Mrv0541 02231222332D          

 63 62  0  0  1  0            999 V2000
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   17.8423   -8.9372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   17.8423   -9.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9579   -8.5301    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.3650   -9.2352    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   20.6630   -8.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3682   -8.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0734   -8.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7786   -8.5301    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    5.7148   -8.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4293   -8.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2872   -8.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0017   -8.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1451   -8.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8383   -9.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528  -10.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2673  -10.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6962  -10.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9831  -10.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6314   -9.4876    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
 13 14  1  0  0  0  0
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 18 19  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 32 33  1  0  0  0  0
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 37 38  1  0  0  0  0
 38  5  1  0  0  0  0
 38 39  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61  6  1  0  0  0  0
 61 62  2  0  0  0  0
  2 63  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008550

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C52H94NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,33,35,50H,6-8,10,12-14,16,18-20,22,24-26,28,30-32,34,36-49H2,1-5H3/b11-9-,17-15-,23-21-,29-27-,35-33-/t50-/m1/s1

> <INCHI_KEY>
ISOZIISAVMVXJH-WBEKMYLESA-N

> <FORMULA>
C52H94NO8P

> <MOLECULAR_WEIGHT>
892.2784

> <EXACT_MASS>
891.671705501

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
110.00343304179205

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-(docosanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.87

> <JCHEM_LOGP>
11.639012075861585

> <ALOGPS_LOGS>
-7.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159316060262

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
276.66010000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.68e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008550

> <GENERIC_NAME>
PC(22:0/22:5(7Z,10Z,13Z,16Z,19Z))

$$$$