
 CHEMBL3577174

 94 94  0  0  0  0  0  0  0  0999 V2000
    7.6939   11.4313   16.6367 C   0  0  0  0  0
    7.7838   11.9016   15.1939 C   0  0  0  0  0
    9.0736   11.4238   14.5269 C   0  0  0  0  0
    9.1600   11.9085   13.0790 C   0  0  0  0  0
   10.4347   11.4096   12.3964 C   0  0  0  0  0
   10.5134   11.8998   10.9498 C   0  0  0  0  0
   11.7690   11.3790   10.2488 C   0  0  0  0  0
   11.8290   11.8581    8.7976 C   0  0  0  0  0
   13.0609   11.3085    8.0768 C   0  0  0  0  0
   13.0880   11.7533    6.6137 C   0  0  0  0  0
   14.2965   11.1757    5.8753 C   0  0  0  0  0
   14.2792   11.5695    4.3977 C   0  0  0  0  0
   15.4808   10.9911    3.6489 C   0  0  0  0  0
   15.4183   11.3347    2.1620 C   0  0  0  0  0
   16.6418   10.8184    1.4087 C   0  0  0  0  0
   16.4708   11.0362    0.0000 O   0  0  0  0  0
   17.2664   12.0581   -0.4461 C   0  0  0  0  0
   16.7565   13.3574   -0.4246 C   0  0  0  0  0
   17.5270   14.4153   -0.9023 C   0  0  0  0  0
   18.7972   14.1696   -1.4186 C   0  0  0  0  0
   19.2925   12.8647   -1.4700 C   0  0  0  0  0
   18.5295   11.7885   -0.9905 C   0  0  0  0  0
   19.0633   10.3825   -1.1190 C   0  0  0  0  0
   18.4119    9.6408   -2.2803 C   0  0  0  0  0
   19.1074    8.3288   -2.5218 C   0  0  0  0  0
   20.3103    8.2108   -2.7140 O   0  0  0  0  0
   18.2092    7.3083   -2.5646 O   0  0  0  0  0
   18.7414    5.9966   -2.8169 C   0  0  0  0  0
   18.5721    5.5962   -4.2842 C   0  0  0  0  0
   19.3881    6.4704   -5.2382 C   0  0  0  0  0
   19.1456    6.0228   -6.5685 O   0  0  0  0  0
   19.6632    6.9667   -7.7574 P   0  0  0  0  0
   19.4064    8.4273   -7.5861 O   0  0  0  0  0
   21.2272    6.6366   -7.8352 O   0  0  0  0  0
   19.0770    6.3076   -9.0935 O   0  0  0  0  0
   19.2998    7.0080  -10.3092 C   0  0  0  0  0
   18.4932    6.3657  -11.4390 C   0  0  0  0  0
   17.0085    6.6802  -11.2276 C   0  0  0  0  0
   16.2245    6.0728  -10.5172 O   0  0  0  0  0
   16.5928    7.7783  -11.9031 O   0  0  0  0  0
   18.9473    6.8700  -12.7638 N   0  0  0  0  0
   18.9742    4.2300   -4.4474 O   0  0  0  0  0
    6.7599   11.7773   17.0903 H   0  0  0  0  0
    8.5257   11.8246   17.2298 H   0  0  0  0  0
    7.7157   10.3384   16.6956 H   0  0  0  0  0
    7.7342   12.9964   15.1687 H   0  0  0  0  0
    6.9168   11.5248   14.6388 H   0  0  0  0  0
    9.1154   10.3281   14.5518 H   0  0  0  0  0
    9.9390   11.7934   15.0903 H   0  0  0  0  0
    9.1362   13.0048   13.0572 H   0  0  0  0  0
    8.2841   11.5553   12.5211 H   0  0  0  0  0
   10.4555   10.3131   12.4150 H   0  0  0  0  0
   11.3129   11.7598   12.9521 H   0  0  0  0  0
   10.5110   12.9964   10.9328 H   0  0  0  0  0
    9.6237   11.5665   10.4016 H   0  0  0  0  0
   11.7745   10.2824   10.2741 H   0  0  0  0  0
   12.6616   11.7199   10.7871 H   0  0  0  0  0
   11.8464   12.9545    8.7721 H   0  0  0  0  0
   10.9228   11.5373    8.2693 H   0  0  0  0  0
   13.0559   10.2129    8.1262 H   0  0  0  0  0
   13.9702   11.6518    8.5847 H   0  0  0  0  0
   13.1144   12.8486    6.5619 H   0  0  0  0  0
   12.1658   11.4289    6.1163 H   0  0  0  0  0
   14.2922   10.0824    5.9618 H   0  0  0  0  0
   15.2208   11.5344    6.3440 H   0  0  0  0  0
   14.2833   12.6628    4.3082 H   0  0  0  0  0
   13.3514   11.2114    3.9349 H   0  0  0  0  0
   15.5038    9.9015    3.7713 H   0  0  0  0  0
   16.4075   11.3859    4.0825 H   0  0  0  0  0
   15.3409   12.4206    2.0362 H   0  0  0  0  0
   14.5095   10.9142    1.7137 H   0  0  0  0  0
   16.7311    9.7350    1.5493 H   0  0  0  0  0
