Mrv0541 02241201432D          

 37 36  0  0  1  0            999 V2000
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   25.4148  -12.5519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.7396  -12.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7649  -12.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0646  -12.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8879  -13.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4399  -12.1621    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.0501  -11.4870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8297  -12.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1149  -11.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7900  -12.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4650  -11.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1402  -12.1621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0024  -13.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3475  -12.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0619  -12.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7763  -12.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4907  -12.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2052  -12.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9196  -12.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6339  -12.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3484  -12.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0628  -12.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7772  -12.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.3502  -11.3144    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
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  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
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  2 14  1  1  0  0  0
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 36  5  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011526

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28/h3-4,6-7,9-10,12-13,15-16,18-19,26,29H,2,5,8,11,14,17,20-25,28H2,1H3,(H,31,32)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t26-/m1/s1

> <INCHI_KEY>
XEVRBOQZSXWGQO-PAUXXPOVSA-N

> <FORMULA>
C27H44NO7P

> <MOLECULAR_WEIGHT>
525.6145

> <EXACT_MASS>
525.285539279

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
56.55307017237357

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-hydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
4.025743476475661

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655704991354064

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8690837557431483

> <JCHEM_PKA_STRONGEST_BASIC>
9.99983338378525

> <JCHEM_POLAR_SURFACE_AREA>
128.31

> <JCHEM_REFRACTIVITY>
151.71810000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-hydroxypropoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011526

> <GENERIC_NAME>
LysoPE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

$$$$