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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-09 00:10:21 UTC

Update Date

2022-11-30 19:25:16 UTC

HMDB ID

HMDB0113809

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PE-NMe(13M5/9M5)

Description

PE-NMe(13M5/9M5) is a monomethylphosphatidylethanolamine. It is a glycerophospholipid, and it is formed by sequential methylation of phosphatidylethanolamine as part of a mechanism for biosynthesis of phosphatidylcholine. Monomethylphosphatidylethanolamines are usually found at trace levels in animal or plant tissues. They can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. PE-NMe(13M5/9M5), in particular, consists of one chain of 13-(3-methyl-5-pentylfuran-2-yl)tridecanoic acid at the C-1 position and one chain of 9-(3-methyl-5-pentylfuran-2-yl)nonanoic acid at the C-2 position. Fatty acids containing 16, 18 and 20 carbons are the most common. Phospholipids are ubiquitous in nature. They are key components of the cell lipid bilayer and are involved in metabolism and signaling.

Structure

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


  Mrv1652309091702102D          

 61 62  0  0  1  0            999 V2000
   25.1058    1.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3602    1.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8420    1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6050   -1.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3978    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2853    1.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397    1.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8004    0.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2041    0.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0820    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3675   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7965   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6531    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5109    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9386   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2254   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2241    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9799    0.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836    0.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9399    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5096   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4950    0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481   -0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6543   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7952    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7939   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3978    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9853    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2620    1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849   -1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6518   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9373    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4551    0.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6745    0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9373    0.1105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.3688    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0807   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5083    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9853    4.3164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0807   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5083    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0478    2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2228    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3662    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3978    2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2228    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1225   -0.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    0.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2228   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2228    2.1730    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.6518    0.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11 10  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
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20 15  1  0  0  0  0
 21 17  1  0  0  0  0
 22  8  1  0  0  0  0
 23  9  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 25  1  0  0  0  0
 32 26  1  0  0  0  0
 33 27  1  0  0  0  0
 35 34  1  0  0  0  0
 40  3  1  0  0  0  0
 40 36  1  0  0  0  0
 41  4  1  0  0  0  0
 41 37  1  0  0  0  0
 42 28  1  0  0  0  0
 42 36  2  0  0  0  0
 43 29  1  0  0  0  0
 43 37  2  0  0  0  0
 44 38  1  0  0  0  0
 44 39  1  0  0  0  0
 45 30  1  0  0  0  0
 45 40  2  0  0  0  0
 46 31  1  0  0  0  0
 46 41  2  0  0  0  0
 47 32  1  0  0  0  0
 48 33  1  0  0  0  0
 49  5  1  0  0  0  0
 49 34  1  0  0  0  0
 50 47  2  0  0  0  0
 51 48  2  0  0  0  0
 54 38  1  0  0  0  0
 54 47  1  0  0  0  0
 55 35  1  0  0  0  0
 56 39  1  0  0  0  0
 57 42  1  0  0  0  0
 57 45  1  0  0  0  0
 58 43  1  0  0  0  0
 58 46  1  0  0  0  0
 44 59  1  6  0  0  0
 59 48  1  0  0  0  0
 60 52  1  0  0  0  0
 60 53  2  0  0  0  0
 60 55  1  0  0  0  0
 60 56  1  0  0  0  0
 44 61  1  6  0  0  0
M  END

