Mrv0541 02231222232D          

 59 58  0  0  1  0            999 V2000
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   17.8128  -10.2827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1077   -9.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2232  -10.2827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4025  -10.2827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8128  -11.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9284   -9.8756    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.3356  -10.5808    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.5213   -9.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6336   -9.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3387   -9.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0439   -9.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7491   -9.8756    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.3419  -10.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4017   -9.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4543  -10.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130   -9.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275  -10.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419   -9.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564  -10.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9709   -9.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854  -10.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999  -10.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1144   -9.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8288  -10.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5433  -10.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2578   -9.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9722  -10.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6867  -10.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4012   -9.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1157  -10.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8302   -9.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5446  -10.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2591   -9.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9736  -10.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6880   -9.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6880   -9.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5233  -11.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2376  -11.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9523  -11.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6666  -11.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3812  -11.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0956  -11.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8102  -11.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5245  -11.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2392  -11.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9535  -11.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6681  -11.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3824  -11.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0970  -11.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8114  -11.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5260  -11.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0982  -11.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0981  -12.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7002  -10.8626    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  2  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  2  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  5  1  0  0  0  0
 36 37  2  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  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  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>
BMDB0008407

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,26,28,46H,6-13,18-19,24-25,27,29-45H2,1-5H3/b16-14-,17-15-,22-20-,23-21-,28-26-/t46-/m1/s1

> <INCHI_KEY>
ORJYHUZZUPRLIN-UJBKIRDYSA-N

> <FORMULA>
C48H86NO8P

> <MOLECULAR_WEIGHT>
836.1721

> <EXACT_MASS>
835.609105245

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
101.05933113757973

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.25

> <JCHEM_LOGP>
9.860737415861585

> <ALOGPS_LOGS>
-7.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309193598

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
258.25610000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008407

> <GENERIC_NAME>
PC(20:3(8Z,11Z,14Z)/20:2(11Z,14Z))

$$$$