Mrv0541 08141218032D          

 32 31  0  0  0  0            999 V2000
    8.4711   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0473   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3328   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7618   -6.1283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605   -4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171   -6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4914   -6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3164   -5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315   -5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6184   -6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894   -5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9039   -6.1283    0.0000 P   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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
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 19 18  1  0  0  0  0
 22 20  1  0  0  0  0
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 24 18  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  2  0  0  0  0
 29 20  1  0  0  0  0
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 30 19  1  0  0  0  0
 31 21  1  0  0  0  0
 32 27  1  0  0  0  0
 32 28  2  0  0  0  0
 32 30  1  0  0  0  0
 32 31  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001527

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCCN

> <INCHI_IDENTIFIER>
InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28)

> <INCHI_KEY>
BBYWOYAFBUOUFP-UHFFFAOYSA-N

> <FORMULA>
C23H48NO7P

> <MOLECULAR_WEIGHT>
481.6035

> <EXACT_MASS>
481.316839407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
57.01973438872356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[2-hydroxy-3-(octadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
4.418998756475665

> <ALOGPS_LOGS>
-5.51

> <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>
126.61449999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2-hydroxy-3-(octadecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21118

> <GENERIC_NAME>
1-Acyl-sn-glycero-3-phosphoethanolamine (N-C18:0)

$$$$