Mrv1652303252017092D          

 63 62  0  0  1  0            999 V2000
   22.6022   -3.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9271   -3.5882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2520   -3.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2774   -3.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5769   -3.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4003   -4.3678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9524   -3.1984    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.5627   -2.5232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3423   -3.8735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6276   -2.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3027   -3.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9779   -2.8086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.6530   -3.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5149   -4.3975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.2908   -2.7719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5542   -2.1237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3658   -2.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7162   -3.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4306   -3.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1451   -3.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8596   -3.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5741   -3.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2886   -3.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031   -3.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7176   -3.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4321   -3.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1465   -3.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8610   -3.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5755   -3.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2900   -3.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0045   -3.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7190   -3.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4335   -3.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1479   -3.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8624   -3.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8624   -2.3507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6817   -4.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962   -4.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1107   -4.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8252   -4.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5396   -4.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2541   -4.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9686   -4.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6831   -4.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3976   -4.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1121   -4.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8266   -4.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5410   -4.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2555   -4.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9700   -4.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6844   -4.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3989   -4.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1134   -4.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8280   -4.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5424   -4.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2569   -4.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9714   -4.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6859   -4.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6859   -5.6053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0309   -3.1365    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.7709   -3.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3955   -2.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6663   -3.8765    0.0000 O   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
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
  2 14  1  1  0  0  0
 13 15  1  0  0  0  0
 12 16  1  6  0  0  0
 12 17  1  1  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
  5 35  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58  6  1  0  0  0  0
 58 59  2  0  0  0  0
 61 60  2  0  0  0  0
 62 60  1  0  0  0  0
 63 60  1  0  0  0  0
 15 60  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096749

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C46H82O13P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(49)59-44(42-58-61(53,54)57-40-43(47)39-56-60(50,51)52)41-55-45(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,32,34,43-44,47H,3-10,12,14-16,18,20,23-25,27,29-31,33,35-42H2,1-2H3,(H,53,54)(H2,50,51,52)/b13-11-,19-17-,22-21-,28-26-,34-32-/t43-,44+/m0/s1

> <INCHI_KEY>
IUAJYEYWYJINHM-NITOSIMZSA-N

> <FORMULA>
C46H82O13P2

> <MOLECULAR_WEIGHT>
905.083

> <EXACT_MASS>
904.523065734

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
101.7739558853944

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-3-({[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid

> <ALOGPS_LOGP>
8.00

> <JCHEM_LOGP>
12.560426524666664

> <ALOGPS_LOGS>
-6.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.04020614366377

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3548792963912315

> <JCHEM_PKA_STRONGEST_BASIC>
-3.410499386302644

> <JCHEM_POLAR_SURFACE_AREA>
195.35

> <JCHEM_REFRACTIVITY>
248.5728000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-(octadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096749

> <GENERIC_NAME>
PGP(18:0/22:5(4Z,7Z,10Z,13Z,16Z))

$$$$