
 CHEMBL3814941

 86 86  0  0  0  0  0  0  0  0999 V2000
   14.8934   -4.2496    1.9139 C   0  0  0  0  0
   13.6474   -3.5242    1.4319 C   0  0  0  0  0
   13.7783   -2.0110    1.6030 C   0  0  0  0  0
   12.5202   -1.2859    1.1215 C   0  0  0  0  0
   12.6606    0.2290    1.2706 C   0  0  0  0  0
   11.4114    0.9577    0.7718 C   0  0  0  0  0
   11.5751    2.4736    0.8888 C   0  0  0  0  0
   10.3589    3.2176    0.3330 C   0  0  0  0  0
   10.5783    4.7023    0.3947 C   0  0  0  0  0
   10.8584    5.4537   -0.6816 C   0  0  0  0  0
   11.1624    6.9229   -0.6247 C   0  0  0  0  0
   12.6714    7.1463   -0.7281 C   0  0  0  0  0
   13.0352    8.6308   -0.7807 C   0  0  0  0  0
   14.5519    8.8093   -0.7024 C   0  0  0  0  0
   14.9700   10.2698   -0.8709 C   0  0  0  0  0
   16.4622   10.4360   -0.5818 C   0  0  0  0  0
   16.9413   11.8601   -0.8492 C   0  0  0  0  0
   18.3270   12.0709   -0.2891 C   0  0  0  0  0
   18.7018   11.6382    0.7959 O   0  0  0  0  0
   19.0562   12.8776   -1.1022 O   0  0  0  0  0
   20.4128   13.1391   -0.7008 C   0  0  0  0  0
   20.6359   14.6335   -0.4551 C   0  0  0  0  0
   19.8628   15.1793    0.7766 C   0  0  0  0  0
   20.3546   16.5642    1.1005 C   0  0  0  0  0
   21.5074   17.0365    0.6030 C   0  0  0  0  0
   22.4077   16.2230   -0.2774 C   0  0  0  0  0
   22.0534   14.8372   -0.2947 O   0  0  0  0  0
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   18.9541   14.3514    3.0580 P   0  0  0  0  0
   18.4261   15.6823    3.4815 O   0  0  0  0  0
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   19.5564   13.4435    4.2356 O   0  0  0  0  0
   18.7662   13.3312    5.4119 C   0  0  0  0  0
   19.5148   12.5239    6.4731 C   0  0  0  0  0
   20.6243   13.3965    7.0664 C   0  0  0  0  0
   21.7563   13.5368    6.6342 O   0  0  0  0  0
   20.2355   14.0779    8.1705 O   0  0  0  0  0
   18.5856   12.0688    7.5441 N   0  0  0  0  0
   14.7797   -5.3293    1.7768 H   0  0  0  0  0
   15.0715   -4.0589    2.9769 H   0  0  0  0  0
   15.7767   -3.9271    1.3538 H   0  0  0  0  0
   12.7788   -3.8888    1.9926 H   0  0  0  0  0
   13.4768   -3.7654    0.3763 H   0  0  0  0  0
   14.6481   -1.6524    1.0390 H   0  0  0  0  0
   13.9579   -1.7734    2.6588 H   0  0  0  0  0
   11.6526   -1.6335    1.6956 H   0  0  0  0  0
   12.3334   -1.5355    0.0698 H   0  0  0  0  0
   13.5353    0.5718    0.7043 H   0  0  0  0  0
   12.8385    0.4816    2.3232 H   0  0  0  0  0
   10.5375    0.6352    1.3507 H   0  0  0  0  0
   11.2246    0.6885   -0.2750 H   0  0  0  0  0
   12.4762    2.7829    0.3435 H   0  0  0  0  0
   11.7300    2.7463    1.9407 H   0  0  0  0  0
    9.4623    2.9659    0.9116 H   0  0  0  0  0
   10.1689    2.8998   -0.6995 H   0  0  0  0  0
   10.5413    5.1603    1.3812 H   0  0  0  0  0
   10.9169    4.9877   -1.6633 H   0  0  0  0  0
   10.7838    7.3630    0.3056 H   0  0  0  0  0
   10.6422    7.4245   -1.4489 H   0  0  0  0  0
   13.0645    6.6492   -1.6247 H   0  0  0  0  0
   13.1649    6.6791    0.1344 H   0  0  0  0  0
   12.5619    9.1622    0.0534 H   0  0  0  0  0
   12.6504    9.0705   -1.7087 H   0  0  0  0  0
   15.0383    8.2042   -1.4774 H   0  0  0  0  0
   14.9052    8.4330    0.2658 H   0  0  0  0  0
   14.3951   10.9050   -0.1865 H   0  0  0  0  0
   14.7441   10.6013   -1.8912 H   0  0  0  0  0
   17.0465    9.7393   -1.1962 H   0  0  0  0  0
   16.6511   10.1605    0.4636 H   0  0  0  0  0
   16.2812   12.5981   -0.3810 H   0  0  0  0  0
   16.9468   12.0433   -1.9296 H   0  0  0  0  0
   21.0516   12.8165   -1.5314 H   0  0  0  0  0
   20.7365   12.5420    0.1601 H   0  0  0  0  0
   20.3084   15.1805   -1.3512 H   0  0  0  0  0
   18.7931   15.2061    0.5382 H   0  0  0  0  0
   19.7502   17.1823    1.7588 H   0  0  0  0  0
   21.8307   18.0435    0.8496 H   0  0  0  0  0
   22.3857   16.6101   -1.3019 H   0  0  0  0  0
   23.4379   16.2897    0.0856 H   0  0  0  0  0
   18.2459   12.5307    2.1600 H   0  0  0  0  0
   17.8335   12.8238    5.1402 H   0  0  0  0  0
   18.5185   14.3322    5.7825 H   0  0  0  0  0
   19.9886   11.6391    6.0336 H   0  0  0  0  0
   21.0294   14.6069    8.4016 H   0  0  0  0  0
   18.3161   12.9004    8.0802 H   0  0  0  0  0
   19.1200   11.5075    8.2093 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3814941

>  <PubChem CID>
78319745

>  <Formula>
C27H48NO9P

>  <Molecular Weight>
561.653000

>  <IUPAC Name>
(2S)-2-amino-3-[hydroxy-[[(2R,3S)-2-[[(Z)-octadec-9-enoyl]oxymethyl]-3,6-dihydro-2H-pyran-3-yl]oxy]phosphoryl]oxypropanoic acid

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCC1C(C=CCO1)OP(=O)(O)OCC(C(=O)O)N

>  <Isomeric SMILES>
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H]1[C@H](C=CCO1)OP(=O)(O)OC[C@@H](C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C27H48NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26(29)35-22-25-24(18-17-20-34-25)37-38(32,33)36-21-23(28)27(30)31/h9-10,17-18,23-25H,2-8,11-16,19-22,28H2,1H3,(H,30,31)(H,32,33)/b10-9-/t23-,24-,25+/m0/s1

>  <InChI Key>
NHDNXYONIBCYOG-AUMIFUJISA-N

