Mrv0541 02241201272D          

 56 55  0  0  1  0            999 V2000
   20.0208   -9.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3155   -9.4577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6104   -9.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7259   -9.4577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9052   -9.4577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4311   -9.0506    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.8383   -9.7557    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.0240   -8.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1363   -8.6434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8414   -9.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5466   -8.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2518   -9.0506    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   24.9570   -9.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6315  -10.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9770   -9.8804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1881   -9.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4711   -9.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7540   -9.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0370   -9.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3200   -9.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6029   -9.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8858   -9.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1802   -9.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4631   -9.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7461   -9.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3120   -9.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5949   -9.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8778   -9.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1608   -9.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4434   -9.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7263   -9.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0088   -9.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3420  -10.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0564  -10.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7709  -10.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4854  -10.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9143  -10.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6288  -10.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3433  -10.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7722  -10.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4867  -10.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2012  -10.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0591  -10.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4881  -10.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2025  -10.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9170  -10.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9170  -11.3340    0.0000 O   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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 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
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  2 16  1  6  0  0  0
  2 17  1  1  0  0  0
 19 18  2  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  1  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  2  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
  5 18  1  0  0  0  0
 34 33  1  0  0  0  0
 35 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 16  1  0  0  0  0
 55 56  2  0  0  0  0
M  CHG  2   7  -1  12   1
M  END
> <DATABASE_ID>
BMDB0011285

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCC\C=C/CCCCCCCC\C=C/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/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,25,27,38,41,45H,6-13,15,18,21,23-24,26,28-37,39-40,42-44H2,1-5H3/b16-14-,19-17-,22-20-,27-25-,41-38-/t45-/m1/s1

> <INCHI_KEY>
DBQMOXDLWKVKKG-REWQMPQJSA-N

> <FORMULA>
C46H84NO7P

> <MOLECULAR_WEIGHT>
794.1354

> <EXACT_MASS>
793.598540559

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
97.21545524942492

> <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-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.34

> <JCHEM_LOGP>
9.726296383528254

> <ALOGPS_LOGS>
-7.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550574852835355

> <JCHEM_PKA_STRONGEST_BASIC>
-4.731743075587824

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
248.27600000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.44e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011285

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

$$$$