Mrv0541 02231222022D          

 57 56  0  0  1  0            999 V2000
   18.1154   -9.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4101   -9.8309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7050   -9.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8205   -9.8309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9998   -9.8309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4101  -10.6452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5257   -9.4238    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.9329  -10.1290    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.1186   -8.7186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2309   -9.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9360   -9.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6412   -9.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3464   -9.4238    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.9392  -10.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9990   -8.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0516   -9.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392   -9.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8537   -9.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5682   -9.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -9.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9971   -9.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7117   -9.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4261   -9.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1406   -9.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8551   -9.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5695   -9.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2840   -9.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9985   -9.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7130   -9.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4275   -9.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1419   -9.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8564   -9.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5709   -9.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2853   -9.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2853   -8.5934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1206  -11.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351  -10.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5496  -11.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2640  -10.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9785  -11.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6930  -10.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4075  -10.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1220  -11.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8364  -10.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5509  -10.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2654  -11.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9799  -10.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6943  -10.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4088  -11.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1233  -10.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8378  -11.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5523  -10.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2667  -11.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9812  -10.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6957  -11.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6957  -11.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1404  -10.3519    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  2  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  2  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  6  1  0  0  0  0
 55 56  2  0  0  0  0
  2 57  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008080

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,25,27,44H,6-13,15,18,21,23-24,26,28-43H2,1-5H3/b16-14-,19-17-,22-20-,27-25-/t44-/m1/s1

> <INCHI_KEY>
ILTMNYOFBVFSJD-NIUYMHGESA-N

> <FORMULA>
C46H84NO8P

> <MOLECULAR_WEIGHT>
810.1348

> <EXACT_MASS>
809.593455181

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
99.0121604332326

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.01

> <JCHEM_LOGP>
9.333521742528253

> <ALOGPS_LOGS>
-7.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309192892

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
247.93750000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008080

> <GENERIC_NAME>
PC(18:1(11Z)/20:3(8Z,11Z,14Z))

$$$$