Mrv0541 02231222312D          

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  6 38  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
YMDB02146

> <DATABASE_NAME>
YMDB

> <SMILES>
CCCCCCCC\C=C/CCCCCC\C=C/OC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C46H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)52-43-45(44-54-55(49,50)53-42-40-47(3,4)5)51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-23,25,27,31,33,38,41,45H,6-7,9,11-13,15,17-19,24,26,28-30,32,34-37,39-40,42-44H2,1-5H3/b10-8-,16-14-,22-20-,23-21-,27-25-,33-31-,41-38-

> <INCHI_KEY>
USPBFZFHJPVLST-HALYXBRLSA-N

> <FORMULA>
C46H80NO7P

> <MOLECULAR_WEIGHT>
790.1037

> <EXACT_MASS>
789.567240431

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
94.40012617633177

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
6.12

> <JCHEM_LOGP>
9.00245307019492

> <ALOGPS_LOGS>
-7.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802403805

> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862757929112

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
250.50920000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.91e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB02146

> <GENERIC_NAME>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/P-18:1(9Z))

> <SYNONYMS>
 1-eicosapentaenoyl-2-(1-enyl-oleoyl)-sn-glycero-3-phosphocholine;  GPCho(20:5/18:1);  GPCho(20:5n3/18:1n9);  GPCho(20:5w3/18:1w9);  GPCho(38:6);  Lecithin;  PC(20:5/18:1);  PC(20:5n3/18:1n9);  PC(20:5w3/18:1w9);  PC(38:6);  Phosphatidylcholine(20:5n3/18:1n9);  Phosphatidylcholine(20:5w3/18:1w9);  Phosphatidylcholine(38:6); Phosphatidylcholine(20:5/18:1)

$$$$