
 CID 44392848

 97 98  0  0  0  0  0  0  0  0999 V2000
   22.1452    3.1075    9.6698 C   0  0  0  0  0
   22.7219    4.0279   10.7349 C   0  0  0  0  0
   23.1695    5.3576   10.1296 C   0  0  0  0  0
   23.7101    6.3142   11.1968 C   0  0  0  0  0
   24.2256    7.6373   10.6175 C   0  0  0  0  0
   23.1253    8.4606    9.9457 C   0  0  0  0  0
   23.6617    9.7737    9.3669 C   0  0  0  0  0
   22.5741   10.5959    8.6635 C   0  0  0  0  0
   21.9499    9.8519    7.5161 C   0  0  0  0  0
   20.6414    9.5652    7.4335 C   0  0  0  0  0
   20.0391    8.7448    6.3295 C   0  0  0  0  0
   19.5407    9.5766    5.1472 C   0  0  0  0  0
   18.4045   10.5412    5.5057 C   0  0  0  0  0
   17.9850   11.4230    4.3231 C   0  0  0  0  0
   17.3346   10.6318    3.1876 C   0  0  0  0  0
   16.8751   11.4957    2.0071 C   0  0  0  0  0
   17.9475   12.3550    1.3321 C   0  0  0  0  0
   19.0695   11.5758    0.6624 C   0  0  0  0  0
   19.2476   10.3749    0.8113 O   0  0  0  0  0
   19.8688   12.3700   -0.1349 N   0  0  0  0  0
   21.1098   11.9319   -0.7974 C   0  0  0  0  0
   22.2865   11.9896    0.2081 C   0  0  0  0  0
   23.6411   11.6039   -0.3439 C   0  0  0  0  0
   24.3814   10.5956    0.2840 C   0  0  0  0  0
   25.6131   10.1740   -0.2318 C   0  0  0  0  0
   26.1286   10.7554   -1.3875 C   0  0  0  0  0
   25.4061   11.7827   -2.0015 C   0  0  0  0  0
   24.1810   12.2159   -1.4804 C   0  0  0  0  0
   27.2671   10.3865   -2.0457 O   0  0  0  0  0
   28.2403    9.6048   -1.3592 C   0  0  0  0  0
   28.9643    8.7434   -2.3666 C   0  0  0  0  0
   28.4604    7.4744   -2.6922 C   0  0  0  0  0
   29.1237    6.6614   -3.6118 C   0  0  0  0  0
   30.2902    7.1131   -4.2248 C   0  0  0  0  0
   30.7890    8.3801   -3.9247 C   0  0  0  0  0
   30.1277    9.1948   -3.0027 C   0  0  0  0  0
   21.0051   10.5668   -1.5072 C   0  0  0  0  0
   19.8774   10.4963   -2.5269 C   0  0  0  0  0
   20.0986   11.4880   -3.5544 O   0  0  0  0  0
   19.7376    8.8879   -3.3248 P   0  0  0  0  0
   19.2121    7.7122   -2.5766 O   0  0  0  0  0
   18.8472    9.1949   -4.6328 O   0  0  0  0  0
   21.1442    8.5814   -4.0310 O   0  0  0  0  0
   21.8254    2.1616   10.1171 H   0  0  0  0  0
   22.8897    2.8857    8.8983 H   0  0  0  0  0
   21.2762    3.5647    9.1854 H   0  0  0  0  0
   23.5701    3.5335   11.2219 H   0  0  0  0  0
   21.9615    4.2064   11.5042 H   0  0  0  0  0
   22.3133    5.8088    9.6171 H   0  0  0  0  0
   23.9426    5.1767    9.3730 H   0  0  0  0  0
   24.5349    5.8271   11.7315 H   0  0  0  0  0
   22.9291    6.5202   11.9386 H   0  0  0  0  0
   25.0277    7.4318    9.8982 H   0  0  0  0  0
   24.6703    8.2249   11.4298 H   0  0  0  0  0
   22.3299    8.6747   10.6696 H   0  0  0  0  0
   22.6798    7.8729    9.1379 H   0  0  0  0  0
   24.4727    9.5592    8.6592 H   0  0  0  0  0
   24.0952   10.3786   10.1724 H   0  0  0  0  0
   23.0191   11.5200    8.2768 H   0  0  0  0  0
   21.8132   10.8929    9.3957 H   0  0  0  0  0
