Mrv1652303132023232D          

 59 58  0  0  1  0            999 V2000
   17.9288   -8.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2235   -9.0354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5184   -8.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6339   -9.0354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8132   -9.0354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2235   -9.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3391   -8.6283    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.7463   -9.3334    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.9320   -7.9230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0443   -8.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7494   -8.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4547   -8.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1598   -8.6283    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.7527   -9.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8124   -7.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8650   -9.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9527   -8.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671   -9.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3816   -8.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0961   -9.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8105   -8.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5251   -9.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2395   -8.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9540   -8.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6685   -9.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3829   -8.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0974   -9.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8119   -8.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5264   -9.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2409   -8.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9553   -9.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6698   -8.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3843   -9.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0988   -8.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0988   -7.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050  -10.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195   -9.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340  -10.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485   -9.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3630  -10.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0775   -9.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7919  -10.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5064   -9.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2209  -10.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9353  -10.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6499   -9.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3643  -10.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0788   -9.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7933  -10.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5077   -9.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2222  -10.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9367   -9.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6511  -10.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3657   -9.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0801  -10.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7946   -9.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5091  -10.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5091  -11.0872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9636   -9.5563    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
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
  5 34  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  2  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
 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>
BMDB0008085

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h17,19-20,22,46H,6-16,18,21,23-45H2,1-5H3/b19-17-,22-20-/t46-/m1/s1

> <INCHI_KEY>
FMYLRXULDVDXKI-WQZYGQBESA-N

> <FORMULA>
C48H92NO8P

> <MOLECULAR_WEIGHT>
842.2197

> <EXACT_MASS>
841.656055437

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
150

> <JCHEM_AVERAGE_POLARIZABILITY>
105.44445625022509

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.36

> <JCHEM_LOGP>
10.946502385861589

> <ALOGPS_LOGS>
-7.58

> <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>
254.90630000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008085

> <GENERIC_NAME>
PC(18:1(11Z)/22:1(13Z))

$$$$