Mrv0541 02231222282D          

 59 58  0  0  1  0            999 V2000
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   23.8647   -7.7395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   26.3876   -8.0376    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   26.6856   -6.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3908   -7.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0961   -6.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7363   -7.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4508   -7.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1653   -7.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.8700   -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
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 24 25  1  0  0  0  0
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 28 29  2  0  0  0  0
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 30 31  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
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 50 51  1  0  0  0  0
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 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>
BMDB0008475

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H82NO8P/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/h8,10,14-17,20-23,26-29,46H,6-7,9,11-13,18-19,24-25,30-45H2,1-5H3/b10-8-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-/t46-/m1/s1

> <INCHI_KEY>
USXHOMQYEIIXBH-RXUMEYOCSA-N

> <FORMULA>
C48H82NO8P

> <MOLECULAR_WEIGHT>
832.1403

> <EXACT_MASS>
831.577805117

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
98.1467486528397

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.79

> <JCHEM_LOGP>
9.136894102528252

> <ALOGPS_LOGS>
-7.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309216802

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
260.48930000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.13e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008475

> <GENERIC_NAME>
PC(20:4(8Z,11Z,14Z,17Z)/20:3(8Z,11Z,14Z))

$$$$