Mrv1652303132023262D          

 59 58  0  0  1  0            999 V2000
   22.3190  -11.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6138  -12.4041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.9086  -11.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0242  -12.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2034  -12.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6138  -13.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7293  -11.9970    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.1365  -12.7022    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.3222  -11.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4345  -11.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1397  -11.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8449  -11.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5500  -11.9970    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   26.1429  -12.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2027  -11.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2552  -12.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560  -11.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7705  -12.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4850  -11.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995  -12.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139  -11.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6284  -12.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3429  -11.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0573  -12.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7718  -11.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4863  -11.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2008  -12.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9153  -11.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6298  -12.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3442  -11.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0587  -12.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7732  -11.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4876  -12.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2022  -11.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9166  -12.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6311  -11.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3456  -12.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0600  -11.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7745  -12.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4890  -11.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4890  -11.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1823  -13.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8967  -13.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6112  -13.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3257  -13.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0401  -13.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7546  -13.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4691  -13.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1835  -13.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8980  -13.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6125  -13.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3270  -13.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0414  -13.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7559  -13.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4704  -13.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1848  -13.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8993  -13.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8993  -14.4559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3833  -12.9546    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 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>
BMDB0008792

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H92NO8P/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/h17,19-21,46H,6-16,18,22-45H2,1-5H3/b19-17-,21-20-/t46-/m1/s1

> <INCHI_KEY>
ZHHDWDXQYDFYKQ-QYQAGSNQSA-N

> <FORMULA>
C48H92NO8P

> <MOLECULAR_WEIGHT>
842.2197

> <EXACT_MASS>
841.656055437

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
150

> <JCHEM_AVERAGE_POLARIZABILITY>
104.89328097628915

> <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-[(15Z)-tetracos-15-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.38

> <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>
2.34e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(15Z)-tetracos-15-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008792

> <GENERIC_NAME>
PC(24:1(15Z)/16:1(9Z))

$$$$