Mrv1652303252017142D          

 59 58  0  0  1  0            999 V2000
   21.5824   -3.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9074   -3.5869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2322   -3.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2576   -3.5869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5571   -3.5869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3805   -4.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9327   -3.1971    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.5430   -2.5219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3225   -3.8722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6079   -2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2829   -3.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9581   -2.8073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.6332   -3.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4951   -4.3962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2710   -2.7706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5344   -2.1224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3460   -2.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6964   -3.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4109   -3.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1253   -3.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8399   -3.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5543   -3.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2689   -3.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9833   -3.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6978   -3.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4123   -3.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1267   -3.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8412   -3.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5557   -3.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2703   -3.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9847   -3.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6992   -3.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4137   -3.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1281   -3.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8426   -3.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8426   -2.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5198   -4.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2343   -4.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9488   -4.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6633   -4.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3778   -4.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0923   -4.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8068   -4.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5213   -4.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2357   -4.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9502   -4.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6647   -4.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3792   -4.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0937   -4.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8082   -4.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5227   -4.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2371   -4.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9516   -4.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6661   -4.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6661   -5.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0111   -3.1352    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.7511   -3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3757   -2.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6465   -3.8752    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  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  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
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
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 48 47  1  0  0  0  0
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 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
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  6 54  1  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>
BMDB0096804

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H72O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,24,26,39-40,43H,3-4,6,8-10,15-16,21-23,25,27-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b7-5-,13-11-,14-12-,19-17-,20-18-,26-24-/t39-,40+/m0/s1

> <INCHI_KEY>
RYPJVVOOMFSZDR-ZRQQEKEJSA-N

> <FORMULA>
C42H72O13P2

> <MOLECULAR_WEIGHT>
846.9608

> <EXACT_MASS>
846.444815414

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
92.75194917284621

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid

> <ALOGPS_LOGP>
6.88

> <JCHEM_LOGP>
10.420230208

> <ALOGPS_LOGS>
-5.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.0402061436989314

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3548792964151186

> <JCHEM_PKA_STRONGEST_BASIC>
-3.410499386302644

> <JCHEM_POLAR_SURFACE_AREA>
195.35

> <JCHEM_REFRACTIVITY>
231.2854000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-{[hydroxy((2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy)phosphoryl]oxy}propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096804

> <GENERIC_NAME>
PGP(18:3(9Z,12Z,15Z)/18:3(6Z,9Z,12Z))

$$$$