Mrv0541 02251204252D          

 64 64  0  0  1  0            999 V2000
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   15.0039   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.5775   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB026994

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h8,10-11,13-14,16-18,20-21,39,42-47,50-54H,3-7,9,12,15,19,22-38H2,1-2H3,(H,55,56)/t39-,42?,43-,44?,45?,46?,47-/m1/s1

> <INCHI_KEY>
DMWGXPQFZLCNSP-OXRHWTJRSA-N

> <FORMULA>
C47H81O13P

> <MOLECULAR_WEIGHT>
885.112

> <EXACT_MASS>
884.54147919

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
101.583609554883

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-(docosa-10,13,16-trienoyloxy)-3-(hexadeca-9,12-dienoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
7.07

> <JCHEM_LOGP>
9.851859596666667

> <ALOGPS_LOGS>
-6.21

> <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>
243.75680000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.45e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(docosa-10,13,16-trienoyloxy)-3-(hexadeca-9,12-dienoyloxy)propoxy[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB026994

> <GENERIC_NAME>
PI(16:2(9Z,12Z)/22:3(10Z,13Z,16Z))

$$$$