Mrv0541 02231221572D          

 53 52  0  0  1  0            999 V2000
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   15.9369   -8.7800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.3819   -8.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0964   -8.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8108   -8.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6687   -8.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8121   -8.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0  0  0  0
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  2  6  1  6  0  0  0
  4  7  1  0  0  0  0
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 32  5  1  0  0  0  0
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 43 42  2  0  0  0  0
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 49 48  1  0  0  0  0
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 51 50  1  0  0  0  0
 52 51  2  0  0  0  0
  6 51  1  0  0  0  0
  2 53  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008008

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCC\C=C/CCCCCCCC(=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/C42H76NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-21,40H,6-7,9,11-13,15,18,22-39H2,1-5H3/b10-8-,16-14-,19-17-,21-20-/t40-/m1/s1

> <INCHI_KEY>
MMUCLZZSNHBNFL-KBTBXKTRSA-N

> <FORMULA>
C42H76NO8P

> <MOLECULAR_WEIGHT>
754.0285

> <EXACT_MASS>
753.530854925

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
89.98276721066034

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.29

> <JCHEM_LOGP>
7.555247082528254

> <ALOGPS_LOGS>
-7.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169755

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
229.5335000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008008

> <GENERIC_NAME>
PC(16:1(9Z)/18:3(9Z,12Z,15Z))

$$$$