PG(18:1(9Z)/14:0)
  Mrv1572009081520592D          
Structure generated using tools available at www.lipidmaps.org
 51 50  0  0  0  0            999 V2000
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   -1.5899    0.3608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.7206    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0005   -0.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8795    0.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1691    0.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    0.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2996   -0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100    0.3437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7204   -0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416    0.6481    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797    0.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7444   -1.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4546   -0.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    0.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4308    0.3435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1707   -0.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8865   -0.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6024   -0.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3182   -0.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0340   -0.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7499   -0.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4657   -0.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1816   -0.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8974   -0.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6132   -0.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3291   -0.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0449   -0.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1470    0.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8628    0.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5787    0.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0104    0.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7262    0.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4420    0.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1579    0.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.3054    0.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0213    0.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7371    0.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4529    0.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1688    0.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8846    0.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  2  8  1  6  0  0  0
  2  7  1  1  0  0  0
 10  2  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
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 19  8  1  0  0  0  0
 16 11  1  0  0  0  0
 14 22  1  1  0  0  0
 14  1  1  6  0  0  0
 15 23  1  0  0  0  0
 21 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
 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
  9 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
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 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
M  END
> <DATABASE_ID>
M2MDB006380

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C38H73O10P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-19-14-12-10-8-6-4-2/h16-17,35-36,39-40H,3-15,18-34H2,1-2H3,(H,43,44)/b17-16-/t35-,36+/m0/s1

> <INCHI_KEY>
FBARYMBEIJYCAX-XONOHRBRSA-N

> <FORMULA>
C38H73O10P

> <MOLECULAR_WEIGHT>
720.966

> <EXACT_MASS>
720.494135549

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
86.33251509118156

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(tetradecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.74

> <JCHEM_LOGP>
10.575129862666666

> <ALOGPS_LOGS>
-6.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908404

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82

> <JCHEM_REFRACTIVITY>
196.4255

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy((2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(tetradecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
