Mrv0541 02231222032D          

 53 52  0  0  1  0            999 V2000
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   17.6262   -9.6443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   19.0366   -9.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1489   -9.9424    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   21.1521   -9.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8573   -8.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5625   -9.2372    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.1553   -9.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.2676   -9.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7842   -9.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4987   -9.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2132   -9.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9277   -9.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6422   -9.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3566   -9.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0711   -9.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7856   -9.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -9.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2145   -9.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9290   -9.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6435   -9.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3580   -9.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0725   -9.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7869   -9.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5014   -9.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7670  -10.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4828  -10.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1973  -10.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9117  -10.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9117  -11.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6609  -10.2537    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
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 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 18 17  1  0  0  0  0
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 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
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 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  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  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  6  1  0  0  0  0
 51 52  2  0  0  0  0
  2 53  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008101

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h17,19-21,40H,6-16,18,22-39H2,1-5H3/b19-17-,21-20-/t40-/m1/s1

> <INCHI_KEY>
QJZAWHQVXYMEQR-RWGOWQMXSA-N

> <FORMULA>
C42H80NO8P

> <MOLECULAR_WEIGHT>
758.0603

> <EXACT_MASS>
757.562155053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
91.30304837420826

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.45

> <JCHEM_LOGP>
8.279090395861585

> <ALOGPS_LOGS>
-7.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169755

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
227.30030000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.52e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008101

> <GENERIC_NAME>
PC(18:1(9Z)/16:1(9Z))

$$$$