Mrv0541 02231222132D          

 59 58  0  0  1  0            999 V2000
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   24.1397   -8.3878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   25.5501   -8.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1397   -9.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2554   -7.9807    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.6626   -8.6858    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.8482   -7.2753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9606   -7.5735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6658   -7.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3711   -7.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8694   -7.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.3002   -8.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.0173   -9.0267    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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 13 16  1  0  0  0  0
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  5 34  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 50 51  2  0  0  0  0
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 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>
BMDB0008255

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H76NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-22,24-26,29-32,35,37,46H,6-7,12-13,18-19,23,27-28,33-34,36,38-45H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,25-24-,26-21-,31-29-,32-30-,37-35-/t46-/m1/s1

> <INCHI_KEY>
LRGYRWJUCCOMPI-QYRRMXKSSA-N

> <FORMULA>
C48H76NO8P

> <MOLECULAR_WEIGHT>
826.0927

> <EXACT_MASS>
825.530854925

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
94.17609741933498

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(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>
1.8550572063969657

> <JCHEM_PKA_STRONGEST_BASIC>
-6.745837920856323

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
263.8391000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.68e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008255

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

$$$$