Mrv1652312131717282D          

 62 62  0  0  1  0            999 V2000
   23.8991   -4.9210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.6156   -3.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3967   -4.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4515   -3.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7029   -4.9829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.9317   -4.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8473   -4.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9435   -3.9455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3633   -4.6975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0891   -4.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9994   -3.4081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9369   -3.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6042   -5.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8989   -5.7834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1938   -5.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1423   -5.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4886   -5.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0145   -5.2093    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.4217   -5.9144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6074   -4.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5252   -6.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3600   -6.4331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7701   -5.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4846   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1990   -5.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9136   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6280   -5.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3425   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0570   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7714   -5.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4859   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2004   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9149   -5.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6294   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3439   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0583   -5.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7728   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4873   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2017   -5.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9162   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6307   -5.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3452   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0597   -5.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7741   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7741   -4.5459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0937   -6.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8082   -6.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5226   -6.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2371   -6.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9516   -6.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6660   -6.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3805   -6.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0950   -6.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8094   -6.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5239   -6.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8107   -7.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
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  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
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  3 11  1  0  0  0  0
  6 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
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 61 21  1  0  0  0  0
 61 62  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB027104

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,24-25,39,42-47,50-54H,3-10,12,14-16,19,22-23,26-38H2,1-2H3,(H,55,56)/b13-11-,18-17-,21-20-,25-24-/t39-,42?,43-,44?,45?,46?,47-/m1/s1

> <INCHI_KEY>
BRQUDGADXJYXCW-AJBVXFDOSA-N

> <FORMULA>
C47H83O13P

> <MOLECULAR_WEIGHT>
887.1279

> <EXACT_MASS>
886.557129254

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
102.12992718559738

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.39

> <JCHEM_LOGP>
10.213781253333337

> <ALOGPS_LOGS>
-6.32

> <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>
242.64020000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.21e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB027104

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

$$$$