Mrv0541 02251205402D          

 62 62  0  0  1  0            999 V2000
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   11.4315   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0039   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   32.8657   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0091   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0091    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7235    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   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
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M  END
> <DATABASE_ID>
FDB027037

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCC=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/C45H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,37,40-45,48-52H,3-10,12,14-16,18,20-36H2,1-2H3,(H,53,54)/t37-,40?,41-,42?,43?,44?,45-/m1/s1

> <INCHI_KEY>
AXGVJUACAGEWGQ-SNXKPFKBSA-N

> <FORMULA>
C45H83O13P

> <MOLECULAR_WEIGHT>
863.1065

> <EXACT_MASS>
862.557129254

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
100.83674754750758

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-(octadeca-9,12-dienoyloxy)-2-(octadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
7.62

> <JCHEM_LOGP>
10.04848723666667

> <ALOGPS_LOGS>
-6.17

> <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>
231.20500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.86e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(octadeca-9,12-dienoyloxy)-2-(octadecanoyloxy)propoxy[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB027037

> <GENERIC_NAME>
PI(18:2(9Z,12Z)/18:0)

$$$$