   22.6239    9.5134    6.7312 H   0  0  0  0  0
   19.9621    9.8998    8.2145 H   0  0  0  0  0
   19.2161    8.1486    6.7425 H   0  0  0  0  0
   20.7791    8.0219    5.9623 H   0  0  0  0  0
   19.2000    8.8764    4.3765 H   0  0  0  0  0
   20.3782   10.1385    4.7151 H   0  0  0  0  0
   18.7254   11.2041    6.3178 H   0  0  0  0  0
   17.5403    9.9779    5.8774 H   0  0  0  0  0
   18.8665   11.9622    3.9596 H   0  0  0  0  0
   17.2751   12.1769    4.6847 H   0  0  0  0  0
   16.4585   10.1014    3.5825 H   0  0  0  0  0
   18.0143    9.8566    2.8258 H   0  0  0  0  0
   16.0751   12.1604    2.3568 H   0  0  0  0  0
   16.4228   10.8349    1.2568 H   0  0  0  0  0
   18.3941   13.0518    2.0488 H   0  0  0  0  0
   17.4556   12.9595    0.5590 H   0  0  0  0  0
   19.6918   13.3668   -0.1327 H   0  0  0  0  0
   21.2889   12.6961   -1.5646 H   0  0  0  0  0
   22.0463   11.3564    1.0720 H   0  0  0  0  0
   22.3691   13.0095    0.6081 H   0  0  0  0  0
   23.9921   10.1035    1.1737 H   0  0  0  0  0
   26.1093    9.3636    0.2877 H   0  0  0  0  0
   25.7949   12.2439   -2.9070 H   0  0  0  0  0
   23.6467   13.0125   -1.9926 H   0  0  0  0  0
   27.8301    8.9371   -0.5977 H   0  0  0  0  0
   28.9454   10.2785   -0.8580 H   0  0  0  0  0
   27.5444    7.1144   -2.2282 H   0  0  0  0  0
   28.7278    5.6782   -3.8515 H   0  0  0  0  0
   30.8064    6.4806   -4.9423 H   0  0  0  0  0
   31.6932    8.7357   -4.4118 H   0  0  0  0  0
   30.5239   10.1838   -2.7848 H   0  0  0  0  0
   20.9035    9.7494   -0.7858 H   0  0  0  0  0
   21.9431   10.3725   -2.0409 H   0  0  0  0  0
   18.9089   10.7220   -2.0724 H   0  0  0  0  0
   19.6573   11.1375   -4.3566 H   0  0  0  0  0
   18.5331    8.3758   -5.0592 H   0  0  0  0  0
   21.2235    7.6634   -4.3475 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 45  1  0  0  0
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  2  3  1  0  0  0
  2 47  1  0  0  0
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  3  4  1  0  0  0
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  6  7  1  0  0  0
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  8  9  1  0  0  0
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M  END

>  <Chemical Name>
CID 44392848

>  <PubChem CID>
44392848

>  <Formula>
C35H54NO6P

>  <Molecular Weight>
615.792000

>  <IUPAC Name>
[(3S)-1-hydroxy-3-[[(Z)-octadec-9-enoyl]amino]-4-(4-phenylmethoxyphenyl)butyl]phosphonic acid

>  <XlogP>
8.5

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCCC=CCCCCCCCC(=O)NC(CC1=CC=C(C=C1)OCC2=CC=CC=C2)CC(O)P(=O)(O)O

>  <Isomeric SMILES>
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)OCC2=CC=CC=C2)CC(O)P(=O)(O)O

>  <InChI Std. ID>
InChI=1S/C35H54NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-34(37)36-32(28-35(38)43(39,40)41)27-30-23-25-33(26-24-30)42-29-31-20-17-16-18-21-31/h9-10,16-18,20-21,23-26,32,35,38H,2-8,11-15,19,22,27-29H2,1H3,(H,36,37)(H2,39,40,41)/b10-9-/t32-,35?/m0/s1

>  <InChI Key>
IDMZMUPFKUHHDG-IGTSUVQFSA-N

