Synonyms

Value	Source
PE(18:1(9E)/18:1(9E))	ChEBI
PE(18:1/18:1)	ChEBI
1-2-DOPE	MeSH
1,2-Dioleoylphosphatidylethanolamine	MeSH
1,2-Dielaidoylphosphatidylethanolamine	MeSH
1,2-Dioleoyl-sn-glycero-3-phosphoethanolamine	MeSH
1-2-Di-(9-octadecenoyl)-sn-glycero-3-phosphoethethanolamine	MeSH
Lipofectin	MeSH
Dioleoyl cephalin	MeSH
1,2-Dioleoylglycero-3-phosphoethanolamine	MeSH
1,2-DOPE	MeSH
[(2R)-3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-[(e)-octadec-9-enoyl]oxypropyl] (e)-octadec-9-enoic acid	Generator
DOPE	MeSH
1,2-Dioleoyl-L-alpha-glycero-3-phosphatidyl ethanolamine	MeSH
1,2-Dioleoyl-glycero-3-phosphatidyl ethanolamine	MeSH

Chemical Formula

C₄₁H₇₈NO₈P

Average Mass

744.0480 Da

Monoisotopic Mass

743.54651 Da

IUPAC Name

(2-aminoethoxy)[(2R)-2,3-bis[(9E)-octadec-9-enoyloxy]propoxy]phosphinic acid

Traditional Name

2-aminoethoxy((2R)-2,3-bis[(9E)-octadec-9-enoyloxy]propoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCC)=C(\[H])CCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C([H])=C(/[H])CCCCCCCC

InChI Identifier

InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17+,20-18+/t39-/m1/s1

InChI Key

MWRBNPKJOOWZPW-GPADLTIESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aphis gossypii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylethanolamines. These are glycerophosphoetahnolamines 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

Glycerophosphoethanolamines

Direct Parent

Phosphatidylethanolamines

Alternative Parents

Substituents

Diacylglycero-3-phosphoethanolamine
Phosphoethanolamine
Fatty acid ester
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Amino acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Amine
Primary aliphatic amine
Organic nitrogen compound
Primary amine
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

1,2-diacyl-sn-glycero-3-phosphoethanolamine (CHEBI:84844 )
Diacylglycerophosphoethanolamines (LMGP02010039 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	8.81	ALOGPS
logP	11.51	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	1.87	ChemAxon
pKa (Strongest Basic)	10	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	134.38 Å²	ChemAxon
Rotatable Bond Count	41	ChemAxon
Refractivity	211.64 m³·mol⁻¹	ChemAxon
Polarizability	91.78 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

9546744

PDB ID

Not Available

ChEBI ID

84844

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,2-dielaidoyl-sn-gl (NP0157527)

MOL for NP0157527 (1,2-dielaidoyl-sn-gl)

3D MOL for NP0157527 (1,2-dielaidoyl-sn-gl)

3D SDF for NP0157527 (1,2-dielaidoyl-sn-gl)

3D-SDF for NP0157527 (1,2-dielaidoyl-sn-gl)

PDB for NP0157527 (1,2-dielaidoyl-sn-gl)

3D PDB for NP0157527 (1,2-dielaidoyl-sn-gl)

SMILES for NP0157527 (1,2-dielaidoyl-sn-gl)

INCHI for NP0157527 (1,2-dielaidoyl-sn-gl)

Structure for NP0157527 (1,2-dielaidoyl-sn-gl)

3D Structure for NP0157527 (1,2-dielaidoyl-sn-gl)