NP-MRD: Showing NP-Card for 2-aminoethoxy(3-[(13-methyltetradec-1-en-1-yl)oxy]-2-[(13-methyltetradecanoyl)oxy]propoxy)phosphinic acid (NP0227430)

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Record Information

Version

2.0

Created at

2022-09-06 06:45:17 UTC

Updated at

2022-09-06 06:45:17 UTC

NP-MRD ID

NP0227430

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

(2-Aminoethoxy)({3-[(13-methyltetradec-1-en-1-yl)oxy]-2-[(13-methyltetradecanoyl)oxy]propoxy})phosphinic acid belongs to the class of organic compounds known as 1-(1z-alkenyl),2-acylglycerophosphoethanolamines. 2-aminoethoxy(3-[(13-methyltetradec-1-en-1-yl)oxy]-2-[(13-methyltetradecanoyl)oxy]propoxy)phosphinic acid is found in Myxococcus stipitatus. 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 (2-aminoethoxy)({3-[(13-methyltetradec-1-en-1-yl)oxy]-2-[(13-methyltetradecanoyl)oxy]propoxy})phosphinic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231514182D          

 44 43  0  0  0  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  0  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
   23.4749    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9039    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9039    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6184    9.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6184   10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3328   11.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3328   11.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0473   12.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0473   13.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7618   11.9033    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
   19.7921    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  0  0  0  0  0  0  0  0  0  0  0
   19.9026    2.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    1.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    1.1783    0.0000 N   0  0  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  4  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  END

     RDKit          3D

114113  0  0  0  0  0  0  0  0999 V2000
   -8.9931    4.4041    2.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1293    4.0373    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3159    3.0819    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9038    3.2363    0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1183    2.9127   -1.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9427    2.0881   -1.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6720    2.8148   -1.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4341    2.3163   -2.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7287    1.0802   -2.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1914   -0.2601   -2.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3844   -0.8930   -1.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5644   -1.2199   -0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8277   -2.3318    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4291   -2.4376    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4196   -1.6310    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229   -2.1904    0.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926   -2.4188    1.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -3.0493    1.9529 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4408   -4.4171    1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153   -5.1158    1.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7342   -6.6012    0.8610 P   0  0  2  0  0  5  0  0  0  0  0  0
    0.0106   -7.6033    1.7112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   -6.5148   -0.6886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3669   -7.0545    0.7180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675   -8.4181    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9500   -8.7411    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5185   -7.9862   -0.7184 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5571   -2.3464    1.5563 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066   -2.0301    2.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768   -2.3874    3.5794 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7777   -1.2742    1.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381   -2.2495    1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450   -1.7601    0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0165   -1.1663    1.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8170    0.0055    2.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4676    1.3313    2.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3152    2.1150    1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5801    1.6417   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4996    2.3401   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3939    3.7216   -1.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4966    4.7957   -0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4254    6.1920   -1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5293    6.4060   -2.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0506    6.4427   -1.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9978    4.2886    2.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2596    3.7994    2.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6360    5.4663    2.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2744    4.9147   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1506    3.4164    1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6641    3.1342   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0592    2.0552    0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8831    2.2704    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9813    3.7718    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2464    3.8013   -1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0148    2.2577   -1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2033    1.7810   -2.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9170    1.2344   -1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4511    3.0372   -0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8488    3.8557   -2.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744    3.2100   -2.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5479    2.4057   -3.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    1.1842   -2.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167    1.0992   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3587   -0.2473   -3.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3332   -1.0157   -2.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3567   -1.9643   -2.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3675   -0.5481   -2.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3188   -0.2443    0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6846   -1.3473   -0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3563   -2.5426    1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1692   -3.2996   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322   -3.4903    0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3920   -0.6114   -0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876   -1.4802    2.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6920   -3.1198    1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496   -3.3316    3.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070   -4.2481    0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550   -4.9616    1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969   -6.0637   -0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0334   -8.6480   -0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958   -9.0230    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1457   -9.8153    0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4143   -8.3529    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7776   -7.0451   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3491   -8.5067   -1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1170   -0.6711    2.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575   -0.6021    1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2115   -2.7837    0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8829   -3.0533    2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5401   -2.7080    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8977   -1.1809   -0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1979   -2.0400    2.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0700   -1.1852    1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8397    0.1424    3.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1842   -0.2276    3.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3745    1.9781    3.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3801    1.3496    1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2731    2.4417    1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7259    3.0994    1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5504    1.5603   -0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9784    0.5764   -0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6038    1.6666   -2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5969    2.2267   -0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2897    3.9125   -2.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5421    3.9239   -2.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5056    4.7633   -0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6863    4.8479    0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5646    6.9080   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0468    7.3949   -1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1055    6.5010   -3.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3376    5.6409   -2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8900    6.0389   -2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8092    7.5456   -1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3056    5.9916   -1.0339 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
 21 20  1  1
 21 23  1  0
 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
 23 79  1  0
 25 80  1  0
 25 81  1  0
 26 82  1  0
 26 83  1  0
 27 84  1  0
 27 85  1  0
M  END