HMDB0113809
     RDKit          3D
PE-NMe(13M5/9M5)
144145  0  0  0  0  0  0  0  0999 V2000
   15.7978   -5.3309   -0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4471   -5.8423   -1.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3531   -5.5141   -0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1538   -4.0394   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0260   -3.7561    0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9080   -2.2606    0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7298   -1.3586    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2815   -0.1155    0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8308    1.2164    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2144   -0.3304    1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4435    0.7889    2.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5358    1.4459    1.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5107    0.4557    0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6264   -0.0775    1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5933   -1.0448    1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672   -0.5937    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8113   -0.0452   -0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135    0.1784   -1.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6522    1.1717   -1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854    1.4333   -1.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5678    0.2146   -2.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540   -0.3817   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1348    0.5083   -0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -0.0289    0.8468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370    1.8373   -0.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058    2.7152    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704    2.4799    0.0736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2253    3.6005    0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441    4.8223    0.2711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5989    6.0616    0.8952 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.9061    5.5094    1.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8475    6.8597    2.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    7.2065   -0.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3279    8.4137    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6704    9.4235   -0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0343   10.6924   -0.1366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8754   11.2696    0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8603    1.2225    0.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2991    0.3582   -0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866    0.8300   -1.8091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8235   -0.9599   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4746   -1.6651   -1.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7524   -1.1604   -1.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8860    0.2006   -2.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2960    0.4469   -3.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3915    0.2469   -2.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3341    1.0589   -0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5392    0.8178    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7866   -0.5701    0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7207   -1.3142   -0.1555 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7685   -2.5087    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7299   -3.5846   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4937   -4.8014    0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4267   -5.9346    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1232   -7.1128    1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0136   -8.2926    0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7945   -2.5722    1.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1705   -1.3442    1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0457   -0.9215    2.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0218   -1.6115    1.5927 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8544   -4.3013   -0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2711   -5.9622   -0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4854   -5.3869   -1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2007   -5.4864   -2.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5062   -6.9575   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4114   -5.9742   -0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5534   -5.9784    0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8732   -3.5591   -1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1218   -3.6247    0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0912   -4.2303    0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2647   -4.1510    1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5547   -1.5987   -0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9142    1.0748    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3276    1.5056   -0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6394    1.9654    1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8596    0.4779    2.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1786    1.5587    2.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9899    2.2574    1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0676    1.8895    0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1520   -0.4105    0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1274    0.9231   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2462   -0.5885    2.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0688    0.7808    2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1539   -1.5353    2.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0864   -1.9800    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    0.2113    0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6960   -1.4259    0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5400   -0.5844   -1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1803    1.0390   -0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4656   -2.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814   -0.8018   -1.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468    0.8361   -0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1284    2.1638   -0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028    1.8498   -2.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322    2.2245   -1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374   -0.5425   -2.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6509    0.5340   -2.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4314   -1.2808   -1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309091702102D          

 61 62  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0113809

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCC1=C(C)C=C(CCCCC)O1)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCC1=C(C)C=C(CCCCC)O1

> <INCHI_IDENTIFIER>
InChI=1S/C48H84NO10P/c1-6-8-22-28-42-36-40(3)45(57-42)30-24-18-14-12-10-11-13-15-20-26-32-47(50)54-38-44(39-56-60(52,53)55-35-34-49-5)59-48(51)33-27-21-17-16-19-25-31-46-41(4)37-43(58-46)29-23-9-7-2/h36-37,44,49H,6-35,38-39H2,1-5H3,(H,52,53)/t44-/m1/s1

> <INCHI_KEY>
YQCUHAHSOVWSCD-USYZEHPZSA-N

> <FORMULA>
C48H84NO10P

> <MOLECULAR_WEIGHT>
866.171

> <EXACT_MASS>
865.583284907

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
104.1942009687112

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}-3-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy][2-(methylamino)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
7.94

