Mrv1652303302020132D          

 59 58  0  0  1  0            999 V2000
   21.5839   -3.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9089   -3.5905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2338   -3.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2591   -3.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5586   -3.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3820   -4.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9341   -3.2006    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.5444   -2.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3240   -3.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6093   -2.8108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2844   -3.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9595   -2.8108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.6347   -3.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4966   -4.3997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2725   -2.7741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5359   -2.1260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3475   -2.1260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6982   -3.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4126   -3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1271   -3.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8416   -3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5560   -3.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2706   -3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9850   -3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6995   -3.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4139   -3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1284   -3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8428   -3.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5573   -3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2718   -3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9862   -3.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7008   -3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4152   -3.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1297   -3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8442   -3.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8442   -2.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5216   -4.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2360   -4.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9505   -4.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6650   -4.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3795   -4.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0940   -4.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8084   -4.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5229   -4.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2374   -4.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9518   -4.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6663   -4.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3807   -4.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0952   -4.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8099   -4.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5242   -4.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2387   -4.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9532   -4.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6676   -4.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6676   -5.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0125   -3.1387    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.7526   -3.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3770   -2.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6480   -3.8788    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  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  2  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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 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  2  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  2  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  2  0  0  0  0
  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>
FDB029569

> <DATABASE_NAME>
foodb

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

> <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/h6,8,11-14,17-20,23,25,39-40,43H,3-5,7,9-10,15-16,21-22,24,26-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b8-6-,13-11-,14-12-,19-17-,20-18-,25-23-/t39-,40+/m0/s1

> <INCHI_KEY>
ZJHYYYMMMZELQG-RYYNODHJSA-N

> <FORMULA>
C42H72O13P2

> <MOLECULAR_WEIGHT>
846.9608

> <EXACT_MASS>
846.444815414

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
92.35191913992908

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-hydroxy-3-({hydroxy[(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-2-[(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>
1.31e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029569

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

$$$$