Mrv1652303252017082D          

 61 60  0  0  1  0            999 V2000
   22.5923   -3.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9172   -3.5857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2421   -3.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2674   -3.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5669   -3.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3904   -4.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9425   -3.1959    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.5528   -2.5207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3323   -3.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6177   -2.8061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2927   -3.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9679   -2.8061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.6431   -3.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5050   -4.3950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.2809   -2.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5443   -2.1212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3558   -2.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1353   -3.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8498   -3.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5643   -3.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2787   -3.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9932   -3.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7077   -3.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4222   -3.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1367   -3.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8511   -3.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5656   -3.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2801   -3.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9945   -3.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7090   -3.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4235   -3.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1379   -3.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8525   -3.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8525   -2.3482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6717   -4.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863   -4.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1008   -4.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8152   -4.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -4.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2442   -4.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9586   -4.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6731   -4.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3876   -4.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1021   -4.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8166   -4.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5311   -4.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2456   -4.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9601   -4.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6745   -4.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3890   -4.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1035   -4.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8180   -4.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5325   -4.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2469   -4.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9615   -4.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6759   -4.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6759   -5.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0209   -3.1340    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.7610   -3.4986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3855   -2.3939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6564   -3.8741    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
 18 19  1  0  0  0  0
 19 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  2  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  5  1  0  0  0  0
 33 34  2  0  0  0  0
 35 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
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56  6  1  0  0  0  0
 56 57  2  0  0  0  0
 59 58  2  0  0  0  0
 60 58  1  0  0  0  0
 61 58  1  0  0  0  0
 15 58  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096739

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H78O13P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(47)57-42(40-56-59(51,52)55-38-41(45)37-54-58(48,49)50)39-53-43(46)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13-14,16-18,20-21,24,26,41-42,45H,3-10,12,15,19,22-23,25,27-40H2,1-2H3,(H,51,52)(H2,48,49,50)/b13-11-,16-14-,18-17-,21-20-,26-24-/t41-,42+/m0/s1

> <INCHI_KEY>
BKBYKUVGHTVWGM-MCQYTGMZSA-N

> <FORMULA>
C44H78O13P2

> <MOLECULAR_WEIGHT>
877.0298

> <EXACT_MASS>
876.491765606

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
96.95399662673181

> <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)-docosa-7,10,13,16-tetraenoyloxy]-3-[(9Z)-hexadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid

> <ALOGPS_LOGP>
7.53

> <JCHEM_LOGP>
11.671289194666667

> <ALOGPS_LOGS>
-6.16

> <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>
239.37080000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-[(9Z)-hexadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096739

> <GENERIC_NAME>
PGP(16:1(9Z)/22:4(7Z,10Z,13Z,16Z))

$$$$