> <JCHEM_LOGP>
12.3327567035843

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8562038629203519

> <JCHEM_PKA_STRONGEST_BASIC>
10.045225536700048

> <JCHEM_POLAR_SURFACE_AREA>
146.67

> <JCHEM_REFRACTIVITY>
241.28610000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}-3-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy(2-(methylamino)ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0113809
     RDKit          3D
PE-NMe(13M5/9M5)
144145  0  0  0  0  0  0  0  0999 V2000
   15.7978   -5.3309   -0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4471   -5.8423   -1.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3531   -5.5141   -0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1538   -4.0394   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0260   -3.7561    0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9080   -2.2606    0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7298   -1.3586    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 09-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-17         0                                  
HETATM    1  C   UNK     0      46.864   2.733   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.272   2.215   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      37.038   2.768   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.996  -3.126   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.809   9.391   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      45.333   2.894   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.741   2.054   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      44.427   1.648   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.114   0.647   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.020   0.206   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.686  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.353  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.352   0.206   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.687   0.206   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.019  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.347  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.681   0.206   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.021  -0.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.013   0.206   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.685   0.206   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.015  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      42.896   1.809   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.583   0.486   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      35.354   0.206   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.351  -0.564   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.348   0.206   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      41.991   0.563   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.956  -0.921   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      36.688  -0.564   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.346   0.206   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.018   0.206   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.682  -0.564   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.809   6.724   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.039   5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      39.689   2.058   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.345  -2.415   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.017  -0.564   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.683   1.746   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      38.183   1.738   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.851  -2.095   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      40.459   0.724   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.425  -1.082   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.683   0.206   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      38.022   0.206   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.012  -0.564   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      20.684  -0.564   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.016   0.206   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      13.039   8.057   0.000  0.00  0.00           N+0
HETATM   50  O   UNK     0      20.684  -2.104   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      14.016   1.746   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      16.889   4.056   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      15.349   5.596   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      19.350   0.206   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      13.809   4.056   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      15.349   2.516   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      39.429  -0.420   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       0.606   0.063   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      15.349  -0.564   0.000  0.00  0.00           O+0
HETATM   60  P   UNK     0      15.349   4.056   0.000  0.00  0.00           P+0
HETATM   61  H   UNK     0      18.017   0.976   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3   40                                                            
CONECT    4   41                                                            
CONECT    5   49                                                            
CONECT    6    1    8                                                       
CONECT    7    2    9                                                       
CONECT    8    6   22                                                       
CONECT    9    7   23                                                       
CONECT   10   11   12                                                       
CONECT   11   10   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   18                                                       
CONECT   15   13   20                                                       
CONECT   16   17   19                                                       
CONECT   17   16   21                                                       
CONECT   18   14   24                                                       
CONECT   19   16   25                                                       
CONECT   20   15   26                                                       
CONECT   21   17   27                                                       
CONECT   22    8   28                                                       
CONECT   23    9   29                                                       
CONECT   24   18   30                                                       
CONECT   25   19   31                                                       
CONECT   26   20   32                                                       
CONECT   27   21   33                                                       
CONECT   28   22   42                                                       
CONECT   29   23   43                                                       
CONECT   30   24   45                                                       
CONECT   31   25   46                                                       
CONECT   32   26   47                                                       
CONECT   33   27   48                                                       
CONECT   34   35   49                                                       
CONECT   35   34   55                                                       
CONECT   36   40   42                                                       
CONECT   37   41   43                                                       
CONECT   38   44   54                                                       
CONECT   39   44   56                                                       
CONECT   40    3   36   45                                                  
CONECT   41    4   37   46                                                  
CONECT   42   28   36   57                                                  
CONECT   43   29   37   58                                                  
CONECT   44   38   39   59   61                                             
CONECT   45   30   40   57                                                  
CONECT   46   31   41   58                                                  
CONECT   47   32   50   54                                                  
CONECT   48   33   51   59                                                  
CONECT   49    5   34                                                       
CONECT   50   47                                                            
CONECT   51   48                                                            
CONECT   52   60                                                            
CONECT   53   60                                                            
CONECT   54   38   47                                                       
CONECT   55   35   60                                                       
CONECT   56   39   60                                                       
CONECT   57   42   45                                                       
CONECT   58   43   46                                                       
CONECT   59   44   48                                                       
CONECT   60   52   53   55   56                                             
CONECT   61   44                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  124    0
END

