Mrv0541 02231222112D          

 59 58  0  0  1  0            999 V2000
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   24.1968   -7.3362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.4916   -6.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6072   -7.3362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1968   -8.1505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3123   -6.9291    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.7195   -7.6343    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   27.0175   -6.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7227   -6.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4279   -6.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2128   -6.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9272   -7.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6417   -6.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4996   -7.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2141   -6.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6430   -6.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3575   -7.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0720   -6.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0720   -6.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4783   -8.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1928   -8.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9073   -8.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.1136   -8.0733    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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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 18 17  1  0  0  0  0
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 26 25  2  0  0  0  0
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 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
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 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  2  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
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 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>
BMDB0008222

> <DATABASE_NAME>
bmdb

> <SMILES>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=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/C48H78NO8P/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/h8-11,14-17,20-22,24-26,29,31,35,37,46H,6-7,12-13,18-19,23,27-28,30,32-34,36,38-45H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,25-24-,26-21-,31-29-,37-35-/t46-/m1/s1

> <INCHI_KEY>
KQEBTLYBLYIGCO-XCBZHXQCSA-N

> <FORMULA>
C48H78NO8P

> <MOLECULAR_WEIGHT>
828.1086

> <EXACT_MASS>
827.546504989

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
95.54028055378072

> <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-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.45

> <JCHEM_LOGP>
8.413050789194921

> <ALOGPS_LOGS>
-7.38

> <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>
262.7225000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008222

> <GENERIC_NAME>
PC(18:3(9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

$$$$