
 CHEMBL3577137

 80 79  0  0  0  0  0  0  0  0999 V2000
   12.4715   -4.3683    2.6025 C   0  0  0  0  0
   11.4175   -3.4470    2.0099 C   0  0  0  0  0
   11.7702   -1.9765    2.2309 C   0  0  0  0  0
   10.7053   -1.0554    1.6341 C   0  0  0  0  0
   11.0705    0.4165    1.8287 C   0  0  0  0  0
   10.0178    1.3366    1.2087 C   0  0  0  0  0
   10.4011    2.8070    1.3783 C   0  0  0  0  0
    9.3857    3.7306    0.7038 C   0  0  0  0  0
    9.7957    5.1673    0.8524 C   0  0  0  0  0
   10.2610    5.9172   -0.1586 C   0  0  0  0  0
   10.7061    7.3424   -0.0043 C   0  0  0  0  0
   12.2244    7.4563   -0.1546 C   0  0  0  0  0
   12.6910    8.9021    0.0133 C   0  0  0  0  0
   14.2132    9.0134   -0.0900 C   0  0  0  0  0
   14.6687   10.4606    0.0940 C   0  0  0  0  0
   16.1891   10.5913    0.0055 C   0  0  0  0  0
   16.6185   12.0378    0.2099 C   0  0  0  0  0
   18.1147   12.1796    0.1256 C   0  0  0  0  0
   18.8608   12.1723    1.0948 O   0  0  0  0  0
   18.5040   12.3214   -1.1718 O   0  0  0  0  0
   19.9047   12.5670   -1.3757 C   0  0  0  0  0
   20.1726   14.0617   -1.2756 C   0  0  0  0  0
   21.6357   14.3986   -1.5023 C   0  0  0  0  0
   21.7833   15.8057   -1.4027 O   0  0  0  0  0
   23.2533   16.4019   -1.6333 P   0  0  0  0  0
   24.3792   15.6128   -1.0554 O   0  0  0  0  0
   23.2914   16.5596   -3.2267 O   0  0  0  0  0
   23.1442   17.9286   -1.1577 O   0  0  0  0  0
   24.3600   18.6530   -1.0328 C   0  0  0  0  0
   24.0888   20.0120   -0.3834 C   0  0  0  0  0
   23.7980   19.7983    1.1053 C   0  0  0  0  0
   22.7230   19.5092    1.6043 O   0  0  0  0  0
   24.8935   19.9285    1.8895 O   0  0  0  0  0
   25.2475   20.9269   -0.5631 N   0  0  0  0  0
   12.2026   -5.4144    2.4259 H   0  0  0  0  0
   12.5607   -4.2180    3.6831 H   0  0  0  0  0
   13.4509   -4.1879    2.1481 H   0  0  0  0  0
   10.4462   -3.6701    2.4665 H   0  0  0  0  0
   11.3258   -3.6500    0.9365 H   0  0  0  0  0
   12.7429   -1.7600    1.7724 H   0  0  0  0  0
   11.8682   -1.7778    3.3051 H   0  0  0  0  0
    9.7361   -1.2591    2.1053 H   0  0  0  0  0
   10.5954   -1.2673    0.5635 H   0  0  0  0  0
   12.0467    0.6150    1.3693 H   0  0  0  0  0
   11.1669    0.6349    2.8992 H   0  0  0  0  0
    9.0435    1.1536    1.6778 H   0  0  0  0  0
    9.9125    1.1053    0.1418 H   0  0  0  0  0
   11.3958    2.9759    0.9459 H   0  0  0  0  0
   10.4725    3.0468    2.4468 H   0  0  0  0  0
    8.3953    3.5981    1.1552 H   0  0  0  0  0
    9.2886    3.4650   -0.3560 H   0  0  0  0  0
    9.7183    5.5929    1.8510 H   0  0  0  0  0
   10.3475    5.4875   -1.1547 H   0  0  0  0  0
   10.3994    7.7397    0.9710 H   0  0  0  0  0
   10.2048    7.9512   -0.7660 H   0  0  0  0  0
   12.5318    7.0836   -1.1399 H   0  0  0  0  0
   12.7178    6.8241    0.5949 H   0  0  0  0  0
   12.3620    9.2829    0.9880 H   0  0  0  0  0
   12.2224    9.5302   -0.7541 H   0  0  0  0  0
   14.5456    8.6421   -1.0669 H   0  0  0  0  0
   14.6813    8.3807    0.6739 H   0  0  0  0  0
   14.3260   10.8306    1.0682 H   0  0  0  0  0
   14.2020   11.0914   -0.6725 H   0  0  0  0  0
   16.5378   10.2321   -0.9705 H   0  0  0  0  0
   16.6642    9.9545    0.7621 H   0  0  0  0  0
   16.3011   12.4043    1.1932 H   0  0  0  0  0
   16.1563   12.7010   -0.5306 H   0  0  0  0  0
   20.1483   12.2067   -2.3810 H   0  0  0  0  0
   20.5162   11.9910   -0.6712 H   0  0  0  0  0
   19.8535   14.4429   -0.2973 H   0  0  0  0  0
   19.5463   14.6016   -1.9975 H   0  0  0  0  0
   21.9612   14.0708   -2.4951 H   0  0  0  0  0
   22.2610   13.9149   -0.7446 H   0  0  0  0  0
   22.5347   17.0875   -3.5373 H   0  0  0  0  0
   24.7725   18.7858   -2.0395 H   0  0  0  0  0
   25.0758   18.0733   -0.4386 H   0  0  0  0  0
   23.2064   20.4883   -0.8252 H   0  0  0  0  0
   24.5572   19.7264    2.7892 H   0  0  0  0  0
   26.0058   20.5716    0.0289 H   0  0  0  0  0
   25.0092   21.8264   -0.1421 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
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  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
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  5 45  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
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  7  8  1  0  0  0
  7 48  1  0  0  0
  7 49  1  0  0  0
  8  9  1  0  0  0
  8 50  1  0  0  0
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  9 10  2  0  0  0
  9 52  1  0  0  0
 10 11  1  0  0  0
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 15 16  1  0  0  0
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 24 25  1  0  0  0
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 34 80  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3577137

>  <PubChem CID>
71495077

>  <Formula>
C24H46NO8P

>  <Molecular Weight>
507.605000

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

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

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

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

>  <InChI Std. ID>
InChI=1S/C24H46NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(26)31-19-17-20-32-34(29,30)33-21-22(25)24(27)28/h9-10,22H,2-8,11-21,25H2,1H3,(H,27,28)(H,29,30)/b10-9-/t22-/m0/s1

>  <InChI Key>
MNVYCWBZLPRJPH-DYYZXQNHSA-N