COMPND    HMDB0113809
HETATM    1  C1  UNL     1      15.798  -5.331  -0.976  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.447  -5.842  -1.345  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.353  -5.514  -0.387  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.154  -4.039  -0.203  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.026  -3.756   0.765  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.908  -2.261   0.885  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.730  -1.359   0.253  1.00  0.00           C  
HETATM    8  C8  UNL     1      12.281  -0.115   0.627  1.00  0.00           C  
HETATM    9  C9  UNL     1      12.831   1.216   0.219  1.00  0.00           C  
HETATM   10  C10 UNL     1      11.214  -0.330   1.463  1.00  0.00           C  
HETATM   11  C11 UNL     1      10.443   0.789   2.087  1.00  0.00           C  
HETATM   12  C12 UNL     1       9.536   1.446   1.068  1.00  0.00           C  
HETATM   13  C13 UNL     1       8.511   0.456   0.496  1.00  0.00           C  
HETATM   14  C14 UNL     1       7.626  -0.078   1.545  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.593  -1.045   1.174  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.467  -0.594   0.336  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.811  -0.045  -0.982  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.514   0.178  -1.790  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.652   1.172  -1.098  1.00  0.00           C  
HETATM   20  C20 UNL     1       2.385   1.433  -1.922  1.00  0.00           C  
HETATM   21  C21 UNL     1       1.568   0.215  -2.101  1.00  0.00           C  
HETATM   22  C22 UNL     1       1.054  -0.382  -0.843  1.00  0.00           C  
HETATM   23  C23 UNL     1       0.135   0.508  -0.082  1.00  0.00           C  
HETATM   24  O1  UNL     1      -0.568  -0.029   0.847  1.00  0.00           O  
HETATM   25  O2  UNL     1      -0.037   1.837  -0.276  1.00  0.00           O  
HETATM   26  C24 UNL     1      -0.906   2.715   0.382  1.00  0.00           C  
HETATM   27  C25 UNL     1      -2.370   2.480   0.074  1.00  0.00           C  
HETATM   28  C26 UNL     1      -3.225   3.600   0.643  1.00  0.00           C  
HETATM   29  O3  UNL     1      -2.644   4.822   0.271  1.00  0.00           O  
HETATM   30  P1  UNL     1      -3.599   6.062   0.895  1.00  0.00           P  
HETATM   31  O4  UNL     1      -4.906   5.509   1.435  1.00  0.00           O  
HETATM   32  O5  UNL     1      -2.847   6.860   2.180  1.00  0.00           O  
HETATM   33  O6  UNL     1      -3.985   7.207  -0.272  1.00  0.00           O  
HETATM   34  C27 UNL     1      -4.328   8.414   0.371  1.00  0.00           C  
HETATM   35  C28 UNL     1      -4.670   9.423  -0.733  1.00  0.00           C  
HETATM   36  N1  UNL     1      -5.034  10.692  -0.137  1.00  0.00           N  
HETATM   37  C29 UNL     1      -3.875  11.270   0.469  1.00  0.00           C  
HETATM   38  O7  UNL     1      -2.860   1.222   0.374  1.00  0.00           O  
HETATM   39  C30 UNL     1      -3.299   0.358  -0.654  1.00  0.00           C  
HETATM   40  O8  UNL     1      -3.187   0.830  -1.809  1.00  0.00           O  
HETATM   41  C31 UNL     1      -3.824  -0.960  -0.285  1.00  0.00           C  
HETATM   42  C32 UNL     1      -4.475  -1.665  -1.420  1.00  0.00           C  
HETATM   43  C33 UNL     1      -5.752  -1.160  -1.961  1.00  0.00           C  
HETATM   44  C34 UNL     1      -5.886   0.201  -2.482  1.00  0.00           C  
HETATM   45  C35 UNL     1      -7.296   0.447  -3.047  1.00  0.00           C  
HETATM   46  C36 UNL     1      -8.392   0.247  -2.077  1.00  0.00           C  
HETATM   47  C37 UNL     1      -8.334   1.059  -0.829  1.00  0.00           C  
HETATM   48  C38 UNL     1      -9.539   0.818   0.015  1.00  0.00           C  
HETATM   49  C39 UNL     1      -9.787  -0.570   0.410  1.00  0.00           C  
HETATM   50  O9  UNL     1     -10.721  -1.314  -0.156  1.00  0.00           O  
HETATM   51  C40 UNL     1     -10.769  -2.509   0.347  1.00  0.00           C  
HETATM   52  C41 UNL     1     -11.730  -3.585  -0.091  1.00  0.00           C  
HETATM   53  C42 UNL     1     -11.494  -4.801   0.738  1.00  0.00           C  
HETATM   54  C43 UNL     1     -12.427  -5.935   0.349  1.00  0.00           C  
