Mrv0541 02231222302D          

 59 58  0  0  1  0            999 V2000
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   23.4029   -7.7395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   25.9259   -8.0376    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   26.2240   -6.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   27.6345   -6.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.0449   -7.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2746   -7.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9891   -7.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7036   -7.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4182   -7.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2763   -7.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1922   -8.4078    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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 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
 17 18  1  0  0  0  0
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 20 21  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 29 30  1  0  0  0  0
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 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36  5  1  0  0  0  0
 36 37  2  0  0  0  0
 38 39  1  0  0  0  0
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 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57  6  1  0  0  0  0
 57 58  2  0  0  0  0
  2 59  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008510

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,32,34,46H,6-7,12-13,18-19,24-25,30-31,33,35-45H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-/t46-/m1/s1

> <INCHI_KEY>
IZLVDNQKJADVHL-XIRCADDZSA-N

> <FORMULA>
C48H78NO8P

> <MOLECULAR_WEIGHT>
828.1086

> <EXACT_MASS>
827.546504989

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
95.35721319159168

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.41

> <JCHEM_LOGP>
8.413050789194921

> <ALOGPS_LOGS>
-7.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064467632

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744219009640303

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
262.7225000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.13e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008510

> <GENERIC_NAME>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z))

$$$$