Mrv0541 02231222102D          

 55 54  0  0  1  0            999 V2000
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   22.9102   -7.7979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   24.3206   -7.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.0258   -7.3908    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.4329   -8.0959    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   25.7309   -6.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4361   -7.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1413   -6.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8465   -7.3908    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   27.4393   -8.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4991   -6.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5516   -7.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6393   -7.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3538   -7.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0683   -7.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2117   -7.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9262   -7.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6407   -7.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3551   -7.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0696   -7.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7841   -7.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4985   -7.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2131   -7.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9275   -7.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6420   -7.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3565   -7.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0709   -7.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7854   -7.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7854   -6.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0496   -8.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7641   -9.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4786   -8.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9075   -8.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6221   -9.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3365   -8.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0510   -9.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1957   -9.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1957   -9.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7877   -8.5055    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 16  1  0  0  0  0
 18 17  1  0  0  0  0
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 35 34  2  0  0  0  0
  5 34  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
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 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 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  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  2  0  0  0  0
  6 53  1  0  0  0  0
  2 55  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008201

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=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/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,42H,6-7,9,11-13,15,17-19,21,23-41H2,1-5H3/b10-8-,16-14-,22-20-/t42-/m1/s1

> <INCHI_KEY>
QAVRIJZWHPNXBW-BHLPDSGJSA-N

> <FORMULA>
C44H82NO8P

> <MOLECULAR_WEIGHT>
784.0975

> <EXACT_MASS>
783.577805117

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
95.06371507294087

> <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-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
5.76

> <JCHEM_LOGP>
8.806306069194918

> <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>
-6.7441593091697225

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
237.61890000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.61e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008201

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

$$$$