Mrv0541 02251205452D          

 62 62  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
FDB027083

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](COC(=O)CCCC=CCC=CCC=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/C45H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(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)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,25,27,37,40-45,48-52H,3-10,12,14-16,19,21,23-24,26,28-36H2,1-2H3,(H,53,54)/t37-,40?,41-,42?,43?,44?,45-/m1/s1

> <INCHI_KEY>
WPXXYOUAQYYXER-SNXKPFKBSA-N

> <FORMULA>
C45H79O13P

> <MOLECULAR_WEIGHT>
859.0747

> <EXACT_MASS>
858.525829126

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
97.8456415667899

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-(hexadecanoyloxy)-3-(icosa-5,8,11,14-tetraenoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
7.02

> <JCHEM_LOGP>
9.324643923333337

> <ALOGPS_LOGS>
-6.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.360530531715522

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.833255246203132

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6458130204247565

> <JCHEM_POLAR_SURFACE_AREA>
209.50999999999996

> <JCHEM_REFRACTIVITY>
233.43820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.59e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(hexadecanoyloxy)-3-(icosa-5,8,11,14-tetraenoyloxy)propoxy[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB027083

> <GENERIC_NAME>
PI(20:4(5Z,8Z,11Z,14Z)/16:0)

$$$$