   17.5638   11.2706    1.7988 H   0  0  0  0  0
   15.7564   13.5459   -0.0461 H   0  0  0  0  0
   17.1331   15.4278   -0.8815 H   0  0  0  0  0
   19.3980   14.9927   -1.7974 H   0  0  0  0  0
   20.2771   12.6919   -1.8999 H   0  0  0  0  0
   18.9063    9.8358   -0.1809 H   0  0  0  0  0
   20.1527   10.4171   -1.2494 H   0  0  0  0  0
   18.4639   10.2171   -3.2115 H   0  0  0  0  0
   17.3501    9.4641   -2.0732 H   0  0  0  0  0
   18.1787    5.2983   -2.1861 H   0  0  0  0  0
   19.7854    5.9007   -2.4943 H   0  0  0  0  0
   17.5138    5.6560   -4.5641 H   0  0  0  0  0
   20.4601    6.3720   -5.0387 H   0  0  0  0  0
   19.0918    7.5191   -5.1537 H   0  0  0  0  0
   21.7507    7.3038   -7.3558 H   0  0  0  0  0
   20.3717    6.9589  -10.5310 H   0  0  0  0  0
   19.0216    8.0607  -10.1829 H   0  0  0  0  0
   18.6039    5.2758  -11.4302 H   0  0  0  0  0
   15.6505    7.8629  -11.6423 H   0  0  0  0  0
   18.4241    6.3737  -13.4868 H   0  0  0  0  0
   18.6213    7.8389  -12.8436 H   0  0  0  0  0
   18.9581    4.0629   -5.4104 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
  2 46  1  0  0  0
  2 47  1  0  0  0
  3  4  1  0  0  0
  3 48  1  0  0  0
  3 49  1  0  0  0
  4  5  1  0  0  0
  4 50  1  0  0  0
  4 51  1  0  0  0
  5  6  1  0  0  0
  5 52  1  0  0  0
  5 53  1  0  0  0
  6  7  1  0  0  0
  6 54  1  0  0  0
  6 55  1  0  0  0
  7  8  1  0  0  0
  7 56  1  0  0  0
  7 57  1  0  0  0
  8  9  1  0  0  0
  8 58  1  0  0  0
  8 59  1  0  0  0
  9 10  1  0  0  0
  9 60  1  0  0  0
  9 61  1  0  0  0
 10 11  1  0  0  0
 10 62  1  0  0  0
 10 63  1  0  0  0
 11 12  1  0  0  0
 11 64  1  0  0  0
 11 65  1  0  0  0
 12 13  1  0  0  0
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 14 71  1  0  0  0
 15 16  1  0  0  0
 15 72  1  0  0  0
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 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
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 20 21  1  0  0  0
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 22 23  1  0  0  0
 23 24  1  0  0  0
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 24 25  1  0  0  0
 24 80  1  0  0  0
 24 81  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 82  1  0  0  0
 28 83  1  0  0  0
 29 42  1  0  0  0
 29 30  1  0  0  0
 29 84  1  0  0  0
 30 31  1  0  0  0
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 30 86  1  0  0  0
 31 32  1  0  0  0
 32 35  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 87  1  0  0  0
 35 36  1  0  0  0
 36 37  1  0  0  0
 36 88  1  0  0  0
 36 89  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 37 90  1  0  0  0
 38 40  1  0  0  0
 38 39  2  0  0  0
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 41 92  1  0  0  0
 41 93  1  0  0  0
 42 94  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3577174

>  <PubChem CID>
122177520

>  <Formula>
C30H52NO10P

>  <Molecular Weight>
617.717000

>  <IUPAC Name>
(2S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-3-[3-(2-pentadecoxyphenyl)propanoyloxy]propoxy]phosphoryl]oxypropanoic acid

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCCCCCCCCCCCCCCOC1=CC=CC=C1CCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCOC1=CC=CC=C1CCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)O

>  <InChI Std. ID>
InChI=1S/C30H52NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21-38-28-18-15-14-17-25(28)19-20-29(33)39-22-26(32)23-40-42(36,37)41-24-27(31)30(34)35/h14-15,17-18,26-27,32H,2-13,16,19-24,31H2,1H3,(H,34,35)(H,36,37)/t26-,27+/m1/s1

>  <InChI Key>
QFYAJDRMEAIBSH-SXOMAYOGSA-N

