Mrv0541 02231222112D          

 61 60  0  0  1  0            999 V2000
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   24.6879   -8.2300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.9827   -7.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0983   -8.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2776   -8.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6879   -9.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8034   -7.8229    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.2106   -8.5281    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   26.3963   -7.1177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5086   -7.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2138   -7.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9190   -7.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6242   -7.8229    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   29.2170   -8.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.3293   -8.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9894   -7.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7039   -7.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4183   -8.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1328   -7.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8473   -7.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5617   -8.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9907   -8.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7052   -7.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.1341   -7.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8486   -8.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5631   -7.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5631   -6.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5404   -9.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2550   -9.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9694   -9.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839   -9.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -9.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1128   -9.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8273   -9.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5418   -9.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2563   -9.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9708   -9.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8287   -9.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5431   -9.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2576   -9.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.6342   -8.9670    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
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 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
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 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
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 44 45  1  0  0  0  0
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 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 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59  6  1  0  0  0  0
 59 60  2  0  0  0  0
  2 61  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008223

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C50H94NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,28,48H,6-8,10,12-14,16,18-20,22-27,29-47H2,1-5H3/b11-9-,17-15-,28-21-/t48-/m1/s1

> <INCHI_KEY>
MLBFAEXNKMJYBH-RWISIRGOSA-N

> <FORMULA>
C50H94NO8P

> <MOLECULAR_WEIGHT>
868.257

> <EXACT_MASS>
867.671705501

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
108.22373745041921

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-2-(tetracosanoyloxy)propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
6.64

> <JCHEM_LOGP>
11.473718059194919

> <ALOGPS_LOGS>
-7.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7441593091697225

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
265.22490000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008223

> <GENERIC_NAME>
PC(18:3(9Z,12Z,15Z)/24:0)

$$$$