Mrv0541 02251205022D
106105 0 0 1 0 999 V2000
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M END
> <DATABASE_ID>
FDB027445
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCC=CCCCCCC)(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=CCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C85H146O17P2/c1-5-9-13-17-21-25-29-33-37-38-39-40-44-46-50-54-58-62-66-70-83(88)96-76-81(102-85(90)72-68-64-60-56-52-48-43-36-32-28-24-20-16-12-8-4)78-100-104(93,94)98-74-79(86)73-97-103(91,92)99-77-80(101-84(89)71-67-63-59-55-51-47-42-35-31-27-23-19-15-11-7-3)75-95-82(87)69-65-61-57-53-49-45-41-34-30-26-22-18-14-10-6-2/h9,13,21,24-26,28,30,33,35-37,39-40,42-43,46,50,58,62,79-81,86H,5-8,10-12,14-20,22-23,27,29,31-32,34,38,41,44-45,47-49,51-57,59-61,63-78H2,1-4H3,(H,91,92)(H,93,94)/t79?,80-,81-/m1/s1
> <INCHI_KEY>
ZMFSBNOASDKZND-NYTMHASESA-N
> <FORMULA>
C85H146O17P2
> <MOLECULAR_WEIGHT>
1502.0061
> <EXACT_MASS>
1501.00352627
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
178.701679182735
> <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][2-hydroxy-3-({hydroxy[(2R)-3-(octadec-11-enoyloxy)-2-(octadec-9-enoyloxy)propoxy]phosphoryl}oxy)propoxy]phosphinic acid
> <ALOGPS_LOGP>
9.29
> <JCHEM_LOGP>
25.428724474666666
> <ALOGPS_LOGS>
-7.28
> <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>
236.94999999999993
> <JCHEM_REFRACTIVITY>
436.4796999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
80
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.91e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(docosa-4,7,10,13,16,19-hexaenoyloxy)-2-(octadeca-9,12-dienoyloxy)propoxy(2-hydroxy-3-{[hydroxy(2R)-3-(octadec-11-enoyloxy)-2-(octadec-9-enoyloxy)propoxyphosphoryl]oxy}propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB027445
> <GENERIC_NAME>
CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/18:1(11Z)/18:1(9Z))
$$$$