HETATM   55  C44 UNL     1     -12.123  -7.113   1.235  1.00  0.00           C  
HETATM   56  C45 UNL     1     -13.014  -8.293   0.913  1.00  0.00           C  
HETATM   57  C46 UNL     1      -9.795  -2.572   1.323  1.00  0.00           C  
HETATM   58  C47 UNL     1      -9.171  -1.344   1.364  1.00  0.00           C  
HETATM   59  C48 UNL     1      -8.046  -0.921   2.262  1.00  0.00           C  
HETATM   60  O10 UNL     1      11.022  -1.612   1.593  1.00  0.00           O  
HETATM   61  H1  UNL     1      15.854  -4.301  -0.631  1.00  0.00           H  
HETATM   62  H2  UNL     1      16.271  -5.962  -0.177  1.00  0.00           H  
HETATM   63  H3  UNL     1      16.485  -5.387  -1.871  1.00  0.00           H  
HETATM   64  H4  UNL     1      14.201  -5.486  -2.381  1.00  0.00           H  
HETATM   65  H5  UNL     1      14.506  -6.957  -1.412  1.00  0.00           H  
HETATM   66  H6  UNL     1      12.411  -5.974  -0.762  1.00  0.00           H  
HETATM   67  H7  UNL     1      13.553  -5.978   0.606  1.00  0.00           H  
HETATM   68  H8  UNL     1      12.873  -3.559  -1.167  1.00  0.00           H  
HETATM   69  H9  UNL     1      14.122  -3.625   0.186  1.00  0.00           H  
HETATM   70  H10 UNL     1      11.091  -4.230   0.428  1.00  0.00           H  
HETATM   71  H11 UNL     1      12.265  -4.151   1.782  1.00  0.00           H  
HETATM   72  H12 UNL     1      13.555  -1.599  -0.401  1.00  0.00           H  
HETATM   73  H13 UNL     1      13.914   1.075   0.062  1.00  0.00           H  
HETATM   74  H14 UNL     1      12.328   1.506  -0.717  1.00  0.00           H  
HETATM   75  H15 UNL     1      12.639   1.965   1.035  1.00  0.00           H  
HETATM   76  H16 UNL     1       9.860   0.478   2.950  1.00  0.00           H  
HETATM   77  H17 UNL     1      11.179   1.559   2.394  1.00  0.00           H  
HETATM   78  H18 UNL     1       8.990   2.257   1.587  1.00  0.00           H  
HETATM   79  H19 UNL     1      10.068   1.889   0.215  1.00  0.00           H  
HETATM   80  H20 UNL     1       9.152  -0.411   0.112  1.00  0.00           H  
HETATM   81  H21 UNL     1       8.127   0.923  -0.388  1.00  0.00           H  
HETATM   82  H22 UNL     1       8.246  -0.589   2.370  1.00  0.00           H  
HETATM   83  H23 UNL     1       7.069   0.781   2.081  1.00  0.00           H  
HETATM   84  H24 UNL     1       6.154  -1.535   2.115  1.00  0.00           H  
HETATM   85  H25 UNL     1       7.086  -1.980   0.700  1.00  0.00           H  
HETATM   86  H26 UNL     1       4.871   0.211   0.874  1.00  0.00           H  
HETATM   87  H27 UNL     1       4.696  -1.426   0.269  1.00  0.00           H  
HETATM   88  H28 UNL     1       6.540  -0.584  -1.591  1.00  0.00           H  
HETATM   89  H29 UNL     1       6.180   1.039  -0.899  1.00  0.00           H  
HETATM   90  H30 UNL     1       4.839   0.466  -2.788  1.00  0.00           H  
HETATM   91  H31 UNL     1       3.981  -0.802  -1.897  1.00  0.00           H  
HETATM   92  H32 UNL     1       3.347   0.836  -0.088  1.00  0.00           H  
HETATM   93  H33 UNL     1       4.128   2.164  -0.985  1.00  0.00           H  
HETATM   94  H34 UNL     1       2.703   1.850  -2.908  1.00  0.00           H  
HETATM   95  H35 UNL     1       1.832   2.225  -1.426  1.00  0.00           H  
HETATM   96  H36 UNL     1       2.037  -0.542  -2.779  1.00  0.00           H  
HETATM   97  H37 UNL     1       0.651   0.534  -2.692  1.00  0.00           H  
HETATM   98  H38 UNL     1       1.850  -0.798  -0.188  1.00  0.00           H  
HETATM   99  H39 UNL     1       0.431  -1.281  -1.125  1.00  0.00           H  
HETATM  100  H40 UNL     1      -0.795   2.651   1.503  1.00  0.00           H  
HETATM  101  H41 UNL     1      -0.697   3.773   0.058  1.00  0.00           H  
HETATM  102  H42 UNL     1      -2.447   2.626  -1.053  1.00  0.00           H  
HETATM  103  H43 UNL     1      -3.329   3.493   1.736  1.00  0.00           H  
HETATM  104  H44 UNL     1      -4.240   3.577   0.207  1.00  0.00           H  
HETATM  105  H45 UNL     1      -1.858   6.756   2.036  1.00  0.00           H  
HETATM  106  H46 UNL     1      -3.407   8.775   0.877  1.00  0.00           H  
HETATM  107  H47 UNL     1      -5.166   8.302   1.070  1.00  0.00           H  
HETATM  108  H48 UNL     1      -3.788   9.558  -1.375  1.00  0.00           H  
