Mrv0541 02231221542D          

 50 49  0  0  1  0            999 V2000
   16.1805  -11.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4753  -11.5497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7701  -11.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8857  -11.5497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0649  -11.5497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4753  -12.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5908  -11.1426    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.9980  -11.8477    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.1837  -10.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2960  -10.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0012  -11.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7064  -10.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4116  -11.1426    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   20.0044  -11.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0642  -10.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1167  -11.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6334  -11.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3479  -11.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624  -11.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7769  -11.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4913  -11.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2058  -11.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9203  -11.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6347  -11.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3492  -11.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0637  -11.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7781  -11.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4926  -11.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2071  -11.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9215  -11.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6360  -11.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3505  -11.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3505  -10.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7689  -12.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4836  -12.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1982  -12.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9125  -12.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6272  -12.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3415  -12.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7704  -12.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1880  -12.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6170  -12.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3317  -12.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0460  -12.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7606  -12.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7606  -13.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3921  -12.1296    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  5  1  0  0  0  0
 32 33  2  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 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  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  2  0  0  0  0
 48  6  1  0  0  0  0
  2 50  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0007967

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3,4)5)48-39(42)32-30-28-26-24-21-19-17-15-13-11-9-7-2/h37H,6-36H2,1-5H3/t37-/m1/s1

> <INCHI_KEY>
NPGWXTIWUUFYAB-DIPNUNPCSA-N

> <FORMULA>
C39H78NO8P

> <MOLECULAR_WEIGHT>
720.0123

> <EXACT_MASS>
719.546504989

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
89.1365032682054

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(hexadecanoyloxy)-2-(pentadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.14

> <JCHEM_LOGP>
7.669227714194921

> <ALOGPS_LOGS>
-7.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
211.26410000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.69e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007967

> <GENERIC_NAME>
PC(16:0/15:0)

$$$$