  Mrv1533004231514182D          

 44 43  0  0  0  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  0  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
   23.4749    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9039    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9039    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6184    9.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6184   10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3328   11.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3328   11.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0473   12.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0473   13.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7618   11.9033    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
   19.7921    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  0  0  0  0  0  0  0  0  0  0  0
   19.9026    2.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    1.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    1.1783    0.0000 N   0  0  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  4  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  END
> <DATABASE_ID>
NP0227430

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCCCCCCCCCC(=O)OC(COC=CCCCCCCCCCCC(C)C)COP(O)(=O)OCCN

> <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)

> <INCHI_KEY>
WFCKUURGYDSXHH-UHFFFAOYSA-N

> <FORMULA>
C35H70NO7P

> <MOLECULAR_WEIGHT>
647.919

> <EXACT_MASS>
647.488990596

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
79.66291497235437

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.95

> <JCHEM_LOGP>
9.639453532783264

> <ALOGPS_LOGS>
-6.69

> <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>
117.31

> <JCHEM_REFRACTIVITY>
182.03560000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(3-[(13-methyltetradec-1-en-1-yl)oxy]-2-[(13-methyltetradecanoyl)oxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         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      43.820  11.439   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      43.820  12.979   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      45.154  13.749   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      45.154  15.289   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      46.487  16.059   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      46.487  17.599   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      47.821  18.369   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      47.821  19.909   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      49.155  20.679   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      49.155  22.219   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      50.488  22.989   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      50.488  24.529   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      51.822  22.219   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      36.945   6.819   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      38.485   5.279   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      37.152   4.509   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      37.152   2.969   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      35.818   2.199   0.000  0.00  0.00           N+0
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

Value	Source
(2-Aminoethoxy)({3-[(13-methyltetradec-1-en-1-yl)oxy]-2-[(13-methyltetradecanoyl)oxy]propoxy})phosphinate	Generator

Chemical Formula

C₃₅H₇₀NO₇P

Average Mass

647.9190 Da

Monoisotopic Mass

647.48899 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCCCC(=O)OC(COC=CCCCCCCCCCCC(C)C)COP(O)(=O)OCCN

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)

InChI Key

WFCKUURGYDSXHH-UHFFFAOYSA-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
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Primary amine
Primary aliphatic amine
Organic oxygen compound
Amine
Carbonyl group
Organopnictogen compound
Hydrocarbon derivative
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	7.95	ALOGPS
logP	9.64	ChemAxon
logS	-6.7	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	117.31 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	182.04 m³·mol⁻¹	ChemAxon
Polarizability	79.66 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

Not Available

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(3-[(13-methyltetradec-1-en-1-yl)oxy]-2-[(13-methyltetradecanoyl)oxy]propoxy)phosphinic acid (NP0227430)

MOL for NP0227430 (2-aminoethoxy(3-[(13-methyltetradec-1-en-1-yl)oxy]-2-[(13-methyltetradecanoyl)oxy]propoxy)phosphinic acid)

3D MOL for NP0227430 (2-aminoethoxy(3-[(13-methyltetradec-1-en-1-yl)oxy]-2-[(13-methyltetradecanoyl)oxy]propoxy)phosphinic acid)

3D SDF for NP0227430 (2-aminoethoxy(3-[(13-methyltetradec-1-en-1-yl)oxy]-2-[(13-methyltetradecanoyl)oxy]propoxy)phosphinic acid)

3D-SDF for NP0227430 (2-aminoethoxy(3-[(13-methyltetradec-1-en-1-yl)oxy]-2-[(13-methyltetradecanoyl)oxy]propoxy)phosphinic acid)

PDB for NP0227430 (2-aminoethoxy(3-[(13-methyltetradec-1-en-1-yl)oxy]-2-[(13-methyltetradecanoyl)oxy]propoxy)phosphinic acid)

3D PDB for NP0227430 (2-aminoethoxy(3-[(13-methyltetradec-1-en-1-yl)oxy]-2-[(13-methyltetradecanoyl)oxy]propoxy)phosphinic acid)

SMILES for NP0227430 (2-aminoethoxy(3-[(13-methyltetradec-1-en-1-yl)oxy]-2-[(13-methyltetradecanoyl)oxy]propoxy)phosphinic acid)

INCHI for NP0227430 (2-aminoethoxy(3-[(13-methyltetradec-1-en-1-yl)oxy]-2-[(13-methyltetradecanoyl)oxy]propoxy)phosphinic acid)

Structure for NP0227430 (2-aminoethoxy(3-[(13-methyltetradec-1-en-1-yl)oxy]-2-[(13-methyltetradecanoyl)oxy]propoxy)phosphinic acid)

3D Structure for NP0227430 (2-aminoethoxy(3-[(13-methyltetradec-1-en-1-yl)oxy]-2-[(13-methyltetradecanoyl)oxy]propoxy)phosphinic acid)