Mrv0541 02231219472D          

 28 27  0  0  1  0            999 V2000
   25.5589  -11.9822    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.2764  -11.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8416  -12.3899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9785  -12.3899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1453  -11.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9726  -12.6935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7538  -13.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2671  -11.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4277  -11.9822    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   27.7107  -11.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0140  -12.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8417  -11.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1450  -12.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9934  -11.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3982  -11.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6805  -12.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1153  -12.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9635  -11.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8323  -11.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2462  -12.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5496  -12.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5291  -11.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8121  -12.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2671  -11.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4073  -12.3899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.1245  -11.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6898  -11.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1614  -13.1625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2 14  1  0  0  0  0
  3 26  1  0  0  0  0
  4 24  1  0  0  0  0
  4 27  1  0  0  0  0
 25  7  1  6  0  0  0
  8 24  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  1  0  0  0
M  CHG  1   9   1
M  END
> <DATABASE_ID>
FDB023221

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](O)(COC(=O)CCCCCCCCC)COP(O)(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C18H38NO7P/c1-5-6-7-8-9-10-11-12-18(21)24-15-17(20)16-26-27(22,23)25-14-13-19(2,3)4/h17,20H,5-16H2,1-4H3/p+1/t17-/m1/s1

> <INCHI_KEY>
SECPDKKEUKDCPG-QGZVFWFLSA-O

> <FORMULA>
C18H39NO7P

> <MOLECULAR_WEIGHT>
412.4785

> <EXACT_MASS>
412.246414119

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.527164803947564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-(decanoyloxy)-2-hydroxypropoxy][2-(trimethylazaniumyl)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-1.4746695131384124

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655609236411614

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8553406136270887

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4040033707844772

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
115.7894

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-decanoyllysolecithin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023221

> <GENERIC_NAME>
LysoPC(10:0)

$$$$