Mrv0541 02231222212D          

 57 56  0  0  1  0            999 V2000
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 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>
YMDB02094

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H82NO8P/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/h15,17,20-22,24-26,30,32,44H,6-14,16,18-19,23,27-29,31,33-43H2,1-5H3/b17-15-,22-20-,24-21-,26-25-,32-30-/t44-/m1/s1

> <INCHI_KEY>
SKQBFCOATFWTGJ-GGVIMJHGSA-N

> <FORMULA>
C46H82NO8P

> <MOLECULAR_WEIGHT>
808.1189

> <EXACT_MASS>
807.577805117

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
97.27556509640809

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.91

> <JCHEM_LOGP>
8.971600085861589

> <ALOGPS_LOGS>
-7.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064467632

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744219009617128

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
249.05410000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.84e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB02094

> <GENERIC_NAME>
PC(20:3(5Z,8Z,11Z)/18:2(9Z,12Z))

> <SYNONYMS>
 1-meadoyl-2-linoleoyl-sn-glycero-3-phosphocholine;  GPCho(20:3/18:2);  GPCho(20:3n9/18:2n6);  GPCho(20:3w9/18:2w6);  GPCho(38:5);  Lecithin;  PC(20:3/18:2);  PC(20:3n9/18:2n6);  PC(20:3w9/18:2w6);  PC(38:5);  Phosphatidylcholine(20:3/18:2);  Phosphatidylcholine(20:3w9/18:2w6);  Phosphatidylcholine(38:5); Phosphatidylcholine(20:3n9/18:2n6)

$$$$