
 CHEMBL3577140

 86 85  0  0  0  0  0  0  0  0999 V2000
   12.1175   -4.4482    2.6178 C   0  0  0  0  0
   11.0791   -3.5038    2.0337 C   0  0  0  0  0
   11.4726   -2.0417    2.2404 C   0  0  0  0  0
   10.4238   -1.0970    1.6517 C   0  0  0  0  0
   10.8275    0.3659    1.8373 C   0  0  0  0  0
    9.7915    1.3102    1.2255 C   0  0  0  0  0
   10.2133    2.7703    1.3891 C   0  0  0  0  0
    9.2155    3.7193    0.7234 C   0  0  0  0  0
    9.6660    5.1440    0.8691 C   0  0  0  0  0
   10.1426    5.8825   -0.1449 C   0  0  0  0  0
   10.6343    7.2917    0.0121 C   0  0  0  0  0
   12.1536    7.3582   -0.1565 C   0  0  0  0  0
   12.6707    8.7801    0.0574 C   0  0  0  0  0
   14.1940    8.8493   -0.0685 C   0  0  0  0  0
   14.6947   10.2658    0.2091 C   0  0  0  0  0
   16.2143   10.3715    0.0841 C   0  0  0  0  0
   16.6770   11.7798    0.4306 C   0  0  0  0  0
   18.1621   11.9427    0.2465 C   0  0  0  0  0
   18.9757   11.8870    1.1574 O   0  0  0  0  0
   18.4443   12.1982   -1.0598 O   0  0  0  0  0
   19.7949   12.5853   -1.3694 C   0  0  0  0  0
   19.8434   14.0747   -1.7825 C   0  0  0  0  0
   18.9591   14.3047   -3.0243 C   0  0  0  0  0
   19.3135   14.9670   -0.6418 C   0  0  0  0  0
   21.3057   14.4510   -2.1007 C   0  0  0  0  0
   21.3836   15.8136   -2.4892 O   0  0  0  0  0
   22.8360   16.4171   -2.7921 P   0  0  0  0  0
   23.9359   15.9631   -1.8927 O   0  0  0  0  0
   23.0279   16.0403   -4.3362 O   0  0  0  0  0
   22.5942   17.9992   -2.8688 O   0  0  0  0  0
   23.7440   18.8331   -2.8739 C   0  0  0  0  0
   23.3228   20.2903   -2.6722 C   0  0  0  0  0
   22.9010   20.4844   -1.2126 C   0  0  0  0  0
   21.8076   20.2374   -0.7281 O   0  0  0  0  0
   23.8982   20.9489   -0.4244 O   0  0  0  0  0
   24.4315   21.2172   -3.0250 N   0  0  0  0  0
   11.8184   -5.4881    2.4535 H   0  0  0  0  0
   12.2271   -4.2920    3.6956 H   0  0  0  0  0
   13.0942   -4.2970    2.1471 H   0  0  0  0  0
   10.1090   -3.6989    2.5053 H   0  0  0  0  0
   10.9671   -3.7109    0.9630 H   0  0  0  0  0
   12.4443   -1.8530    1.7677 H   0  0  0  0  0
   11.5899   -1.8390    3.3119 H   0  0  0  0  0
    9.4553   -1.2750    2.1342 H   0  0  0  0  0
   10.2972   -1.3097    0.5832 H   0  0  0  0  0
   11.8034    0.5387    1.3670 H   0  0  0  0  0
   10.9406    0.5852    2.9059 H   0  0  0  0  0
    8.8176    1.1522    1.7043 H   0  0  0  0  0
    9.6704    1.0799    0.1600 H   0  0  0  0  0
   11.2078    2.9137    0.9471 H   0  0  0  0  0
   10.3011    3.0095    2.4566 H   0  0  0  0  0
    8.2263    3.6130    1.1841 H   0  0  0  0  0
    9.1021    3.4567   -0.3354 H   0  0  0  0  0
    9.6122    5.5691    1.8695 H   0  0  0  0  0
   10.2064    5.4540   -1.1432 H   0  0  0  0  0
   10.3523    7.6912    0.9940 H   0  0  0  0  0
   10.1436    7.9224   -0.7387 H   0  0  0  0  0
   12.4344    7.0106   -1.1588 H   0  0  0  0  0