HETATM  109  H49 UNL     1      -5.545   9.038  -1.330  1.00  0.00           H  
HETATM  110  H50 UNL     1      -5.819  10.543   0.539  1.00  0.00           H  
HETATM  111  H51 UNL     1      -3.890  12.364   0.239  1.00  0.00           H  
HETATM  112  H52 UNL     1      -3.848  11.144   1.573  1.00  0.00           H  
HETATM  113  H53 UNL     1      -2.965  10.848  -0.035  1.00  0.00           H  
HETATM  114  H54 UNL     1      -4.550  -0.782   0.568  1.00  0.00           H  
HETATM  115  H55 UNL     1      -2.952  -1.548   0.115  1.00  0.00           H  
HETATM  116  H56 UNL     1      -4.568  -2.760  -1.103  1.00  0.00           H  
HETATM  117  H57 UNL     1      -3.691  -1.761  -2.246  1.00  0.00           H  
HETATM  118  H58 UNL     1      -6.028  -1.872  -2.820  1.00  0.00           H  
HETATM  119  H59 UNL     1      -6.531  -1.381  -1.147  1.00  0.00           H  
HETATM  120  H60 UNL     1      -5.229   0.430  -3.338  1.00  0.00           H  
HETATM  121  H61 UNL     1      -5.702   1.006  -1.705  1.00  0.00           H  
HETATM  122  H62 UNL     1      -7.280   1.500  -3.454  1.00  0.00           H  
HETATM  123  H63 UNL     1      -7.357  -0.211  -3.935  1.00  0.00           H  
HETATM  124  H64 UNL     1      -9.358   0.519  -2.589  1.00  0.00           H  
HETATM  125  H65 UNL     1      -8.485  -0.845  -1.889  1.00  0.00           H  
HETATM  126  H66 UNL     1      -8.275   2.121  -1.104  1.00  0.00           H  
HETATM  127  H67 UNL     1      -7.438   0.848  -0.207  1.00  0.00           H  
HETATM  128  H68 UNL     1      -9.393   1.413   0.954  1.00  0.00           H  
HETATM  129  H69 UNL     1     -10.409   1.259  -0.508  1.00  0.00           H  
HETATM  130  H70 UNL     1     -11.621  -3.771  -1.182  1.00  0.00           H  
HETATM  131  H71 UNL     1     -12.740  -3.157   0.052  1.00  0.00           H  
HETATM  132  H72 UNL     1     -10.446  -5.126   0.664  1.00  0.00           H  
HETATM  133  H73 UNL     1     -11.773  -4.544   1.801  1.00  0.00           H  
HETATM  134  H74 UNL     1     -13.473  -5.611   0.534  1.00  0.00           H  
HETATM  135  H75 UNL     1     -12.301  -6.195  -0.724  1.00  0.00           H  
HETATM  136  H76 UNL     1     -11.069  -7.408   1.067  1.00  0.00           H  
HETATM  137  H77 UNL     1     -12.247  -6.787   2.297  1.00  0.00           H  
HETATM  138  H78 UNL     1     -14.021  -8.159   1.356  1.00  0.00           H  
HETATM  139  H79 UNL     1     -12.568  -9.189   1.395  1.00  0.00           H  
HETATM  140  H80 UNL     1     -13.026  -8.415  -0.182  1.00  0.00           H  
HETATM  141  H81 UNL     1      -9.570  -3.432   1.937  1.00  0.00           H  
HETATM  142  H82 UNL     1      -7.855  -1.762   2.985  1.00  0.00           H  
HETATM  143  H83 UNL     1      -8.387  -0.074   2.857  1.00  0.00           H  
HETATM  144  H84 UNL     1      -7.100  -0.767   1.719  1.00  0.00           H  
CONECT    1    2   61   62   63
CONECT    2    3   64   65
CONECT    3    4   66   67
CONECT    4    5   68   69
CONECT    5    6   70   71
CONECT    6    7    7   60
CONECT    7    8   72
CONECT    8    9   10   10
CONECT    9   73   74   75
CONECT   10   11   60
CONECT   11   12   76   77
CONECT   12   13   78   79
CONECT   13   14   80   81
CONECT   14   15   82   83
CONECT   15   16   84   85
CONECT   16   17   86   87
CONECT   17   18   88   89
CONECT   18   19   90   91
CONECT   19   20   92   93
CONECT   20   21   94   95
CONECT   21   22   96   97
CONECT   22   23   98   99
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27  100  101
CONECT   27   28   38  102
CONECT   28   29  103  104
CONECT   29   30
CONECT   30   31   31   32   33
CONECT   32  105
CONECT   33   34
CONECT   34   35  106  107
CONECT   35   36  108  109
CONECT   36   37  110
CONECT   37  111  112  113
CONECT   38   39
CONECT   39   40   40   41
CONECT   41   42  114  115
CONECT   42   43  116  117
CONECT   43   44  118  119
CONECT   44   45  120  121
CONECT   45   46  122  123
CONECT   46   47  124  125
CONECT   47   48  126  127
CONECT   48   49  128  129
CONECT   49   50   58   58
CONECT   50   51
CONECT   51   52   57   57
CONECT   52   53  130  131
CONECT   53   54  132  133
CONECT   54   55  134  135
CONECT   55   56  136  137
CONECT   56  138  139  140
CONECT   57   58  141
CONECT   58   59
CONECT   59  142  143  144
END

