Mrv0541 02251202472D          

 64 64  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
FDB027095

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C47H87O13P/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/h11,13,17-18,39,42-47,50-54H,3-10,12,14-16,19-38H2,1-2H3,(H,55,56)/t39-,42?,43-,44?,45?,46?,47-/m1/s1

> <INCHI_KEY>
WCMFLJINGZIEAR-OXRHWTJRSA-N

> <FORMULA>
C47H87O13P

> <MOLECULAR_WEIGHT>
891.1596

> <EXACT_MASS>
890.588429382

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
105.07425876381662

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.95

> <JCHEM_LOGP>
10.937624566666667

> <ALOGPS_LOGS>
-6.42

> <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>
240.40700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.35e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB027095

> <GENERIC_NAME>
PI(22:2(13Z,16Z)/16:0)

$$$$