Mrv0541 02231221512D          

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   17.3807   -8.2890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   19.9034   -8.5870    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   20.2014   -7.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9066   -7.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118   -7.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3169   -7.8819    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   23.0221   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1111   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8256   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5401   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2545   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9690   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6835   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3979   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1124   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8269   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5414   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2559   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5201   -9.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1109   -8.8394    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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 49 48  1  0  0  0  0
 50 49  2  0  0  0  0
  6 49  1  0  0  0  0
  2 51  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0007909

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H72NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h8,10,13-16,19-20,38H,6-7,9,11-12,17-18,21-37H2,1-5H3/b10-8-,15-13-,16-14-,20-19-/t38-/m1/s1

> <INCHI_KEY>
BPBWECRGAITUAO-RPHNJZPISA-N

> <FORMULA>
C40H72NO8P

> <MOLECULAR_WEIGHT>
725.9753

> <EXACT_MASS>
725.499554797

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
85.78964020545541

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.87

> <JCHEM_LOGP>
6.666109752528257

> <ALOGPS_LOGS>
-7.35

> <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>
220.33150000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.50e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007909

> <GENERIC_NAME>
PC(14:1(9Z)/18:3(9Z,12Z,15Z))

$$$$