Mrv0541 02231222102D          

 55 54  0  0  1  0            999 V2000
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   24.9039   -8.2300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   27.0195   -7.8229    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   27.7247   -7.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   29.1350   -7.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8402   -7.8229    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   30.5454   -8.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330   -7.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6344   -8.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3489   -7.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0633   -7.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7778   -8.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4923   -7.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2068   -8.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9213   -7.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6357   -8.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3502   -7.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0647   -8.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7791   -7.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7791   -6.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7578   -9.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4723   -9.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6158   -9.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302   -9.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447   -9.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1895   -9.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1895  -10.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7520   -9.0554    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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 16  1  0  0  0  0
 18 17  1  0  0  0  0
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 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
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 28 27  1  0  0  0  0
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 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
  5 34  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
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 43 42  2  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  2  0  0  0  0
  6 53  1  0  0  0  0
  2 55  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
YMDB02003

> <DATABASE_NAME>
YMDB

> <SMILES>
CCCCCC\C=C/CCCCCCCCCC(=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/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22,42H,6-7,9,11-13,15,18,21,23-41H2,1-5H3/b10-8-,16-14-,19-17-,22-20-/t42-/m1/s1

> <INCHI_KEY>
AHEPKIJTHGCAOA-KEPRVZTLSA-N

> <FORMULA>
C44H80NO8P

> <MOLECULAR_WEIGHT>
782.0817

> <EXACT_MASS>
781.562155053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
93.38864295030233

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
5.68

> <JCHEM_LOGP>
8.444384412528256

> <ALOGPS_LOGS>
-7.42

> <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>
238.7355000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.17e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB02003

> <GENERIC_NAME>
PC(18:3(9Z,12Z,15Z)/18:1(11Z))

> <SYNONYMS>
 1-alpha-linolenoyl-2-vaccenoyl-sn-glycero-3-phosphocholine;  GPCho(18:3/18:1);  GPCho(18:3n3/18:1n7);  GPCho(18:3w3/18:1w7);  GPCho(36:4);  Lecithin;  PC(18:3/18:1);  PC(18:3n3/18:1n7);  PC(18:3w3/18:1w7);  PC(36:4);  Phosphatidylcholine(18:3/18:1);  Phosphatidylcholine(18:3n3/18:1n7);  Phosphatidylcholine(18:3w3/18:1w7);  Phosphatidylcholine(36:4); 1-a-linolenoyl-2-vaccenoyl-sn-glycero-3-phosphocholine

$$$$