NP-MRD: Showing NP-Card for 2-aminoethoxy((2r)-3-{[(1z)-13-methyltetradec-1-en-1-yl]oxy}-2-[(13-methyltetradecanoyl)oxy]propoxy)phosphinic acid (NP0241506)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 01:36:14 UTC

Updated at

2022-09-07 01:36:14 UTC

NP-MRD ID

NP0241506

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-aminoethoxy((2r)-3-{[(1z)-13-methyltetradec-1-en-1-yl]oxy}-2-[(13-methyltetradecanoyl)oxy]propoxy)phosphinic acid

Description

Pe(p-14:0(13Me)/14:0(13Me)) belongs to the class of organic compounds known as 1-(1z-alkenyl),2-acylglycerophosphoethanolamines. These are glycerophosphoethanolamines that carry exactly one acyl chain attached to the glycerol moiety through an ester linkage at the O2-position, and one 1Z-alkenyl chain attached through an ether linkage at the O1-position. Thus, PE(P-14:0(13ME)/14:0(13ME)) is considered to be a glycerophosphoethanolamine. 2-aminoethoxy((2r)-3-{[(1z)-13-methyltetradec-1-en-1-yl]oxy}-2-[(13-methyltetradecanoyl)oxy]propoxy)phosphinic acid is found in Myxococcus stipitatus. Based on a literature review very few articles have been published on Pe(p-14:0(13Me)/14:0(13Me)).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306132221182D          

 44 43  0  0  1  0            999 V2000
    9.1855   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737   -4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881   -6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026   -5.7158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6171   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315   -5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749   -4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9039   -4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6184   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3328   -4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0473   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7618   -4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4762   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1907   -4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9052   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6197   -4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9052   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171   -4.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171   -3.6533    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.4421   -3.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171   -2.8283    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.7921   -3.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796   -2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5546   -2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421   -2.2243    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 18 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 38 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
M  CHG  2  40  -1  44   1
M  END

