Mrv0541 02231222342D          

 59 58  0  0  1  0            999 V2000
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   18.4217   -8.6327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7166   -8.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8321   -8.6327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4217   -9.4470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5373   -8.2256    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.9445   -8.9307    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.1302   -7.5203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2425   -7.8184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9476   -8.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6528   -7.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3580   -8.2256    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   24.0106   -7.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0632   -8.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4364   -8.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1508   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653   -8.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5798   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2942   -8.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7232   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4377   -8.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1522   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8667   -8.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5811   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2956   -8.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0101   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7245   -8.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4390   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1535   -8.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5825   -8.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2969   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5612   -9.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2756   -9.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9901   -9.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8480   -9.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7073  -10.6845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1912   -9.2715    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 16  1  0  0  0  0
 17 18  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  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
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  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 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
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  2  0  0  0  0
 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  1  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>
BMDB0008567

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H88NO8P/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/h9,11,15,17,20-22,26,46H,6-8,10,12-14,16,18-19,23-25,27-45H2,1-5H3/b11-9-,17-15-,22-20-,26-21-/t46-/m1/s1

> <INCHI_KEY>
FHUAYOMRHXZKHT-JUGJLYODSA-N

> <FORMULA>
C48H88NO8P

> <MOLECULAR_WEIGHT>
838.188

> <EXACT_MASS>
837.624755309

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
102.70859417157874

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(13Z)-docos-13-enoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.32

> <JCHEM_LOGP>
10.222659072528254

> <ALOGPS_LOGS>
-7.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169722

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
257.13950000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.72e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008567

> <GENERIC_NAME>
PC(22:1(13Z)/18:3(9Z,12Z,15Z))

$$$$