Mrv0541 02231222112D          

 59 58  0  0  1  0            999 V2000
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   24.5308   -7.6211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   25.9411   -7.6211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   26.6463   -7.2140    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.0535   -7.9191    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   27.3515   -6.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0566   -7.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7619   -6.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.1722   -7.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5467   -7.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2612   -7.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6915   -7.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4060   -7.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5268   -8.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.8163   -9.6729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2609   -8.2893    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
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
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 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
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 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
  5 34  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 45 46  1  0  0  0  0
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 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  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>
BMDB0008220

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H80NO8P/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/h9,11,14-17,20-22,24-26,29,31,35,37,46H,6-8,10,12-13,18-19,23,27-28,30,32-34,36,38-45H2,1-5H3/b11-9-,16-14-,17-15-,22-20-,25-24-,26-21-,31-29-,37-35-/t46-/m1/s1

> <INCHI_KEY>
QOKBCERXHPVQTM-PSFXPYCLSA-N

> <FORMULA>
C48H80NO8P

> <MOLECULAR_WEIGHT>
830.1245

> <EXACT_MASS>
829.562155053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
96.83287361060293

> <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)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.66

> <JCHEM_LOGP>
8.774972445861588

> <ALOGPS_LOGS>
-7.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572063969684

> <JCHEM_PKA_STRONGEST_BASIC>
-6.745836960692035

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
261.6059000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.49e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008220

> <GENERIC_NAME>
PC(18:3(9Z,12Z,15Z)/22:5(4Z,7Z,10Z,13Z,16Z))

$$$$