     RDKit          3D

114113  0  0  0  0  0  0  0  0999 V2000
    5.8611    3.4083   -3.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2854    2.5604   -2.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0187    1.1447   -3.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0119    3.1898   -2.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865    2.2965   -0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355    2.8552   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6865    1.9306    0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6702    1.6304    1.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0010    0.6878    2.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7745    1.3031    3.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804    0.3921    4.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1145    1.1027    5.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1266    1.5494    4.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2697    2.2239    4.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4939    1.8101    4.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9279    0.8285    3.6940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8203   -0.1167    2.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4795    0.3279    1.3498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3616    1.4931    0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2903    2.4440    1.8765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1925    3.8374    1.5690 P   0  0  2  0  0  5  0  0  0  0  0  0
   -7.0928    4.0234    2.7771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1837    3.6178    0.2041 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.2295    5.1913    1.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6845    6.2789    2.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7929    7.5022    1.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4336    7.1967    2.2602 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.4384   -0.6916    0.4052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3753   -1.0275   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3291   -0.3399   -0.2890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5155   -2.1523   -1.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625   -2.0061   -2.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7055   -3.1442   -3.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3184   -4.4918   -2.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8391   -4.5290   -2.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145   -4.1765   -3.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4487   -4.1942   -3.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830   -5.5260   -3.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4760   -5.4752   -2.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8429   -4.5304   -1.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1953   -4.9753   -0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -4.0095    0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790   -4.4243    2.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0507   -3.7209    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4777    2.7607   -4.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0796    3.8602   -4.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4953    4.2544   -3.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0026    2.5067   -1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1096    0.4394   -2.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7206    0.7703   -3.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    1.0301   -3.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    4.2018   -1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051    3.1966   -2.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2494    1.3093   -1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2769    2.1226   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747    2.8766   -1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3408    3.8664    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7853    2.4315    1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324    0.9720    0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600    2.5435    2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500    1.1036    1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199    0.3101    3.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417   -0.2359    2.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186    1.3891    2.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051    2.2984    3.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604    0.0781    5.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363   -0.4734    3.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148    1.9764    5.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487    0.4332    5.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    0.6644    3.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671    2.2489    3.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0784    3.0821    5.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2649    2.4416    4.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1143   -0.9155    3.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8479   -0.6237    2.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4599    0.7816    1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7938    1.9138   -0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3725    1.1800    0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7241    6.5810    1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7022    6.0954    3.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1537    8.3837    2.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7579    7.7599    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4759    6.3910    2.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9924    7.9875    2.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8352    6.9853    1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610   -3.0787   -0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5383   -2.2550   -1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219   -1.0925   -3.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367   -1.7632   -2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2207   -2.9867   -4.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093   -3.2233   -3.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182   -5.2002   -3.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499   -4.8751   -2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413   -3.7992   -1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903   -5.5616   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2855   -3.1707   -4.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634   -4.9424   -4.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6559   -3.3919   -2.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9920   -3.8721   -4.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168   -5.9577   -2.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8433   -6.2402   -3.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323   -5.1128   -3.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8215   -6.5005   -2.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9364   -4.4858   -1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4966   -3.5324   -1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0868   -4.9591   -0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868   -5.9667   -0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0654   -3.0426    0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783   -4.7546    2.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258   -3.6096    2.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652   -5.2660    1.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3476   -3.5537    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6741   -4.5314    0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2562   -2.7764    0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
 43 42  1  0
 42 44  1  0
 42 41  1  0
 41 40  1  0
 40 39  1  0
 39 38  1  0
 38 37  1  0
 37 36  1  0
 36 35  1  0
 35 34  1  0
 34 33  1  0
 33 32  1  0
 32 31  1  0
 31 29  1  0
 29 30  2  0
 29 28  1  0
 28 18  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  2  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 23  1  6
 21 22  2  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 43109  1  0
 43110  1  0
 43111  1  0
 42108  1  0
 44112  1  0
 44113  1  0
 44114  1  0
 41106  1  0
 41107  1  0
 40104  1  0
 40105  1  0
 39102  1  0
 39103  1  0
 38100  1  0
 38101  1  0
 37 98  1  0
 37 99  1  0
 36 96  1  0
 36 97  1  0
 35 94  1  0
 35 95  1  0
 34 92  1  0
 34 93  1  0
 33 90  1  0
 33 91  1  0
 32 88  1  0
 32 89  1  0
 31 86  1  0
 31 87  1  0
 18 76  1  1
 17 74  1  0
 17 75  1  0
 15 73  1  0
 14 72  1  0
 13 70  1  0
 13 71  1  0
 12 68  1  0
 12 69  1  0
 11 66  1  0
 11 67  1  0
 10 64  1  0
 10 65  1  0
  9 62  1  0
  9 63  1  0
  8 60  1  0
  8 61  1  0
  7 58  1  0
  7 59  1  0
  6 56  1  0
  6 57  1  0
  5 54  1  0
  5 55  1  0
  4 52  1  0
  4 53  1  0
  2 48  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
 19 77  1  0
 19 78  1  0
 25 79  1  0
 25 80  1  0
 26 81  1  0
 26 82  1  0
 27 83  1  0
 27 84  1  0
 27 85  1  0
M  CHG  2  23  -1  27   1
M  END


  Mrv1652306132221182D          

 44 43  0  0  1  0            999 V2000
    9.1855   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737   -4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881   -6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026   -5.7158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6171   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315   -5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749   -4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9039   -4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6184   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3328   -4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0473   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7618   -4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4762   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1907   -4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9052   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6197   -4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9052   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171   -4.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171   -3.6533    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.4421   -3.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171   -2.8283    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.7921   -3.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796   -2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5546   -2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421   -2.2243    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 18 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 38 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
M  CHG  2  40  -1  44   1
M  END
> <DATABASE_ID>
NP0241506

