Mrv1652303302020142D          

 55 54  0  0  1  0            999 V2000
   18.2136   -9.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5083  -10.1354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   20.3291   -9.3211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0342   -9.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7394   -9.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0972   -8.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1498  -10.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2374  -10.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519   -9.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664  -10.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3808   -9.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953  -10.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5243   -9.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2388  -10.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9533   -9.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6677   -9.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3822  -10.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0967   -9.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8112  -10.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5257   -9.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2401  -10.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6691  -10.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3835   -9.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3835   -8.8979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4841  -10.8332    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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 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
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  2  0  0  0  0
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 41 40  1  0  0  0  0
 42 41  2  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  2  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  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  2  0  0  0  0
  6 53  1  0  0  0  0
  2 55  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
CDB001256

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-23,42H,6-8,10,12-13,18-19,24-41H2,1-5H3/b11-9-,16-14-,17-15-,22-20-,23-21-/t42-/m1/s1

> <INCHI_KEY>
HZGAVPNEGHQJID-UNBCHYIMSA-N

> <FORMULA>
C44H78NO8P

> <MOLECULAR_WEIGHT>
780.0658

> <EXACT_MASS>
779.546504989

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
92.50624031524059

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphono]oxy}ethyl)azanium

> <ALOGPS_LOGP>
5.53

> <JCHEM_LOGP>
8.082462755861588

> <ALOGPS_LOGS>
-7.43

> <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>
239.8521000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.08e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphono]oxy}ethyl)azanium

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001256

> <GENERIC_NAME>
1-18:2-2-18:3-phosphatidylcholine

$$$$