   12.6355    6.6837    0.5631 H   0  0  0  0  0
   12.3700    9.1318    1.0519 H   0  0  0  0  0
   12.2099    9.4531   -0.6760 H   0  0  0  0  0
   14.4966    8.5374   -1.0752 H   0  0  0  0  0
   14.6557    8.1515    0.6407 H   0  0  0  0  0
   14.3891   10.5677    1.2186 H   0  0  0  0  0
   14.2222   10.9648   -0.4921 H   0  0  0  0  0
   16.5228   10.1122   -0.9360 H   0  0  0  0  0
   16.6996    9.6498    0.7528 H   0  0  0  0  0
   16.4385   12.0204    1.4734 H   0  0  0  0  0
   16.1651   12.5314   -0.1825 H   0  0  0  0  0
   20.1217   11.9508   -2.2018 H   0  0  0  0  0
   20.4818   12.3896   -0.5374 H   0  0  0  0  0
   19.3076   13.7010   -3.8696 H   0  0  0  0  0
   18.9702   15.3544   -3.3380 H   0  0  0  0  0
   17.9151   14.0356   -2.8303 H   0  0  0  0  0
   19.8920   14.8133    0.2760 H   0  0  0  0  0
   18.2631   14.7541   -0.4164 H   0  0  0  0  0
   19.3744   16.0302   -0.8993 H   0  0  0  0  0
   21.6985   13.8306   -2.9146 H   0  0  0  0  0
   21.9366   14.2963   -1.2176 H   0  0  0  0  0
   22.2791   16.3683   -4.8650 H   0  0  0  0  0
   24.2399   18.7071   -3.8435 H   0  0  0  0  0
   24.4374   18.5166   -2.0866 H   0  0  0  0  0
   22.4588   20.5388   -3.2989 H   0  0  0  0  0
   23.4928   20.9791    0.4690 H   0  0  0  0  0
   25.1495   21.1181   -2.2995 H   0  0  0  0  0
   24.0949   22.1740   -2.9067 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5  6  1  0  0  0
  5 46  1  0  0  0
  5 47  1  0  0  0
  6  7  1  0  0  0
  6 48  1  0  0  0
  6 49  1  0  0  0
  7  8  1  0  0  0
  7 50  1  0  0  0
  7 51  1  0  0  0
  8  9  1  0  0  0
  8 52  1  0  0  0
  8 53  1  0  0  0
  9 10  2  0  0  0
  9 54  1  0  0  0
 10 11  1  0  0  0
 10 55  1  0  0  0
 11 12  1  0  0  0
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 12 13  1  0  0  0
 12 58  1  0  0  0
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 15 16  1  0  0  0
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 27 29  1  0  0  0
 27 28  2  0  0  0
 29 80  1  0  0  0
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 31 32  1  0  0  0
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 32 36  1  0  0  0
 32 33  1  0  0  0
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 35 84  1  0  0  0
 36 85  1  0  0  0
 36 86  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3577140

>  <PubChem CID>
122177492

>  <Formula>
C26H50NO8P

>  <Molecular Weight>
535.659000

>  <IUPAC Name>
(2S)-2-amino-3-[[2,2-dimethyl-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCC(C)(C)COP(=O)(O)OCC(C(=O)O)N

>  <Isomeric SMILES>
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C)(C)COP(=O)(O)OC[C@@H](C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C26H50NO8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28)33-21-26(2,3)22-35-36(31,32)34-20-23(27)25(29)30/h11-12,23H,4-10,13-22,27H2,1-3H3,(H,29,30)(H,31,32)/b12-11-/t23-/m0/s1

>  <InChI Key>
NKVRGJWGMLNVHA-DGVDTQEHSA-N