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCCCCCCCCCC(=O)O[C@H](CO\C=C/CCCCCCCCCCC(C)C)COP([O-])(=O)OCC[NH3+]

> <INCHI_IDENTIFIER>
InChI=1S/C35H70NO7P/c1-32(2)24-20-16-12-8-5-6-11-15-19-23-28-40-30-34(31-42-44(38,39)41-29-27-36)43-35(37)26-22-18-14-10-7-9-13-17-21-25-33(3)4/h23,28,32-34H,5-22,24-27,29-31,36H2,1-4H3,(H,38,39)/b28-23-/t34-/m1/s1

> <INCHI_KEY>
WFCKUURGYDSXHH-ILIIBKBHSA-N

> <FORMULA>
C35H70NO7P

> <MOLECULAR_WEIGHT>
647.919

> <EXACT_MASS>
647.488990596

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
78.87905735011412

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-[(2-azaniumylethyl phosphono)oxy]-3-{[(1Z)-13-methyltetradec-1-en-1-yl]oxy}propan-2-yl 13-methyltetradecanoate

> <JCHEM_LOGP>
9.639453532783264

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688005890409598

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362282

> <JCHEM_POLAR_SURFACE_AREA>
121.76

> <JCHEM_REFRACTIVITY>
192.20670000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-[(2-ammonioethyl phosphono)oxy]-3-{[(1Z)-13-methyltetradec-1-en-1-yl]oxy}propan-2-yl 13-methyltetradecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUN-22         0                                  
HETATM    1  C   UNK     0      17.146 -11.439   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.480 -10.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.480  -9.129   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.814 -11.439   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.147 -10.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.481 -11.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.815 -10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.148 -11.439   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.482 -10.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.816 -11.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.149 -10.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.483 -11.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.817 -10.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.150 -11.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.484 -10.669   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      34.484  -9.129   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      35.818 -11.439   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      37.152 -10.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.485 -11.439   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      39.819 -10.669   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      41.153 -11.439   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      42.486 -10.669   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      42.486  -9.129   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      43.820  -8.359   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      45.154  -9.129   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      46.487  -8.359   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      47.821  -9.129   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      49.155  -8.359   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      50.488  -9.129   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      51.822  -8.359   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      53.156  -9.129   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      54.489  -8.359   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      55.823  -9.129   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      57.157  -8.359   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      55.823 -10.669   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      37.152  -9.129   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      38.485  -8.359   0.000  0.00  0.00           O+0
HETATM   38  P   UNK     0      38.485  -6.819   0.000  0.00  0.00           P+0
HETATM   39  O   UNK     0      40.025  -6.819   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      38.485  -5.279   0.000  0.00  0.00           O-1
HETATM   41  O   UNK     0      36.945  -6.819   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      36.175  -5.486   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      34.635  -5.486   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      33.865  -4.152   0.000  0.00  0.00           N+1
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   36                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   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   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   18   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₇₀NO₇P

Average Mass

647.9190 Da

Monoisotopic Mass

647.48899 Da

IUPAC Name

(2R)-1-[(2-azaniumylethyl phosphono)oxy]-3-{[(1Z)-13-methyltetradec-1-en-1-yl]oxy}propan-2-yl 13-methyltetradecanoate

Traditional Name

(2R)-1-[(2-ammonioethyl phosphono)oxy]-3-{[(1Z)-13-methyltetradec-1-en-1-yl]oxy}propan-2-yl 13-methyltetradecanoate

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCCCC(=O)O[C@H](CO\C=C/CCCCCCCCCCC(C)C)COP([O-])(=O)OCC[NH3+]

InChI Identifier

InChI=1S/C35H70NO7P/c1-32(2)24-20-16-12-8-5-6-11-15-19-23-28-40-30-34(31-42-44(38,39)41-29-27-36)43-35(37)26-22-18-14-10-7-9-13-17-21-25-33(3)4/h23,28,32-34H,5-22,24-27,29-31,36H2,1-4H3,(H,38,39)/b28-23-/t34-/m1/s1

