PC(12:0/23:0)
  Mrv1652312191801032D          

 54 53  0  0  1  0            999 V2000
   17.2908  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5855  -10.5973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8804  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9959  -10.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1752  -10.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5855  -11.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7012  -10.1901    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.1084  -10.8954    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.2941   -9.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4063   -9.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1115  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8167   -9.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5219  -10.1901    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.1147  -10.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1746   -9.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2272  -10.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3747  -11.1477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4607  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4607   -9.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7465  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0324  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3182  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6041  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8899  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1758  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4617  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7476  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0334  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3193  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6051  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8711  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8711  -12.5954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1570  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4428  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7287  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0145  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3004  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5863  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8721  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1580  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4439  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0156  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3014  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5873  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8731  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1590  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4449  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8742  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1600  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  1  0  0  0
  3  2  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5 18  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  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
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 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
 31 32  2  0  0  0  0
 31 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
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0062687

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H86NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-15-13-11-9-7-2/h41H,6-40H2,1-5H3/t41-/m1/s1

> <INCHI_KEY>
JYMIPWOZASSGGM-VQJSHJPSSA-N

> <FORMULA>
C43H86NO8P

> <MOLECULAR_WEIGHT>
776.134

> <EXACT_MASS>
775.609105731

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
96.8368442709149

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(dodecanoyloxy)-2-(tricosanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.79

> <JCHEM_LOGP>
9.447502374194922

> <ALOGPS_LOGS>
-7.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
229.66809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.43e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(dodecanoyloxy)-2-(tricosanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0062687

> <GENERIC_NAME>
PC(12:0/23:0)

$$$$