Mrv1652303252017082D          

 59 58  0  0  1  0            999 V2000
   21.8888   -3.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2137   -3.5853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5386   -3.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5640   -3.5853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8634   -3.5853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6869   -4.3649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2390   -3.1956    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.8493   -2.5204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6288   -3.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9142   -2.8058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5893   -3.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2645   -2.8058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.9396   -3.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8015   -4.3946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5774   -2.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8408   -2.1208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6524   -2.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4318   -3.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1463   -3.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8608   -3.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5753   -3.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2898   -3.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0042   -3.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7187   -3.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4332   -3.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1476   -3.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8621   -3.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5766   -3.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2910   -3.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0055   -3.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7200   -3.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4345   -3.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1490   -3.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1490   -2.3478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -4.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1116   -4.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8262   -4.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5406   -4.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2552   -4.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9695   -4.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6842   -4.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3985   -4.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1132   -4.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8275   -4.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5421   -4.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2564   -4.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9710   -4.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6854   -4.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4000   -4.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1143   -4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8290   -4.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5434   -4.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2580   -4.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9723   -4.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9721   -5.6022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3175   -3.1337    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.0575   -3.4983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6820   -2.3936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9529   -3.8738    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  6  1  0  0  0  0
 54 55  2  0  0  0  0
 57 56  2  0  0  0  0
 58 56  1  0  0  0  0
 59 56  1  0  0  0  0
 15 56  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096738

> <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)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H74O13P2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(45)55-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)37-51-41(44)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13-14,16-18,20,22,26,28,39-40,43H,3-10,12,15,19,21,23-25,27,29-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b13-11-,16-14-,18-17-,22-20-,28-26-/t39-,40+/m0/s1

> <INCHI_KEY>
NTQLGVPKRSFHIQ-JHDARNQCSA-N

> <FORMULA>
C42H74O13P2

> <MOLECULAR_WEIGHT>
848.9767

> <EXACT_MASS>
848.460465478

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
93.2124401134254

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-3-({[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid

> <ALOGPS_LOGP>
7.13

> <JCHEM_LOGP>
10.782151864666666

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.040206143698788

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3548792964147385

> <JCHEM_PKA_STRONGEST_BASIC>
-3.410499386302644

> <JCHEM_POLAR_SURFACE_AREA>
195.35

> <JCHEM_REFRACTIVITY>
230.16880000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.45e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096738

> <GENERIC_NAME>
PGP(16:1(9Z)/20:4(5Z,8Z,11Z,14Z))

$$$$