Lyso-PI(0:0/14:0)
  Mrv1652306161616132D          

 36 36  0  0  0  0            999 V2000
   15.9228   -4.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6372   -3.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3517   -4.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0662   -3.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7806   -4.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5546   -4.2261    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.2096   -4.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5571   -3.4011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5546   -5.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8452   -2.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1307   -2.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1307   -3.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8452   -4.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5597   -3.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5597   -2.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4162   -2.5380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8452   -1.7130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2741   -2.5380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2741   -4.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8452   -5.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3517   -5.0767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6674   -5.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6674   -6.1416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9532   -4.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2391   -5.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5250   -4.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8109   -5.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0968   -4.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3826   -5.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6685   -4.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9544   -5.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2403   -4.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5261   -5.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8120   -4.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0979   -5.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3838   -4.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
  7 12  1  0  0  0  0
 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
 13 20  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 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 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  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
M  END
> <DATABASE_ID>
YMDB13347

> <DATABASE_NAME>
YMDB

> <SMILES>
CCCCCCCCCCCCCC(=O)OC(CO)COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H45O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(25)34-16(14-24)15-33-36(31,32)35-23-21(29)19(27)18(26)20(28)22(23)30/h16,18-24,26-30H,2-15H2,1H3,(H,31,32)

> <INCHI_KEY>
KJKJVATVGMLDCK-UHFFFAOYSA-N

> <FORMULA>
C23H45O12P

> <MOLECULAR_WEIGHT>
544.575

> <EXACT_MASS>
544.264863887

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
57.90455217000226

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-hydroxy-2-(tetradecanoyloxy)propoxy][(2,3,4,5,6-pentahydroxycyclohexyl)oxy]phosphinic acid

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.1838646576666672

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.357913869612297

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8332597993427702

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983758126269989

> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997

> <JCHEM_REFRACTIVITY>
127.77439999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2-(tetradecanoyloxy)propoxy((2,3,4,5,6-pentahydroxycyclohexyl)oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB13347

> <GENERIC_NAME>
Lyso-PI(0:0/14:0)

$$$$