Mrv1652303132023252D          

 59 58  0  0  1  0            999 V2000
   19.2547   -8.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5495   -8.9372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8443   -8.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9598   -8.9372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1391   -8.9372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5495   -9.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6650   -8.5301    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.0722   -9.2352    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.2579   -7.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3702   -8.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0753   -8.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7806   -8.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4857   -8.5301    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   23.0786   -9.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1384   -7.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1909   -8.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206   -8.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1351   -8.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496   -8.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5641   -8.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2786   -8.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9930   -8.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7075   -8.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220   -8.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1364   -8.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8509   -8.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5654   -8.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2799   -8.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9944   -8.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7088   -8.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4233   -8.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1378   -8.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8523   -8.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5667   -8.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2813   -8.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9957   -8.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7102   -8.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4247   -8.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4247   -7.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6889  -10.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4034   -9.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1178  -10.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8323   -9.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5468  -10.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2613   -9.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9758  -10.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902   -9.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4047  -10.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1192  -10.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8336   -9.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5481  -10.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2626   -9.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9771  -10.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6916   -9.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4060  -10.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1205   -9.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8350  -10.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8350  -10.9890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1520   -9.4876    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  2  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  5  1  0  0  0  0
 38 39  2  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  2  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  2  0  0  0  0
  6 57  1  0  0  0  0
  2 59  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008564

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h20-22,26,46H,6-19,23-25,27-45H2,1-5H3/b22-20-,26-21-/t46-/m1/s1

> <INCHI_KEY>
CZZWUVSNBSTVTM-ACZCORRTSA-N

> <FORMULA>
C48H92NO8P

> <MOLECULAR_WEIGHT>
842.2197

> <EXACT_MASS>
841.656055437

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
150

> <JCHEM_AVERAGE_POLARIZABILITY>
105.11762324181825

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(13Z)-docos-13-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.37

> <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>
-6.744159309169722

> <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)-3-[(13Z)-docos-13-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008564

> <GENERIC_NAME>
PC(22:1(13Z)/18:1(9Z))

$$$$