Mrv0541 02251201152D          

 38 37  0  0  1  0            999 V2000
    3.2783   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1362   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2796   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9941   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533   -7.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677   -6.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967   -6.0177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9967   -5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256   -6.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401   -6.4302    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.7276   -7.1447    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.5526   -5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546   -6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980   -6.4302    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   24.7124   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4105   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5855   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822   -5.6052    0.0000 H   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
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 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
 28 30  2  0  0  0  0
 28 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
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 24 38  1  6  0  0  0
M  CHG  2  29  -1  34   1
M  END
> <DATABASE_ID>
FDB027542

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h12-13,27,30H,5-11,14-26H2,1-4H3/t27-/m1/s1

> <INCHI_KEY>
YYSFWGQAKJTHRE-HHHXNRCGSA-N

> <FORMULA>
C28H56NO7P

> <MOLECULAR_WEIGHT>
549.7205

> <EXACT_MASS>
549.379439663

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
66.00670668849551

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-hydroxy-3-(icos-11-enoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.6090954801949224

> <ALOGPS_LOGS>
-6.67

> <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>
105.12000000000002

> <JCHEM_REFRACTIVITY>
161.79429999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-hydroxy-3-(icos-11-enoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB027542

> <GENERIC_NAME>
LysoPC(20:1(11Z))

$$$$