Mrv0541 02231221492D          

 51 50  0  0  1  0            999 V2000
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 49 48  1  0  0  0  0
 50 49  2  0  0  0  0
  6 49  1  0  0  0  0
  2 51  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
HMDB0007877

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H72NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h8,10,14,16,19-20,23,25,38H,6-7,9,11-13,15,17-18,21-22,24,26-37H2,1-5H3/b10-8-,16-14-,20-19-,25-23-/t38-/m1/s1

> <INCHI_KEY>
SZQBOFQJPDNGHN-HTICVQCJSA-N

> <FORMULA>
C40H72NO8P

> <MOLECULAR_WEIGHT>
725.9753

> <EXACT_MASS>
725.499554797

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
85.41000739783601

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-3-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
6.666109752528257

> <ALOGPS_LOGS>
-7.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469115

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744160237391373

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
220.33150000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.47e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0007877

> <GENERIC_NAME>
PC(14:0/18:4(6Z,9Z,12Z,15Z))

> <SYNONYMS>
1-Myristoyl-2-stearidonoyl-sn-glycero-3-phosphocholine; GPCho(14:0/18:4); GPCho(14:0/18:4n3); GPCho(14:0/18:4w3); GPCho(32:4); Lecithin; PC(14:0/18:4); PC(14:0/18:4n3); PC(14:0/18:4w3); PC(32:4); Phosphatidylcholine(14:0/18:4); Phosphatidylcholine(14:0/18:4n3); Phosphatidylcholine(14:0/18:4w3); Phosphatidylcholine(32:4)

$$$$