
 CHEMBL3577150

 76 75  0  0  0  0  0  0  0  0999 V2000
    0.9229   -0.3243   -0.0123 C   0  0  0  0  0
    2.4410   -0.2716    0.0489 C   0  0  0  0  0
    2.9554    1.1662   -0.0165 C   0  0  0  0  0
    4.4835    1.2109    0.0318 C   0  0  0  0  0
    5.0005    2.6496   -0.0033 C   0  0  0  0  0
    6.5293    2.6911    0.0262 C   0  0  0  0  0
    7.0449    4.1304    0.0164 C   0  0  0  0  0
    8.5739    4.1772    0.0221 C   0  0  0  0  0
    9.0783    5.6202    0.0391 C   0  0  0  0  0
   10.6064    5.6847    0.0159 C   0  0  0  0  0
   11.0897    7.1343    0.0665 C   0  0  0  0  0
   12.6151    7.2271    0.0093 C   0  0  0  0  0
   13.0721    8.6836    0.0982 C   0  0  0  0  0
   14.5918    8.8099    0.0006 C   0  0  0  0  0
   15.0215   10.2652    0.1285 C   0  0  0  0  0
   16.5132   10.4021   -0.0218 C   0  0  0  0  0
   17.3082   10.3085    0.9023 O   0  0  0  0  0
   16.8366   10.6343   -1.3244 O   0  0  0  0  0
   18.2305   10.8584   -1.5884 C   0  0  0  0  0
   18.5534   12.3318   -1.3862 C   0  0  0  0  0
   20.0089   12.6430   -1.6864 C   0  0  0  0  0
   20.2172   14.0295   -1.4732 O   0  0  0  0  0
   21.6873   14.5967   -1.7681 P   0  0  0  0  0
   22.8217   13.7032   -1.3936 O   0  0  0  0  0
   21.5921   14.9435   -3.3287 O   0  0  0  0  0
   21.6911   16.0575   -1.1090 O   0  0  0  0  0
   22.9479   16.7093   -0.9906 C   0  0  0  0  0
   22.8030   17.9586   -0.1188 C   0  0  0  0  0
   22.6103   17.5243    1.3376 C   0  0  0  0  0
   21.5600   17.2113    1.8736 O   0  0  0  0  0
   23.7672   17.4733    2.0387 O   0  0  0  0  0
   23.9957   18.8374   -0.2487 N   0  0  0  0  0
    0.5773   -1.3611    0.0467 H   0  0  0  0  0
    0.5533    0.1042   -0.9494 H   0  0  0  0  0
    0.4768    0.2305    0.8192 H   0  0  0  0  0
    2.8549   -0.8541   -0.7824 H   0  0  0  0  0
    2.7798   -0.7454    0.9776 H   0  0  0  0  0
    2.5431    1.7420    0.8211 H   0  0  0  0  0
    2.6033    1.6420   -0.9399 H   0  0  0  0  0
    4.8935    0.6517   -0.8180 H   0  0  0  0  0
    4.8373    0.7171    0.9450 H   0  0  0  0  0
    4.6005    3.2041    0.8544 H   0  0  0  0  0
    4.6373    3.1498   -0.9094 H   0  0  0  0  0
    6.9279    2.1510   -0.8411 H   0  0  0  0  0
    6.8946    2.1772    0.9237 H   0  0  0  0  0
    6.6573    4.6641    0.8928 H   0  0  0  0  0
    6.6661    4.6507   -0.8719 H   0  0  0  0  0
    8.9609    3.6608   -0.8648 H   0  0  0  0  0
    8.9566    3.6439    0.9007 H   0  0  0  0  0
    8.7029    6.1275    0.9363 H   0  0  0  0  0
    8.6772    6.1596   -0.8277 H   0  0  0  0  0
   10.9817    5.2005   -0.8937 H   0  0  0  0  0
   11.0136    5.1310    0.8705 H   0  0  0  0  0
   10.7276    7.6071    0.9877 H   0  0  0  0  0
   10.6592    7.6939   -0.7731 H   0  0  0  0  0
   12.9764    6.7813   -0.9252 H   0  0  0  0  0
   13.0532    6.6527    0.8344 H   0  0  0  0  0
   12.7282    9.1162    1.0458 H   0  0  0  0  0
   12.6065    9.2638   -0.7080 H   0  0  0  0  0
   14.9380    8.4012   -0.9568 H   0  0  0  0  0
   15.0695    8.2133    0.7876 H   0  0  0  0  0
   14.7421   10.6742    1.1066 H   0  0  0  0  0
   14.5267   10.8944   -0.6209 H   0  0  0  0  0
   18.4059   10.5739   -2.6315 H   0  0  0  0  0
   18.8612   10.2103   -0.9685 H   0  0  0  0  0
   18.3134   12.6388   -0.3603 H   0  0  0  0  0
   17.8993   12.9475   -2.0170 H   0  0  0  0  0
   20.2530   12.3966   -2.7251 H   0  0  0  0  0
   20.6661   12.0731   -1.0213 H   0  0  0  0  0
   20.8335   15.5279   -3.5042 H   0  0  0  0  0
   23.2766   16.9823   -1.9998 H   0  0  0  0  0
   23.6842   16.0203   -0.5612 H   0  0  0  0  0
   21.9188   18.5376   -0.4080 H   0  0  0  0  0
   23.4872   17.1448    2.9204 H   0  0  0  0  0
   24.7741   18.3583    0.2163 H   0  0  0  0  0
   23.8412   19.6680    0.3252 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  7 47  1  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  8 49  1  0  0  0
  9 10  1  0  0  0
  9 50  1  0  0  0
  9 51  1  0  0  0
 10 11  1  0  0  0
 10 52  1  0  0  0
 10 53  1  0  0  0
 11 12  1  0  0  0
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 12 13  1  0  0  0
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 13 14  1  0  0  0
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 14 15  1  0  0  0
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 15 16  1  0  0  0
 15 62  1  0  0  0
 15 63  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 64  1  0  0  0
 19 65  1  0  0  0
 20 21  1  0  0  0
 20 66  1  0  0  0
 20 67  1  0  0  0
 21 22  1  0  0  0
 21 68  1  0  0  0
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 22 23  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
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 26 27  1  0  0  0
 27 28  1  0  0  0
 27 71  1  0  0  0
 27 72  1  0  0  0
 28 32  1  0  0  0
 28 29  1  0  0  0
 28 73  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 74  1  0  0  0
 32 75  1  0  0  0
 32 76  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3577150

>  <PubChem CID>
122177498

>  <Formula>
C22H44NO8P

>  <Molecular Weight>
481.567000

>  <IUPAC Name>
(2S)-2-amino-3-[3-hexadecanoyloxypropoxy(hydroxy)phosphoryl]oxypropanoic acid

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCCCCCCCCCCCCC(=O)OCCCOP(=O)(O)OCC(C(=O)O)N

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCC(=O)OCCCOP(=O)(O)OC[C@@H](C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C22H44NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21(24)29-17-15-18-30-32(27,28)31-19-20(23)22(25)26/h20H,2-19,23H2,1H3,(H,25,26)(H,27,28)/t20-/m0/s1

>  <InChI Key>
SIUKGQNAMYOCLM-FQEVSTJZSA-N

