PC(18:3(10,12,15)-OH(9)/14:0)
  Mrv1652309142108012D          

 52 51  0  0  1  0            999 V2000
   -3.8020    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    0.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447    0.7720    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    1.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679    0.0575    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0969    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824    0.3590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6679    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699   -0.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -0.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988    1.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132    0.7721    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2007    0.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744    1.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3277    0.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2262    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9403    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6544    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3686    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0827    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7968    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5109    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2250    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2250    1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9391    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6532    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3673    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0815    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7956    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5097    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2239    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9380    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6521    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -1.9679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2236   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9377   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6518   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3660   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0801   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5083   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2225   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9366   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6507   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3648   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0789   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7930   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  7  9  1  1  0  0  0
  7 10  1  0  0  0  0
  8  7  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11  3  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 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  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  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  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  CHG  2   5  -1  14   1
M  END
> <DATABASE_ID>
HMDB0285673

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H74NO9P/c1-6-8-10-12-14-15-16-17-19-23-28-32-40(44)50-38(36-49-51(45,46)48-34-33-41(3,4)5)35-47-39(43)31-27-24-20-22-26-30-37(42)29-25-21-18-13-11-9-7-2/h9,11,18,21,25,29,37-38,42H,6-8,10,12-17,19-20,22-24,26-28,30-36H2,1-5H3/b11-9+,21-18+,29-25+/t37?,38-/m1/s1

> <INCHI_KEY>
SISUQRFZSRIWEI-GTALXIRMSA-N

> <FORMULA>
C40H74NO9P

> <MOLECULAR_WEIGHT>
744.004

> <EXACT_MASS>
743.510119965

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
89.86128154804437

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-{[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy}-2-(tetradecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
5.7972203421949215

> <ALOGPS_LOGS>
-7.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.795677819372834

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8552181509351682

> <JCHEM_PKA_STRONGEST_BASIC>
-1.57612851784266

> <JCHEM_POLAR_SURFACE_AREA>
131.42000000000002

> <JCHEM_REFRACTIVITY>
220.73040000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.69e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-{[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy}-2-(tetradecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0285673

> <GENERIC_NAME>
PC(18:3(10,12,15)-OH(9)/14:0)

$$$$