Mrv0541 02231222192D          

 57 56  0  0  1  0            999 V2000
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   20.8146   -9.2910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  6  0  0  0
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  7 10  1  0  0  0  0
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 44 43  1  0  0  0  0
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 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
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 55 54  1  0  0  0  0
 56 55  2  0  0  0  0
  6 55  1  0  0  0  0
  2 57  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
YMDB02071

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,44H,6-13,15,18,21,23-43H2,1-5H3/b16-14-,19-17-,22-20-/t44-/m1/s1

> <INCHI_KEY>
KNNHXKQRTYEWCA-HYYWERRFSA-N

> <FORMULA>
C46H86NO8P

> <MOLECULAR_WEIGHT>
812.1507

> <EXACT_MASS>
811.609105245

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
99.3350637021339

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-[(11Z)-octadec-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.00

> <JCHEM_LOGP>
9.695443399194918

> <ALOGPS_LOGS>
-7.57

> <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>
246.82090000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.35e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB02071

> <GENERIC_NAME>
PC(20:2(11Z,14Z)/18:1(11Z))

> <SYNONYMS>
 1-eicosadienoyl-2-vaccenoyl-sn-glycero-3-phosphocholine;  GPCho(20:2/18:1);  GPCho(20:2n6/18:1n7);  GPCho(20:2w6/18:1w7);  GPCho(38:3);  Lecithin;  PC(20:2n6/18:1n7);  PC(20:2w6/18:1w7);  PC(38:3);  Phosphatidylcholine(20:2/18:1);  Phosphatidylcholine(20:2n6/18:1n7);  Phosphatidylcholine(20:2w6/18:1w7);  Phosphatidylcholine(38:3); PC(20:2/18:1)

$$$$