Mrv0541 02231222482D          

 61 60  0  0  1  0            999 V2000
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   19.1583   -8.6327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   19.1583   -9.4470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2739   -8.2256    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.6811   -8.9307    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   21.9791   -7.8184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6019   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3164   -8.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2978   -9.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0123   -9.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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  7  9  2  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  2  0  0  0  0
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 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  1  0  0  0  0
 59 58  1  0  0  0  0
 60 59  2  0  0  0  0
  6 59  1  0  0  0  0
  2 61  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008763

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H96NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-28-21-19-17-15-13-11-9-7-2/h15,17,21,28,48H,6-14,16,18-20,22-27,29-47H2,1-5H3/b17-15-,28-21-/t48-/m1/s1

> <INCHI_KEY>
IIGQXTIUKKRHCT-WPYVRAPFSA-N

> <FORMULA>
C50H96NO8P

> <MOLECULAR_WEIGHT>
870.2729

> <EXACT_MASS>
869.687355565

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
109.74828869747769

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(tetracosanoyloxy)propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
6.65

> <JCHEM_LOGP>
11.835639715861586

> <ALOGPS_LOGS>
-7.65

> <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>
264.10830000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008763

> <GENERIC_NAME>
PC(24:0/18:2(9Z,12Z))

$$$$