HMDB0113809
     RDKit          3D
PE-NMe(13M5/9M5)
144145  0  0  0  0  0  0  0  0999 V2000
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M  END

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Synonyms

Value	Source
[(2R)-2-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}-3-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy][2-(methylamino)ethoxy]phosphinate	Generator
PE-NMe(MonoMe(13,5)/MonoMe(9,5))	SMPDB
MMPE(13M5/9M5)	SMPDB
MMPE(MonoMe(13,5)/MonoMe(9,5))	SMPDB
monomethylphosphatidylethanolamine	SMPDB
N-monomethylphosphatidylethanolamine	SMPDB
phosphatidyl-N-methylethanolamine	SMPDB
PE-NMe(13M5/9M5)	SMPDB

Chemical Formula

C₄₈H₈₄NO₁₀P

Average Molecular Weight

866.171

Monoisotopic Molecular Weight

865.583284907

IUPAC Name

[(2R)-2-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}-3-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy][2-(methylamino)ethoxy]phosphinic acid

Traditional Name

(2R)-2-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}-3-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy(2-(methylamino)ethoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCCCCCCCCC1=C(C)C=C(CCCCC)O1)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCC1=C(C)C=C(CCCCC)O1

InChI Identifier

InChI=1S/C48H84NO10P/c1-6-8-22-28-42-36-40(3)45(57-42)30-24-18-14-12-10-11-13-15-20-26-32-47(50)54-38-44(39-56-60(52,53)55-35-34-49-5)59-48(51)33-27-21-17-16-19-25-31-46-41(4)37-43(58-46)29-23-9-7-2/h36-37,44,49H,6-35,38-39H2,1-5H3,(H,52,53)/t44-/m1/s1

InChI Key

YQCUHAHSOVWSCD-USYZEHPZSA-N

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as monomethylphosphatidylethanolamines. These are lipids with a structure containing a glycerol moiety linked at its terminal C3 atom to a N-methylphosphoethanolamine group, and at its C1 and C2 terminal atoms by an acyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoethanolamines

