Mrv0541 02241201412D          

 33 32  0  0  1  0            999 V2000
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   25.6939   -9.2046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.0188   -8.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0443   -9.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3436   -9.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1671   -9.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7194   -8.8148    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.3296   -8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1092   -9.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3946   -8.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0698   -8.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7449   -8.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4201   -8.8148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2818  -10.0139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3055   -9.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0201  -10.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7346   -9.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4492   -9.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8783   -9.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5927   -9.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3073  -10.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0218   -9.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7363   -9.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4508  -10.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8800   -9.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3090   -9.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0235  -10.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7381   -9.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4525  -10.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4525  -11.2218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
  2 14  1  1  0  0  0
 16 15  1  0  0  0  0
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 23 22  1  0  0  0  0
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 25 24  1  0  0  0  0
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 27 26  2  0  0  0  0
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 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
  6 32  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011480

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](CO)(COP(O)(=O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C23H40NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h3-4,6-7,9-10,12-13,22,25H,2,5,8,11,14-21,24H2,1H3,(H,27,28)/b4-3-,7-6-,10-9-,13-12-/t22-/m1/s1

> <INCHI_KEY>
SYKRNJVTCMUCGF-JVBHARQXSA-N

> <FORMULA>
C23H40NO7P

> <MOLECULAR_WEIGHT>
473.54

> <EXACT_MASS>
473.254239151

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
50.88363590593748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-hydroxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
2.971312158660343

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.57926965238397

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688048676175844

> <JCHEM_PKA_STRONGEST_BASIC>
9.999917895738319

> <JCHEM_POLAR_SURFACE_AREA>
128.31

> <JCHEM_REFRACTIVITY>
131.0809

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-hydroxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011480

> <GENERIC_NAME>
LysoPE(0:0/18:4(6Z,9Z,12Z,15Z))

$$$$