
 CHEMBL3621956

 71 70  0  0  0  0  0  0  0  0999 V2000
   13.0150   -3.7648   -5.8771 C   0  0  0  0  0
   11.9004   -2.7320   -5.8286 C   0  0  0  0  0
   12.4384   -1.3469   -5.4740 C   0  0  0  0  0
   11.3158   -0.3087   -5.4227 C   0  0  0  0  0
   11.8582    1.0657   -5.0281 C   0  0  0  0  0
   10.7379    2.1024   -4.9183 C   0  0  0  0  0
   11.2433    3.5093   -4.5782 C   0  0  0  0  0
   11.9644    3.5771   -3.2292 C   0  0  0  0  0
   12.4110    4.9710   -2.8979 C   0  0  0  0  0
   12.4840    5.4460   -1.6444 C   0  0  0  0  0
   13.0608    6.7937   -1.3263 C   0  0  0  0  0
   12.4343    7.4282   -0.0806 C   0  0  0  0  0
   12.9945    8.8257    0.2199 C   0  0  0  0  0
   14.5046    8.8186    0.4712 C   0  0  0  0  0
   15.0377   10.2012    0.8528 C   0  0  0  0  0
   16.5620   10.2219    1.0274 C   0  0  0  0  0
   17.0434    9.3041    2.1477 C   0  0  0  0  0
   18.5374    9.3963    2.3663 C   0  0  0  0  0
   19.3098    8.5255    1.9823 O   0  0  0  0  0
   18.9441   10.5344    3.0228 N   0  0  0  0  0
   20.3078   10.6691    3.5573 C   0  0  0  0  0
   20.8372   12.0776    3.2536 C   0  0  0  0  0
   20.9163   12.2857    1.8444 O   0  0  0  0  0
   20.3146   10.3742    5.0627 C   0  0  0  0  0
   19.4753   11.3109    5.7340 O   0  0  0  0  0
   19.3960   11.1804    7.3241 P   0  0  0  0  0
   19.0013    9.8593    7.8810 O   0  0  0  0  0
   20.7516   11.8058    7.8756 O   0  0  0  0  0
   18.3619   12.3231    7.7425 O   0  0  0  0  0
   12.6089   -4.7488   -6.1322 H   0  0  0  0  0
   13.5177   -3.8454   -4.9083 H   0  0  0  0  0
   13.7628   -3.4997   -6.6312 H   0  0  0  0  0
   11.1550   -3.0425   -5.0875 H   0  0  0  0  0
   11.3967   -2.6985   -6.8020 H   0  0  0  0  0
   13.1880   -1.0410   -6.2143 H   0  0  0  0  0
   12.9442   -1.3897   -4.5021 H   0  0  0  0  0
   10.5567   -0.6250   -4.6972 H   0  0  0  0  0
   10.8240   -0.2455   -6.4012 H   0  0  0  0  0
   12.5974    1.3973   -5.7670 H   0  0  0  0  0
   12.3772    0.9707   -4.0685 H   0  0  0  0  0
   10.0132    1.7845   -4.1601 H   0  0  0  0  0
   10.1975    2.1522   -5.8724 H   0  0  0  0  0
   10.3865    4.1950   -4.5712 H   0  0  0  0  0
   11.9141    3.8532   -5.3759 H   0  0  0  0  0
   12.8628    2.9520   -3.2604 H   0  0  0  0  0
   11.3117    3.1832   -2.4411 H   0  0  0  0  0
   12.7598    5.5883   -3.7244 H   0  0  0  0  0
   12.1946    4.8111   -0.8090 H   0  0  0  0  0
   12.9433    7.4729   -2.1783 H   0  0  0  0  0
   14.1337    6.6481   -1.1631 H   0  0  0  0  0
   12.6007    6.7792    0.7884 H   0  0  0  0  0
   11.3481    7.5059   -0.2117 H   0  0  0  0  0
   12.4814    9.2206    1.1046 H   0  0  0  0  0
   12.7599    9.5006   -0.6127 H   0  0  0  0  0
   15.0353    8.4841   -0.4264 H   0  0  0  0  0
   14.7190    8.0977    1.2676 H   0  0  0  0  0
   14.5567   10.5425    1.7782 H   0  0  0  0  0
   14.7683   10.9201    0.0702 H   0  0  0  0  0
   16.8750   11.2541    1.2298 H   0  0  0  0  0
   17.0451    9.9358    0.0859 H   0  0  0  0  0
   16.8176    8.2558    1.9242 H   0  0  0  0  0
   16.5361    9.5464    3.0902 H   0  0  0  0  0
   18.2349   11.1208    3.4486 H   0  0  0  0  0
   20.9505    9.9378    3.0521 H   0  0  0  0  0
   21.8415   12.2146    3.6685 H   0  0  0  0  0
   20.1836   12.8519    3.6665 H   0  0  0  0  0
   20.1772   11.7891    1.4456 H   0  0  0  0  0
   21.3318   10.4496    5.4629 H   0  0  0  0  0
   19.9361    9.3635    5.2546 H   0  0  0  0  0
   20.7418   12.7762    7.7945 H   0  0  0  0  0
   17.5116   11.9174    8.0004 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  9 10  2  0  0  0
  9 47  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
 11 49  1  0  0  0
 11 50  1  0  0  0
 12 13  1  0  0  0
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 13 14  1  0  0  0
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 15 16  1  0  0  0
 15 57  1  0  0  0
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 16 17  1  0  0  0
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 17 18  1  0  0  0
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 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 63  1  0  0  0
 21 24  1  0  0  0
 21 22  1  0  0  0
 21 64  1  0  0  0
 22 23  1  0  0  0
 22 65  1  0  0  0
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 23 67  1  0  0  0
 24 25  1  0  0  0
 24 68  1  0  0  0
 24 69  1  0  0  0
 25 26  1  0  0  0
 26 29  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 70  1  0  0  0
 29 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3621956

>  <PubChem CID>
58787991

>  <Formula>
C21H42NO6P

>  <Molecular Weight>
435.542000

>  <IUPAC Name>
[(2R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCCC=CCCCCCCCC(=O)NC(CO)COP(=O)(O)O

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

>  <InChI Std. ID>
InChI=1S/C21H42NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)22-20(18-23)19-28-29(25,26)27/h9-10,20,23H,2-8,11-19H2,1H3,(H,22,24)(H2,25,26,27)/b10-9-/t20-/m1/s1

>  <InChI Key>
OTPODXRPJGBQEK-GDCKJWNLSA-N

