Mrv0541 02231222392D          

 59 58  0  0  1  0            999 V2000
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   23.7352   -7.7684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0301   -7.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1456   -7.7684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.8508   -7.3613    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.2579   -8.0665    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   26.5559   -6.9541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6077   -7.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.5243   -8.5055    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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 24 25  1  0  0  0  0
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 32 33  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38  5  1  0  0  0  0
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 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
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 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  2  0  0  0  0
  6 57  1  0  0  0  0
  2 59  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008632

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h14-17,20-22,24-26,28,30-31,33,46H,6-13,18-19,23,27,29,32,34-45H2,1-5H3/b16-14-,17-15-,22-20-,25-24-,26-21-,30-28-,33-31-/t46-/m1/s1

> <INCHI_KEY>
JYPIFVMQYLUIQH-LLBIIZOHSA-N

> <FORMULA>
C48H82NO8P

> <MOLECULAR_WEIGHT>
832.1403

> <EXACT_MASS>
831.577805117

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
98.02828757006037

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.82

> <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>
1.8550572064469115

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744160244491599

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
260.48930000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008632

> <GENERIC_NAME>
PC(22:4(7Z,10Z,13Z,16Z)/18:3(6Z,9Z,12Z))

$$$$