Mrv1652303132023262D          

 59 58  0  0  1  0            999 V2000
   20.0797   -9.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3745   -9.9488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6693   -9.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7849   -9.9488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9641   -9.9488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3745  -10.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4900   -9.5417    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.8972  -10.2468    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.0829   -8.8364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1952   -9.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9003   -9.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6056   -9.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3107   -9.5417    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   23.9036  -10.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9634   -8.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0159   -9.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8167   -9.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5312   -9.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2457   -9.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9602   -9.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6746   -9.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3891   -9.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1036   -9.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8180   -9.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5325   -9.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470   -9.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9615   -9.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6760   -9.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3904   -9.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1049   -9.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8194   -9.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5339   -9.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2483   -9.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9629   -9.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6773   -9.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3918   -9.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1063   -9.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8207   -9.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5352   -9.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2497   -9.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2497   -8.7113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9430  -11.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6574  -10.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3719  -11.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0864  -10.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8008  -11.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5153  -10.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2298  -11.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9442  -11.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6587  -10.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3732  -11.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0876  -10.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8021  -11.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5166  -10.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2311  -11.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9455  -10.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6600  -11.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6600  -12.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2323  -10.5581    0.0000 H   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
  2  6  1  6  0  0  0
  4  7  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
 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 40  1  0  0  0  0
 40  5  1  0  0  0  0
 40 41  2  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  2  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
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57  6  1  0  0  0  0
 57 58  2  0  0  0  0
  2 59  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008759

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C48H94NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-28-19-17-15-13-11-9-7-2/h17,19,46H,6-16,18,20-45H2,1-5H3/b19-17-/t46-/m1/s1

> <INCHI_KEY>
VFARCRWDZSHCMO-VGURBHAXSA-N

> <FORMULA>
C48H94NO8P

> <MOLECULAR_WEIGHT>
844.2356

> <EXACT_MASS>
843.671705501

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
152

> <JCHEM_AVERAGE_POLARIZABILITY>
106.88380080294587

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(tetracosanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.42

> <JCHEM_LOGP>
11.308424042528252

> <ALOGPS_LOGS>
-7.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169722

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
253.78970000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(tetracosanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008759

> <GENERIC_NAME>
PC(24:0/16:1(9Z))

$$$$