Mrv0541 02241201422D          

 37 36  0  0  1  0            999 V2000
   25.8190   -6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1439   -7.1811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.4687   -6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4942   -7.1811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7935   -7.1811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6170   -7.9608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1693   -6.7914    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.7796   -6.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5592   -7.4665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8445   -6.4016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5196   -6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1949   -6.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8700   -6.7914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7316   -7.9905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8974   -7.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6119   -8.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3264   -7.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0409   -7.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7555   -8.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4700   -7.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1846   -7.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8990   -8.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6136   -7.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3281   -7.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0426   -8.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7572   -7.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4717   -7.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1863   -8.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9008   -7.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6153   -7.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3298   -8.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0444   -7.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7589   -7.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4735   -8.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1879   -7.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9025   -8.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9025   -9.1984    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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36  6  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011496

> <DATABASE_NAME>
bmdb

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

> <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)35-26(24-29)25-34-36(31,32)33-23-22-28/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>
TWBVHOYVCUOMJY-PAUXXPOVSA-N

> <FORMULA>
C27H44NO7P

> <MOLECULAR_WEIGHT>
525.6145

> <EXACT_MASS>
525.285539279

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
55.66688094650192

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.79

> <JCHEM_LOGP>
4.025743505327013

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.579269428761666

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688048675677842

> <JCHEM_PKA_STRONGEST_BASIC>
9.999917895732429

> <JCHEM_POLAR_SURFACE_AREA>
128.31

> <JCHEM_REFRACTIVITY>
151.71810000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.45e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011496

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

$$$$