InChI Key

WFCKUURGYDSXHH-ILIIBKBHSA-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
Myxococcus stipitatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-(1z-alkenyl),2-acylglycerophosphoethanolamines. These are glycerophosphoethanolamines that carry exactly one acyl chain attached to the glycerol moiety through an ester linkage at the O2-position, and one 1Z-alkenyl chain attached through an ether linkage at the O1-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoethanolamines

Direct Parent

1-(1Z-alkenyl),2-acylglycerophosphoethanolamines

Alternative Parents

Substituents

1-(1z-alkenyl),2-acylglycerophosphoethanolamine
Glycerol vinyl ether
Phosphoethanolamine
Fatty acid ester
Dialkyl phosphate
Fatty acyl
Alkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Amino acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organonitrogen compound
Primary amine
Organic oxide
Primary aliphatic amine
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Amine
Organooxygen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	9.64	ChemAxon
pKa (Strongest Acidic)	1.87	ChemAxon
pKa (Strongest Basic)	10	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	121.76 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	192.21 m³·mol⁻¹	ChemAxon
Polarizability	78.88 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

113376035

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102146491

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-aminoethoxy((2r)-3-{[(1z)-13-methyltetradec-1-en-1-yl]oxy}-2-[(13-methyltetradecanoyl)oxy]propoxy)phosphinic acid (NP0241506)

MOL for NP0241506 (2-aminoethoxy((2r)-3-{[(1z)-13-methyltetradec-1-en-1-yl]oxy}-2-[(13-methyltetradecanoyl)oxy]propoxy)phosphinic acid)

3D MOL for NP0241506 (2-aminoethoxy((2r)-3-{[(1z)-13-methyltetradec-1-en-1-yl]oxy}-2-[(13-methyltetradecanoyl)oxy]propoxy)phosphinic acid)

3D SDF for NP0241506 (2-aminoethoxy((2r)-3-{[(1z)-13-methyltetradec-1-en-1-yl]oxy}-2-[(13-methyltetradecanoyl)oxy]propoxy)phosphinic acid)

3D-SDF for NP0241506 (2-aminoethoxy((2r)-3-{[(1z)-13-methyltetradec-1-en-1-yl]oxy}-2-[(13-methyltetradecanoyl)oxy]propoxy)phosphinic acid)

PDB for NP0241506 (2-aminoethoxy((2r)-3-{[(1z)-13-methyltetradec-1-en-1-yl]oxy}-2-[(13-methyltetradecanoyl)oxy]propoxy)phosphinic acid)

3D PDB for NP0241506 (2-aminoethoxy((2r)-3-{[(1z)-13-methyltetradec-1-en-1-yl]oxy}-2-[(13-methyltetradecanoyl)oxy]propoxy)phosphinic acid)

SMILES for NP0241506 (2-aminoethoxy((2r)-3-{[(1z)-13-methyltetradec-1-en-1-yl]oxy}-2-[(13-methyltetradecanoyl)oxy]propoxy)phosphinic acid)

INCHI for NP0241506 (2-aminoethoxy((2r)-3-{[(1z)-13-methyltetradec-1-en-1-yl]oxy}-2-[(13-methyltetradecanoyl)oxy]propoxy)phosphinic acid)

Structure for NP0241506 (2-aminoethoxy((2r)-3-{[(1z)-13-methyltetradec-1-en-1-yl]oxy}-2-[(13-methyltetradecanoyl)oxy]propoxy)phosphinic acid)

3D Structure for NP0241506 (2-aminoethoxy((2r)-3-{[(1z)-13-methyltetradec-1-en-1-yl]oxy}-2-[(13-methyltetradecanoyl)oxy]propoxy)phosphinic acid)