Mrv0541 02231222302D          

 59 58  0  0  1  0            999 V2000
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   24.3834   -8.1711    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.6783   -7.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7938   -8.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.3834   -8.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4990   -7.7640    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.9062   -8.4692    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   26.0919   -7.0588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2042   -7.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9093   -7.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6145   -7.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.0249   -8.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5414   -8.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2560   -7.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6849   -8.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3994   -7.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4007   -7.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1152   -8.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8296   -7.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2586   -6.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0939   -8.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8082   -9.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5229   -8.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2372   -9.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9518   -8.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.6687  -10.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3002   -8.8983    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
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 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  1  0  0  0  0
 35 36  1  0  0  0  0
 36  5  1  0  0  0  0
 36 37  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  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>
BMDB0008509

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@]([H])(COC(=O)CCC\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/C48H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-23,26-29,32-35,46H,6-7,9,11-13,18-19,24-25,30-31,36-45H2,1-5H3/b10-8-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-/t46-/m1/s1

> <INCHI_KEY>
JYWXVFXGOBTFQZ-RHOQSXGDSA-N

> <FORMULA>
C48H78NO8P

> <MOLECULAR_WEIGHT>
828.1086

> <EXACT_MASS>
827.546504989

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
95.63426863997975

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.45

> <JCHEM_LOGP>
8.413050789194921

> <ALOGPS_LOGS>
-7.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064465483

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744276955093055

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
262.7225000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.84e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008509

> <GENERIC_NAME>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,14Z))

$$$$