
 CHEMBL3577161

 84 83  0  0  0  0  0  0  0  0999 V2000
   10.9360   -3.9363    2.7882 C   0  0  0  0  0
    9.9824   -2.9296    2.1649 C   0  0  0  0  0
   10.4511   -1.4941    2.4003 C   0  0  0  0  0
    9.4879   -0.4854    1.7723 C   0  0  0  0  0
    9.9690    0.9500    1.9870 C   0  0  0  0  0
    9.0192    1.9586    1.3386 C   0  0  0  0  0
    9.5254    3.3900    1.5213 C   0  0  0  0  0
    8.6137    4.3992    0.8215 C   0  0  0  0  0
    9.1609    5.7919    0.9529 C   0  0  0  0  0
    9.7284    6.4608   -0.0627 C   0  0  0  0  0
   10.3149    7.8377    0.0548 C   0  0  0  0  0
   11.8417    7.7785   -0.0146 C   0  0  0  0  0
   12.4592    9.1765   -0.0611 C   0  0  0  0  0
   13.9871    9.1008   -0.0714 C   0  0  0  0  0
   14.6144   10.4776   -0.2907 C   0  0  0  0  0
   16.1412   10.3993   -0.2726 C   0  0  0  0  0
   16.7701   11.7411   -0.6347 C   0  0  0  0  0
   18.2763   11.6555   -0.6147 C   0  0  0  0  0
   18.9327   11.0796    0.2419 O   0  0  0  0  0
   18.8051   12.3618   -1.6536 O   0  0  0  0  0
   20.2358   12.3372   -1.7605 C   0  0  0  0  0
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   20.4894   13.9434    0.2165 C   0  0  0  0  0
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   21.2051   17.8774    3.3726 C   0  0  0  0  0
   22.0907   17.4691    4.5492 C   0  0  0  0  0
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   19.2497   20.3212    2.4707 O   0  0  0  0  0
   21.3284   20.2916    4.1259 N   0  0  0  0  0
   22.3099   13.4959   -1.3379 O   0  0  0  0  0
   10.5839   -4.9560    2.6039 H   0  0  0  0  0
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    8.9821   -3.0697    2.5907 H   0  0  0  0  0
    9.9074   -3.1247    1.0887 H   0  0  0  0  0
   11.4527   -1.3610    1.9736 H   0  0  0  0  0
   10.5311   -1.3042    3.4776 H   0  0  0  0  0
    8.4895   -0.6080    2.2092 H   0  0  0  0  0
    9.3976   -0.6851    0.6976 H   0  0  0  0  0
   10.9732    1.0662    1.5610 H   0  0  0  0  0
   10.0480    1.1565    3.0613 H   0  0  0  0  0
    8.0193    1.8619    1.7786 H   0  0  0  0  0
    8.9255    1.7364    0.2686 H   0  0  0  0  0
   10.5424    3.4695    1.1158 H   0  0  0  0  0
    9.5890    3.6242    2.5914 H   0  0  0  0  0
    7.6095    4.3706    1.2605 H   0  0  0  0  0
    8.5033    4.1283   -0.2358 H   0  0  0  0  0
    9.0988    6.2504    1.9376 H   0  0  0  0  0
    9.7982    5.9917   -1.0425 H   0  0  0  0  0
   10.0048    8.3172    0.9911 H   0  0  0  0  0
    9.9207    8.4530   -0.7626 H   0  0  0  0  0
   12.1544    7.2174   -0.9047 H   0  0  0  0  0
   12.2273    7.2338    0.8569 H   0  0  0  0  0
   12.1270    9.7619    0.8046 H   0  0  0  0  0
   12.1074    9.6977   -0.9597 H   0  0  0  0  0
   14.3175    8.4225   -0.8677 H   0  0  0  0  0
   14.3384    8.6784    0.8780 H   0  0  0  0  0
   14.2731   11.1711    0.4875 H   0  0  0  0  0
   14.2767   10.8797   -1.2537 H   0  0  0  0  0
   16.4856    9.6346   -0.9802 H   0  0  0  0  0
   16.4790   10.0807    0.7214 H   0  0  0  0  0
   16.4664   12.5262    0.0658 H   0  0  0  0  0
   16.4398   12.0358   -1.6376 H   0  0  0  0  0
   20.4763   12.2322   -2.8253 H   0  0  0  0  0
   20.6742   11.4503   -1.2847 H   0  0  0  0  0
   20.5913   14.4655   -1.8638 H   0  0  0  0  0
   20.8417   13.1568    0.8922 H   0  0  0  0  0
   19.4045   14.0459    0.3127 H   0  0  0  0  0
   22.8883   14.8629    2.4595 H   0  0  0  0  0
   20.1535   17.7127    3.6359 H   0  0  0  0  0
   23.1506   17.5751    4.2949 H   0  0  0  0  0
   21.9313   16.4170    4.8056 H   0  0  0  0  0
   21.8798   18.0584    5.4460 H   0  0  0  0  0
   22.3825   19.4954    2.4910 H   0  0  0  0  0
   18.6584   20.4624    1.7007 H   0  0  0  0  0
   20.3475   20.3175    4.4246 H   0  0  0  0  0
   21.5062   21.2365    3.7817 H   0  0  0  0  0
   22.6082   12.8688   -0.6566 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
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  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3577161

>  <PubChem CID>
101780959

>  <Formula>
C25H48NO9P

>  <Molecular Weight>
537.631000

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

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
10

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

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

>  <InChI Std. ID>
InChI=1S/C25H48NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(28)33-19-22(27)20-34-36(31,32)35-21(2)24(26)25(29)30/h10-11,21-22,24,27H,3-9,12-20,26H2,1-2H3,(H,29,30)(H,31,32)/b11-10-/t21-,22-,24+/m1/s1

>  <InChI Key>
TUOGAVKNETYDTH-QIGMQCQMSA-N

