Mrv0541 02231221512D          

 51 50  0  0  1  0            999 V2000
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   15.8780   -8.5345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   17.2884   -8.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4677   -8.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4007   -8.8325    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.5864   -7.4222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6987   -7.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4039   -8.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1091   -7.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8143   -8.1274    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   21.5194   -8.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6084   -8.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3229   -8.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0374   -8.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7518   -8.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4663   -8.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1808   -8.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8952   -8.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6097   -8.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3242   -8.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0387   -8.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7532   -8.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7532   -7.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174   -9.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319   -9.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4477   -9.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7346   -9.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4490   -9.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1635   -9.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1635  -10.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6966   -9.1143    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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 22 23  1  0  0  0  0
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 30  5  1  0  0  0  0
 30 31  2  0  0  0  0
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 35 34  1  0  0  0  0
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 38 37  2  0  0  0  0
 39 38  1  0  0  0  0
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 41 40  2  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
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 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 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>
BMDB0007908

> <DATABASE_NAME>
bmdb

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

> <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/h13-16,19-20,23,25,38H,6-12,17-18,21-22,24,26-37H2,1-5H3/b15-13-,16-14-,20-19-,25-23-/t38-/m1/s1

> <INCHI_KEY>
MVGBUJJTKGIFFM-OTEGYGNMSA-N

> <FORMULA>
C40H72NO8P

> <MOLECULAR_WEIGHT>
725.9753

> <EXACT_MASS>
725.499554797

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
85.90255677631895

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
4.92

> <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>
1.8550572064469115

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744160237391408

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
220.33150000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.49e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007908

> <GENERIC_NAME>
PC(14:1(9Z)/18:3(6Z,9Z,12Z))

$$$$