Mrv1652303252017092D          

 63 62  0  0  1  0            999 V2000
   22.5968   -3.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9217   -3.5849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2465   -3.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2719   -3.5849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5713   -3.5849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3949   -4.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9470   -3.1952    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.5572   -2.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3368   -3.8703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6221   -2.8054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2972   -3.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9723   -2.8054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.6475   -3.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5094   -4.3942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.2853   -2.7687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5487   -2.1205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3603   -2.1205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7107   -3.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4252   -3.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1397   -3.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8541   -3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5686   -3.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2831   -3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9976   -3.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7121   -3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4265   -3.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1411   -3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8555   -3.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5700   -3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2845   -3.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9990   -3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7135   -3.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4279   -3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1424   -3.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8569   -3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8569   -2.3474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -4.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3907   -4.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1052   -4.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8197   -4.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5342   -4.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2486   -4.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9631   -4.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6776   -4.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3921   -4.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1066   -4.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8210   -4.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5355   -4.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500   -4.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9645   -4.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6790   -4.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3935   -4.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1079   -4.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8224   -4.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5369   -4.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2513   -4.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9659   -4.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6803   -5.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0254   -3.1333    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.7655   -3.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3900   -2.3932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6608   -3.8734    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
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 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
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 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
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 54 55  1  0  0  0  0
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 56 57  1  0  0  0  0
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 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>
BMDB0096750

> <DATABASE_NAME>
bmdb

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

> <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/h5,7,11,13,17,19,21-22,26,28,43-44,47H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-42H2,1-2H3,(H,53,54)(H2,50,51,52)/b7-5-,13-11-,19-17-,22-21-,28-26-/t43-,44+/m0/s1

> <INCHI_KEY>
BNISAWZRLIKREH-IFCQHGPPSA-N

> <FORMULA>
C46H82O13P2

> <MOLECULAR_WEIGHT>
905.083

> <EXACT_MASS>
904.523065734

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
101.549194789673

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-3-({[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid

> <ALOGPS_LOGP>
7.93

> <JCHEM_LOGP>
12.560426524666664

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.0402061436989327

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.354879296415124

> <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>
4.36e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-(octadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096750

> <GENERIC_NAME>
PGP(18:0/22:5(7Z,10Z,13Z,16Z,19Z))

$$$$