Mrv0541 02231222462D          

 59 58  0  0  1  0            999 V2000
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   23.5486   -7.1595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.8434   -6.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9590   -7.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.5486   -7.9737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6641   -6.7523    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.0713   -7.4575    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.2570   -6.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3693   -6.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0744   -6.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7797   -6.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4848   -6.7523    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   29.1900   -7.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8487   -7.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5632   -7.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2777   -6.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9921   -7.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7066   -7.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4211   -6.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1356   -7.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5645   -6.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8514   -6.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5658   -7.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4238   -5.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6880   -7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.8341   -9.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2788   -8.0144    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
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38  5  1  0  0  0  0
 38 39  2  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  2  0  0  0  0
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 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  2  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  2  0  0  0  0
 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>
BMDB0008733

> <DATABASE_NAME>
bmdb

> <SMILES>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@]([H])(COC(=O)CC\C=C/C\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/C48H76NO8P/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/h8-11,14-17,20-22,24-26,28,30-31,33-34,36,46H,6-7,12-13,18-19,23,27,29,32,35,37-45H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,25-24-,26-21-,30-28-,33-31-,36-34-/t46-/m1/s1

> <INCHI_KEY>
QKSASIXPZVMNOQ-FRDLTTBHSA-N

> <FORMULA>
C48H76NO8P

> <MOLECULAR_WEIGHT>
826.0927

> <EXACT_MASS>
825.530854925

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
93.31062480400574

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.30

> <JCHEM_LOGP>
8.051129132528256

> <ALOGPS_LOGS>
-7.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064424973

> <JCHEM_PKA_STRONGEST_BASIC>
-6.745889043482198

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
263.8391000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.69e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008733

> <GENERIC_NAME>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:4(6Z,9Z,12Z,15Z))

$$$$