
 CHEMBL3577176

 94 94  0  0  0  0  0  0  0  0999 V2000
   21.9370    2.9045   16.5056 C   0  0  0  0  0
   21.1339    3.9326   15.7253 C   0  0  0  0  0
   21.3006    3.7478   14.2172 C   0  0  0  0  0
   20.4974    4.7913   13.4396 C   0  0  0  0  0
   20.6387    4.5937   11.9296 C   0  0  0  0  0
   19.8415    5.6463   11.1580 C   0  0  0  0  0
   19.9539    5.4358    9.6476 C   0  0  0  0  0
   19.1644    6.4981    8.8814 C   0  0  0  0  0
   19.2493    6.2738    7.3713 C   0  0  0  0  0
   18.4742    7.3482    6.6078 C   0  0  0  0  0
   18.5366    7.1117    5.0985 C   0  0  0  0  0
   17.7890    8.2057    4.3358 C   0  0  0  0  0
   17.8393    7.9654    2.8266 C   0  0  0  0  0
   17.1406    9.0901    2.0662 C   0  0  0  0  0
   17.1907    8.8636    0.5552 C   0  0  0  0  0
   16.5115    9.9188   -0.1373 O   0  0  0  0  0
   17.2515   11.0610   -0.2776 C   0  0  0  0  0
   16.6665   12.2474    0.1602 C   0  0  0  0  0
   17.3541   13.4557    0.0346 C   0  0  0  0  0
   18.6284   13.4865   -0.5458 C   0  0  0  0  0
   19.1917   12.2928   -1.0177 C   0  0  0  0  0
   18.5018   11.0850   -0.8917 C   0  0  0  0  0
   19.3620   14.7928   -0.7128 C   0  0  0  0  0
   19.0718   15.4186   -2.0694 C   0  0  0  0  0
   19.8807   16.6742   -2.2356 C   0  0  0  0  0
   19.7678   17.6692   -1.5313 O   0  0  0  0  0
   20.7395   16.5565   -3.2850 O   0  0  0  0  0
   21.5856   17.6873   -3.5388 C   0  0  0  0  0
   21.0689   18.5440   -4.7006 C   0  0  0  0  0
   19.6495   19.0763   -4.4699 C   0  0  0  0  0
   19.2210   19.7931   -5.6225 O   0  0  0  0  0
   17.7102   20.3269   -5.6089 P   0  0  0  0  0
   16.6856   19.3730   -5.0930 O   0  0  0  0  0
   17.8521   21.6837   -4.7700 O   0  0  0  0  0
   17.4581   20.8867   -7.0900 O   0  0  0  0  0
   16.1205   21.2456   -7.4123 C   0  0  0  0  0
   16.0502   21.7646   -8.8499 C   0  0  0  0  0
   16.1469   20.5760   -9.8109 C   0  0  0  0  0
   17.1675   20.0342  -10.2022 O   0  0  0  0  0
   14.9400   20.1070  -10.2066 O   0  0  0  0  0
   14.7886   22.5190   -9.0783 N   0  0  0  0  0
   21.9833   19.6299   -4.9145 O   0  0  0  0  0
   21.7967    3.0512   17.5811 H   0  0  0  0  0
   23.0059    2.9940   16.2871 H   0  0  0  0  0
   21.6190    1.8870   16.2571 H   0  0  0  0  0
   21.4583    4.9386   16.0160 H   0  0  0  0  0
   20.0754    3.8424   15.9960 H   0  0  0  0  0
   20.9708    2.7414   13.9320 H   0  0  0  0  0
   22.3616    3.8279   13.9511 H   0  0  0  0  0
   20.8408    5.7965   13.7127 H   0  0  0  0  0
   19.4392    4.7240   13.7199 H   0  0  0  0  0
   20.2868    3.5916   11.6560 H   0  0  0  0  0
   21.6967    4.6538   11.6468 H   0  0  0  0  0
   20.2074    6.6470   11.4184 H   0  0  0  0  0
   18.7870    5.6002   11.4563 H   0  0  0  0  0
   19.5786    4.4387    9.3871 H   0  0  0  0  0
   21.0081    5.4737    9.3472 H   0  0  0  0  0
   19.5537    7.4933    9.1285 H   0  0  0  0  0
   18.1141    6.4746    9.1965 H   0  0  0  0  0
   18.8473    5.2837    7.1240 H   0  0  0  0  0
   20.2996    6.2848    7.0556 H   0  0  0  0  0
   18.8889    8.3359    6.8435 H   0  0  0  0  0
   17.4274    7.3507    6.9353 H   0  0  0  0  0
