Mrv1652303252017082D          

 57 56  0  0  1  0            999 V2000
   21.1662   -3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4910   -3.5898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.8159   -3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8413   -3.5898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1407   -3.5898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9642   -4.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5164   -3.2000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.1266   -2.5248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9062   -3.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1915   -2.8102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8666   -3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5417   -2.8102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.2169   -3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0788   -4.3991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8547   -2.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1181   -2.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9297   -2.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7092   -3.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4236   -3.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1381   -3.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8526   -3.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5670   -3.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2815   -3.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9960   -3.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7104   -3.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4249   -3.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1394   -3.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8539   -3.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5684   -3.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2829   -3.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9973   -3.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7118   -3.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4263   -3.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4263   -2.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1036   -4.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8180   -4.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5325   -4.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2470   -4.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9614   -4.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6760   -4.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3904   -4.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1049   -4.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8194   -4.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5338   -4.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2484   -4.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9628   -4.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6774   -4.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3918   -4.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1063   -4.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8208   -4.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5352   -4.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2497   -4.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.5948   -3.1381    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.3349   -3.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9594   -2.3980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2301   -3.8782    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
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 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
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 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
 36 35  1  0  0  0  0
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 48 47  1  0  0  0  0
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 51 50  1  0  0  0  0
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  6 52  1  0  0  0  0
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 56 54  1  0  0  0  0
 57 54  1  0  0  0  0
 15 54  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096734

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H74O13P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(43)53-38(36-52-55(47,48)51-34-37(41)33-50-54(44,45)46)35-49-39(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13-14,16-18,37-38,41H,3-10,12,15,19-36H2,1-2H3,(H,47,48)(H2,44,45,46)/b13-11-,16-14-,18-17-/t37-,38+/m0/s1

> <INCHI_KEY>
NIARWGBRSLNJEA-IEVJMAIKSA-N

> <FORMULA>
C40H74O13P2

> <MOLECULAR_WEIGHT>
824.9553

> <EXACT_MASS>
824.460465478

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
91.17629793019424

> <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-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid

> <ALOGPS_LOGP>
6.95

> <JCHEM_LOGP>
10.616857848000002

> <ALOGPS_LOGS>
-5.94

> <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>
218.73360000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.56e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096734

> <GENERIC_NAME>
PGP(16:1(9Z)/18:2(9Z,12Z))

$$$$