Mrv0541 02231221582D          

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 53 54  2  0  0  0  0
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M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
YMDB01876

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-21,23,25,42H,6-7,9,11-13,15,18,22,24,26-41H2,1-5H3/b10-8-,16-14-,19-17-,21-20-,25-23-/t42-/m1/s1

> <INCHI_KEY>
NJKOHDXHBBUJBZ-HVRDEFPWSA-N

> <FORMULA>
C44H78NO8P

> <MOLECULAR_WEIGHT>
780.0658

> <EXACT_MASS>
779.546504989

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
93.45168364003032

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.54

> <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>
-6.744159309192927

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
239.8521000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB01876

> <GENERIC_NAME>
PC(16:1(9Z)/20:4(8Z,11Z,14Z,17Z))

> <SYNONYMS>
 1-palmitoleoyl-2-eicsoate;  1-palmitoleoyl-2-eicsoatetraenoyl-sn-glycero-3-phosphocholine;  1-palmitoleoyl-2-eicsoic acid;  GPCho(16:1/20:4);  GPCho(16:1w7/20:4w3);  GPCho(36:5);  Lecithin;  PC(16:1/20:4);  PC(16:1n7/20:4n3);  PC(16:1w7/20:4w3);  PC(36:5);  Phosphatidylcholine(16:1/20:4);  Phosphatidylcholine(16:1n7/20:4n3);  Phosphatidylcholine(16:1w7/20:4w3);  Phosphatidylcholine(36:5); GPCho(16:1n7/20:4n3)

$$$$