Direct Parent

Monomethylphosphatidylethanolamines

Alternative Parents

Substituents

Monomethylphosphatidylethanolamine
Furanoid fatty acid
Phosphoethanolamine
Fatty acid ester
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Heteroaromatic compound
Furan
Carboxylic acid ester
Amino acid or derivatives
Oxacycle
Secondary amine
Carboxylic acid derivative
Organoheterocyclic compound
Secondary aliphatic amine
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Amine
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7.94	ALOGPS
logP	12.33	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	10.05	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	146.67 Å²	ChemAxon
Rotatable Bond Count	42	ChemAxon
Refractivity	241.29 m³·mol⁻¹	ChemAxon
Polarizability	104.19 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	303.215	31661259
DarkChem	[M-H]-	288.641	31661259
DeepCCS	[M+H]+	317.132	30932474
DeepCCS	[M-H]-	315.236	30932474
DeepCCS	[M-2H]-	348.478	30932474
DeepCCS	[M+Na]+	322.91	30932474
AllCCS	[M+H]+	281.3	32859911
AllCCS	[M+H-H2O]+	281.2	32859911
AllCCS	[M+NH4]+	281.3	32859911
AllCCS	[M+Na]+	281.3	32859911
AllCCS	[M-H]-	277.0	32859911
AllCCS	[M+Na-2H]-	284.3	32859911
AllCCS	[M+HCOO]-	292.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.6 minutes	32390414
Predicted by Siyang on May 30, 2022	32.0438 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.2 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4565.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	367.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	387.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	211.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1008.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1553.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1413.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	204.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3307.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1208.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	3395.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1152.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	729.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	237.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	402.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PE-NMe(13M5/9M5)	[H][C@@](COC(=O)CCCCCCCCCCCCC1=C(C)C=C(CCCCC)O1)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCC1=C(C)C=C(CCCCC)O1	5447.2	Standard polar	33892256
PE-NMe(13M5/9M5)	[H][C@@](COC(=O)CCCCCCCCCCCCC1=C(C)C=C(CCCCC)O1)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCC1=C(C)C=C(CCCCC)O1	5413.1	Standard non polar	33892256
PE-NMe(13M5/9M5)	[H][C@@](COC(=O)CCCCCCCCCCCCC1=C(C)C=C(CCCCC)O1)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCC1=C(C)C=C(CCCCC)O1	5737.0	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(13M5/9M5) 10V, Negative-QTOF	splash10-0imi-5400010190-3dac3611d94ba82adba3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(13M5/9M5) 20V, Negative-QTOF	splash10-004j-9735120020-304d5dfab73cf922fa04	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(13M5/9M5) 40V, Negative-QTOF	splash10-004i-9001000000-add4ca3d31018fd1a7d8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(13M5/9M5) 10V, Positive-QTOF	splash10-066r-3310002290-fc5bccac1d6d70ae478f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(13M5/9M5) 20V, Positive-QTOF	splash10-0a4j-9210006460-759f301d3f2f95debeed	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(13M5/9M5) 40V, Positive-QTOF	splash10-0a4i-9001000000-be3d9d2c9b6314a69b07	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Phosphatidylcholine Biosynthesis PC(13M5/9M5)		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for PE-NMe(13M5/9M5) (HMDB0113809)

MOL for HMDB0113809 (PE-NMe(13M5/9M5))

3D MOL for HMDB0113809 (PE-NMe(13M5/9M5))

3D SDF for HMDB0113809 (PE-NMe(13M5/9M5))

3D-SDF for HMDB0113809 (PE-NMe(13M5/9M5))

PDB for HMDB0113809 (PE-NMe(13M5/9M5))

3D PDB for HMDB0113809 (PE-NMe(13M5/9M5))

SMILES for HMDB0113809 (PE-NMe(13M5/9M5))

INCHI for HMDB0113809 (PE-NMe(13M5/9M5))

Structure for HMDB0113809 (PE-NMe(13M5/9M5))

3D Structure for HMDB0113809 (PE-NMe(13M5/9M5))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra