Mrv0541 02231222132D          

 57 56  0  0  1  0            999 V2000
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   21.9766   -8.6861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   23.3871   -8.6861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.0923   -8.2790    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.4995   -8.9842    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   24.7975   -7.8718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   26.2081   -7.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.6185   -8.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -9.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6954   -9.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4100   -9.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8391   -9.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5537   -9.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2681   -9.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9827   -9.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1262   -9.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8408   -9.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8425  -10.7381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5624   -9.5422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36  6  1  0  0  0  0
 36 37  2  0  0  0  0
  2 38  1  1  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
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 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  2  0  0  0  0
 46 45  1  0  0  0  0
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 48 47  2  0  0  0  0
 49 48  1  0  0  0  0
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 51 50  2  0  0  0  0
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 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  2  0  0  0  0
  5 56  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008247

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H76NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-22,24-25,27-28,30,44H,6-7,12-13,18-19,23,26,29,31-43H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,24-21-,27-25-,30-28-/t44-/m1/s1

> <INCHI_KEY>
OWTOQHAPCYFEFX-ZUKCAKFPSA-N

> <FORMULA>
C46H76NO8P

> <MOLECULAR_WEIGHT>
802.0713

> <EXACT_MASS>
801.530854925

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
92.16903621587267

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
7.885835115861585

> <ALOGPS_LOGS>
-7.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469115

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744160265655313

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
252.40390000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.64e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008247

> <GENERIC_NAME>
PC(18:4(6Z,9Z,12Z,15Z)/20:4(8Z,11Z,14Z,17Z))

$$$$