Mrv0541 02231222102D          

 51 50  0  0  1  0            999 V2000
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   24.6290   -8.2595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   27.4497   -7.4452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1548   -7.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8601   -7.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5652   -7.8524    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   12.5015   -7.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6449   -7.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3594   -8.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0739   -7.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7883   -7.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9318   -8.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.3886   -9.0260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  6  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
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  5 34  1  0  0  0  0
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 48 49  1  0  0  0  0
 49  6  1  0  0  0  0
 49 50  2  0  0  0  0
  2 51  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
HMDB0008196

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H74NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-22-17-15-13-11-9-7-2/h8,10,14,16,19-20,38H,6-7,9,11-13,15,17-18,21-37H2,1-5H3/b10-8-,16-14-,20-19-/t38-/m1/s1

> <INCHI_KEY>
FJUVFXSFGYBNBR-XPTMXNASSA-N

> <FORMULA>
C40H74NO8P

> <MOLECULAR_WEIGHT>
727.9912

> <EXACT_MASS>
727.515204861

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
86.70228875152318

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.00

> <JCHEM_LOGP>
7.028031409194918

> <ALOGPS_LOGS>
-7.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7441593091697225

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
219.21490000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.21e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0008196

> <GENERIC_NAME>
PC(18:3(9Z,12Z,15Z)/14:0)

> <SYNONYMS>
1-a-Linolenoyl-2-myristoyl-sn-glycero-3-phosphocholine; 1-alpha-Linolenoyl-2-myristoyl-sn-glycero-3-phosphocholine; GPCho(18:3/14:0); GPCho(18:3n3/14:0); GPCho(18:3w3/14:0); GPCho(32:3); Lecithin; PC aa C32:3; PC(18:3/14:0); PC(18:3n3/14:0); PC(18:3w3/14:0); PC(32:3); Phosphatidylcholine(18:3/14:0); Phosphatidylcholine(18:3n3/14:0); Phosphatidylcholine(18:3w3/14:0); Phosphatidylcholine(32:3)

$$$$