Mrv0541 02231222102D          

 55 54  0  0  1  0            999 V2000
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   23.9807   -7.9255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   26.5035   -8.2236    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   26.8015   -7.1113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5066   -7.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.6222   -7.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4257   -7.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1401   -7.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8559   -7.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  1  4  1  0  0  0  0
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  2  6  1  6  0  0  0
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  7  9  2  0  0  0  0
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  5 34  1  0  0  0  0
 37 36  1  0  0  0  0
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 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
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 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>
FDB030237

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCC\C=C/C\C=C/CCCCCCCC(=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/C44H78NO8P/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/h8,10,14-17,20-23,42H,6-7,9,11-13,18-19,24-41H2,1-5H3/b10-8-,16-14-,17-15-,22-20-,23-21-/t42-/m1/s1

> <INCHI_KEY>
QFDYIDGUKXRPKH-VSLGLSMXSA-N

> <FORMULA>
C44H78NO8P

> <MOLECULAR_WEIGHT>
780.0658

> <EXACT_MASS>
779.546504989

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
92.68022526178318

> <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-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
5.53

> <JCHEM_LOGP>
8.082462755861588

> <ALOGPS_LOGS>
-7.43

> <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>
239.8521000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.08e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030237

> <GENERIC_NAME>
1-18:3-2-18:2-phosphatidylcholine

$$$$