Mrv0541 02251206422D          

 66 66  0  0  1  0            999 V2000
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.0065   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -5.3625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.4025   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7525   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.8631   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7197   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6756   -6.7433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1519   -5.8248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  6  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
 24 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
 31 30  1  4  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  4  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  4  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  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 21 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 49 52  1  0  0  0  0
 53 52  1  1  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  1  0  0  0
 60 62  1  0  0  0  0
 53 62  1  0  0  0  0
 62 63  1  0  0  0  0
 21 64  1  1  0  0  0
 53 65  1  6  0  0  0
 60 66  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB027105

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](COC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC)(COP(O)(=O)O[C@@]1([H])C(O)C(O)C(O)[C@@]([H])(O)C1O)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,25,27,41,44-49,52-56H,3-10,12,14-16,18,20,23-24,26,28-40H2,1-2H3,(H,57,58)/t41-,44?,45-,46?,47?,48?,49-/m1/s1

> <INCHI_KEY>
CRHVNDIIVMMHRQ-VEAHQXLZSA-N

> <FORMULA>
C49H87O13P

> <MOLECULAR_WEIGHT>
915.181

> <EXACT_MASS>
914.588429382

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
107.25108817548639

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-(docosa-7,10,13,16-tetraenoyloxy)-2-(octadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
7.91

> <JCHEM_LOGP>
11.102918583333338

> <ALOGPS_LOGS>
-6.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.360530531715522

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.83325524620329

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6458130204247565

> <JCHEM_POLAR_SURFACE_AREA>
209.50999999999996

> <JCHEM_REFRACTIVITY>
251.84220000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.68e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(docosa-7,10,13,16-tetraenoyloxy)-2-(octadecanoyloxy)propoxy[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB027105

> <GENERIC_NAME>
PI(22:4(7Z,10Z,13Z,16Z)/18:0)

$$$$