Mrv0541 02231222322D          

 59 58  0  0  1  0            999 V2000
   18.6654   -8.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9602   -9.3006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2550   -8.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3706   -9.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5498   -9.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9602  -10.1148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0757   -8.8935    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.4829   -9.5986    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.6686   -8.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7809   -8.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4860   -8.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1913   -8.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8964   -8.8935    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.4893   -9.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5491   -8.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6016   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4037   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8327   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5471   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9761   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6906   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4051   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1196   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8340   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5485   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2630   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9774   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6920   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4064   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1209   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8354   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8354   -8.0631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996  -10.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8141  -10.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5285  -10.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2430  -10.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575  -10.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6720  -10.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3865  -10.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1009  -10.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8154  -10.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5299  -10.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2444  -10.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9588  -10.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6734  -10.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3878  -10.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1023  -10.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8168  -10.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2457  -10.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2457  -11.3524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9064   -9.9198    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  1  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  2  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  2  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>
BMDB0008534

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H90NO8P/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/h15,17,21,26,31,33,46H,6-14,16,18-20,22-25,27-30,32,34-45H2,1-5H3/b17-15-,26-21-,33-31-/t46-/m1/s1

> <INCHI_KEY>
OFWRYSQDJOQSHU-FARFQYTLSA-N

> <FORMULA>
C48H90NO8P

> <MOLECULAR_WEIGHT>
840.2039

> <EXACT_MASS>
839.640405373

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
103.97504863438405

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(docosanoyloxy)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.38

> <JCHEM_LOGP>
10.584580729194917

> <ALOGPS_LOGS>
-7.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469115

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744160237391373

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
256.02290000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008534

> <GENERIC_NAME>
PC(22:0/18:3(6Z,9Z,12Z))

$$$$