Mrv0541 02251200022D
104103 0 0 1 0 999 V2000
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M END
> <DATABASE_ID>
FDB027446
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](COC(=O)CCCCCCCC=CCCCCCCCC)(COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C83H142O17P2/c1-5-9-13-17-21-25-29-33-36-37-38-39-42-45-48-52-56-60-64-68-81(86)94-74-79(100-83(88)70-66-62-58-54-50-46-41-35-31-27-23-19-15-11-7-3)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(99-82(87)69-65-61-57-53-49-43-32-28-24-20-16-12-8-4)73-93-80(85)67-63-59-55-51-47-44-40-34-30-26-22-18-14-10-6-2/h9,13,21,23,25,27-28,32-36,38-41,45,48,56,60,77-79,84H,5-8,10-12,14-20,22,24,26,29-31,37,42-44,46-47,49-55,57-59,61-76H2,1-4H3,(H,89,90)(H,91,92)/t77?,78-,79-/m1/s1
> <INCHI_KEY>
WIHAJDMXLPZKNX-FIDHOYNDSA-N
> <FORMULA>
C83H142O17P2
> <MOLECULAR_WEIGHT>
1473.9529
> <EXACT_MASS>
1472.972226142
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
174.87579805128007
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-3-(docosa-4,7,10,13,16,19-hexaenoyloxy)-2-(octadeca-9,12-dienoyloxy)propoxy][3-({[(2R)-2-(hexadec-9-enoyloxy)-3-(octadec-9-enoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphinic acid
> <ALOGPS_LOGP>
9.25
> <JCHEM_LOGP>
24.53958714466667
> <ALOGPS_LOGS>
-7.26
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
2.191804358215197
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5897376143163378
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4105029523385797
> <JCHEM_POLAR_SURFACE_AREA>
236.94999999999996
> <JCHEM_REFRACTIVITY>
427.27769999999975
> <JCHEM_ROTATABLE_BOND_COUNT>
78
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.09e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(docosa-4,7,10,13,16,19-hexaenoyloxy)-2-(octadeca-9,12-dienoyloxy)propoxy(3-{[(2R)-2-(hexadec-9-enoyloxy)-3-(octadec-9-enoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB027446
> <GENERIC_NAME>
CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/18:1(9Z)/16:1(9Z))
$$$$