
 CHEMBL3577157

 81 80  0  0  0  0  0  0  0  0999 V2000
   12.7627   -4.3680    2.1047 C   0  0  0  0  0
   11.6570   -3.4461    1.6164 C   0  0  0  0  0
   12.0053   -1.9773    1.8555 C   0  0  0  0  0
   10.8865   -1.0558    1.3673 C   0  0  0  0  0
   11.2442    0.4151    1.5822 C   0  0  0  0  0
   10.1346    1.3376    1.0743 C   0  0  0  0  0
   10.5087    2.8072    1.2678 C   0  0  0  0  0
    9.4349    3.7391    0.7032 C   0  0  0  0  0
    9.8453    5.1743    0.8661 C   0  0  0  0  0
   10.2571    5.9483   -0.1498 C   0  0  0  0  0
   10.7274    7.3645    0.0147 C   0  0  0  0  0
   12.2473    7.4398   -0.1364 C   0  0  0  0  0
   12.7584    8.8741   -0.0030 C   0  0  0  0  0
   14.2855    8.9163   -0.0720 C   0  0  0  0  0
   14.8107   10.3485    0.0197 C   0  0  0  0  0
   16.3393   10.3760    0.0009 C   0  0  0  0  0
   16.8684   11.8065    0.0488 C   0  0  0  0  0
   18.3914   11.8407    0.0580 C   0  0  0  0  0
   18.8043   13.2057    0.0604 O   0  0  0  0  0
   20.2242   13.3297    0.0881 C   0  0  0  0  0
   20.5707   14.8089    0.0391 C   0  0  0  0  0
   22.0722   15.0326    0.0456 C   0  0  0  0  0
   22.3230   16.4272   -0.0084 O   0  0  0  0  0
   23.8548   16.8749   -0.1610 P   0  0  0  0  0
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   24.0539   16.8078   -1.7487 O   0  0  0  0  0
   23.8429   18.4555    0.1024 O   0  0  0  0  0
   25.1055   19.0931    0.2366 C   0  0  0  0  0
   24.9112   20.5346    0.7112 C   0  0  0  0  0
   24.4962   20.5173    2.1858 C   0  0  0  0  0
   23.3673   20.3752    2.6257 O   0  0  0  0  0
   25.5405   20.6467    3.0376 O   0  0  0  0  0
   26.1588   21.3238    0.5285 N   0  0  0  0  0
   12.4962   -5.4125    1.9150 H   0  0  0  0  0
   12.9259   -4.2489    3.1805 H   0  0  0  0  0
   13.7051   -4.1587    1.5885 H   0  0  0  0  0
   10.7240   -3.6972    2.1343 H   0  0  0  0  0
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   12.9383   -1.7322    1.3333 H   0  0  0  0  0
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    9.9575   -1.2899    1.9011 H   0  0  0  0  0
   10.7017   -1.2362    0.3013 H   0  0  0  0  0
   12.1799    0.6443    1.0575 H   0  0  0  0  0
   11.4185    0.6008    2.6490 H   0  0  0  0  0
    9.2006    1.1220    1.6069 H   0  0  0  0  0
    9.9543    1.1412    0.0104 H   0  0  0  0  0
   11.4668    3.0065    0.7703 H   0  0  0  0  0
   10.6557    3.0110    2.3361 H   0  0  0  0  0
    8.4833    3.5815    1.2243 H   0  0  0  0  0
    9.2593    3.5062   -0.3542 H   0  0  0  0  0
    9.8258    5.5739    1.8781 H   0  0  0  0  0
   10.2914    5.5419   -1.1589 H   0  0  0  0  0
   10.4310    7.7606    0.9936 H   0  0  0  0  0
   10.2380    7.9890   -0.7419 H   0  0  0  0  0
   12.5466    7.0362   -1.1122 H   0  0  0  0  0
   12.7226    6.8107    0.6275 H   0  0  0  0  0
   12.4231    9.3003    0.9502 H   0  0  0  0  0
   12.3324    9.4915   -0.8030 H   0  0  0  0  0
   14.6253    8.4613   -1.0104 H   0  0  0  0  0
   14.7044    8.3180    0.7465 H   0  0  0  0  0
   14.4468   10.8179    0.9417 H   0  0  0  0  0
   14.4197   10.9364   -0.8196 H   0  0  0  0  0
   16.7061    9.8801   -0.9060 H   0  0  0  0  0
   16.7267    9.8108    0.8574 H   0  0  0  0  0
   16.4891   12.3240    0.9389 H   0  0  0  0  0
   16.4966   12.3770   -0.8115 H   0  0  0  0  0
   18.7886   11.3413   -0.8331 H   0  0  0  0  0
   18.7772   11.3379    0.9523 H   0  0  0  0  0
   20.6549   12.8106   -0.7759 H   0  0  0  0  0
   20.6124   12.8770    1.0077 H   0  0  0  0  0
   20.1071   15.3330    0.8848 H   0  0  0  0  0
   20.1252   15.2710   -0.8512 H   0  0  0  0  0
   22.5377   14.5465   -0.8185 H   0  0  0  0  0
   22.5156   14.6261    0.9608 H   0  0  0  0  0
   23.3669   17.3280   -2.2022 H   0  0  0  0  0
   25.5922   19.0757   -0.7453 H   0  0  0  0  0
   25.7300   18.5327    0.9419 H   0  0  0  0  0
   24.1099   21.0277    0.1495 H   0  0  0  0  0
   25.1235   20.5768    3.9233 H   0  0  0  0  0
   26.8373   20.9774    1.2149 H   0  0  0  0  0
   25.9742   22.2825    0.8283 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
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  1 36  1  0  0  0
  2  3  1  0  0  0
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  3  4  1  0  0  0
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  4  5  1  0  0  0
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  6  7  1  0  0  0
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  7  8  1  0  0  0
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  8 50  1  0  0  0
  9 10  2  0  0  0
  9 51  1  0  0  0
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 33 81  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3577157

>  <PubChem CID>
122177505

>  <Formula>
C24H48NO7P

>  <Molecular Weight>
493.622000

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

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C24H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-30-20-18-21-31-33(28,29)32-22-23(25)24(26)27/h9-10,23H,2-8,11-22,25H2,1H3,(H,26,27)(H,28,29)/b10-9-/t23-/m0/s1

>  <InChI Key>
IBQCLMOWIXCFEY-AXKWSIDASA-N

