Mrv0541 02241201422D          

 31 30  0  0  1  0            999 V2000
   24.3457  -16.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6706  -16.9445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.9953  -16.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0209  -16.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3202  -16.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1437  -17.7241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6960  -16.5546    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.3062  -15.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0858  -17.2298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3712  -16.1648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0463  -16.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7215  -16.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3967  -16.5546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2583  -17.7538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8878  -16.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6024  -16.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7459  -16.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4604  -16.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1749  -16.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8895  -16.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6039  -16.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7476  -16.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1766  -16.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6056  -16.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6056  -15.7069    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
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  2 14  1  1  0  0  0
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 18 19  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  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30  5  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011504

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h7-8,20,23H,2-6,9-19,22H2,1H3,(H,25,26)/b8-7-/t20-/m1/s1

> <INCHI_KEY>
DSOWUEHXZJUNID-WHXUGTBJSA-N

> <FORMULA>
C21H42NO7P

> <MOLECULAR_WEIGHT>
451.5344

> <EXACT_MASS>
451.269889215

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
50.64508041946573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-hydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
3.1679397698089984

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655705215902849

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8690837557474262

> <JCHEM_PKA_STRONGEST_BASIC>
9.999833383834863

> <JCHEM_POLAR_SURFACE_AREA>
128.31

> <JCHEM_REFRACTIVITY>
118.52909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-hydroxypropoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011504

> <GENERIC_NAME>
LysoPE(16:1(9Z)/0:0)

$$$$