   18.1014    6.1334    4.8612 H   0  0  0  0  0
   19.5837    7.0879    4.7727 H   0  0  0  0  0
   18.2331    9.1814    4.5682 H   0  0  0  0  0
   16.7439    8.2394    4.6671 H   0  0  0  0  0
   17.3626    7.0066    2.5899 H   0  0  0  0  0
   18.8841    7.8974    2.4998 H   0  0  0  0  0
   17.6098   10.0496    2.3152 H   0  0  0  0  0
   16.0942    9.1749    2.3848 H   0  0  0  0  0
   16.6543    7.9390    0.3122 H   0  0  0  0  0
   18.2188    8.7233    0.2038 H   0  0  0  0  0
   15.6768   12.2293    0.6083 H   0  0  0  0  0
   16.8858   14.3715    0.3886 H   0  0  0  0  0
   20.1675   12.2972   -1.4983 H   0  0  0  0  0
   18.9421   10.1793   -1.2961 H   0  0  0  0  0
   20.4401   14.6242   -0.5913 H   0  0  0  0  0
   19.0812   15.4806    0.0954 H   0  0  0  0  0
   18.0126   15.6781   -2.1807 H   0  0  0  0  0
   19.3091   14.7183   -2.8797 H   0  0  0  0  0
   22.5761   17.2946   -3.7983 H   0  0  0  0  0
   21.7479   18.2978   -2.6415 H   0  0  0  0  0
   21.0694   17.9468   -5.6198 H   0  0  0  0  0
   19.6267   19.7587   -3.6138 H   0  0  0  0  0
   18.9525   18.2515   -4.2971 H   0  0  0  0  0
   18.5123   22.2718   -5.1778 H   0  0  0  0  0
   15.8056   22.0271   -6.7111 H   0  0  0  0  0
   15.4690   20.3748   -7.2754 H   0  0  0  0  0
   16.8903   22.4334   -9.0676 H   0  0  0  0  0
   15.1670   19.3434  -10.7798 H   0  0  0  0  0
   14.0241   21.8355   -9.0768 H   0  0  0  0  0
   14.7994   22.8728  -10.0363 H   0  0  0  0  0
   21.8161   20.3039   -4.2337 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
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 12 13  1  0  0  0
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 13 14  1  0  0  0
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 14 71  1  0  0  0
 15 16  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
 20 23  1  0  0  0
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 21 76  1  0  0  0
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 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
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 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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 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
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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>
CHEMBL3577176

>  <PubChem CID>
122177522

>  <Formula>
C30H52NO10P

>  <Molecular Weight>
617.717000

>  <IUPAC Name>
(2S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-3-[3-(4-pentadecoxyphenyl)propanoyloxy]propoxy]phosphoryl]oxypropanoic acid

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCCCCCCCCCCCCCCOC1=CC=C(C=C1)CCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCOC1=CC=C(C=C1)CCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)O

>  <InChI Std. ID>
InChI=1S/C30H52NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-38-27-18-15-25(16-19-27)17-20-29(33)39-22-26(32)23-40-42(36,37)41-24-28(31)30(34)35/h15-16,18-19,26,28,32H,2-14,17,20-24,31H2,1H3,(H,34,35)(H,36,37)/t26-,28+/m1/s1

>  <InChI Key>
IBNSOXBZKPVHNZ-IAPPQJPRSA-N

