Mrv1652303132023262D          

 42 41  0  0  1  0            999 V2000
   22.5645   -7.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8593   -7.4934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1541   -7.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2697   -7.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4490   -7.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9748   -7.0863    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.3820   -7.7915    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.5677   -6.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6800   -6.6791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3852   -7.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0904   -6.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7956   -7.0863    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   26.3884   -7.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4482   -6.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5007   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0160   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1595   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8739   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5884   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3029   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0173   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7319   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4463   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1608   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8753   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5897   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3042   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0187   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7331   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4477   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1621   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8766   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5911   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3055   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0200   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7345   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7345   -6.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7663   -8.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3029   -8.0438    0.0000 O   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
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  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
  9 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
 12 14  1  0  0  0  0
 12 15  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  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
 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
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39  5  1  0  0  0  0
 39 40  2  0  0  0  0
  2 41  1  1  0  0  0
  2 42  1  6  0  0  0
M  CHG  2   7  -1  12   1
M  END
> <DATABASE_ID>
BMDB0010405

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H66NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-32(35)38-29-31(34)30-40-41(36,37)39-28-27-33(2,3)4/h31,34H,5-30H2,1-4H3/t31-/m1/s1

> <INCHI_KEY>
SKJMUADLQLZAGH-WJOKGBTCSA-N

> <FORMULA>
C32H66NO7P

> <MOLECULAR_WEIGHT>
607.8427

> <EXACT_MASS>
607.457689983

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
75.22966359239064

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
4.7492917968615895

> <ALOGPS_LOGS>
-7.08

> <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>
105.11999999999999

> <JCHEM_REFRACTIVITY>
179.08170000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.46e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010405

> <GENERIC_NAME>
LysoPC(24:0)

$$$$