Mrv1572004271600342D          

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M  END
> <DATABASE_ID>
CHEM040875

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCC(=O)O[C@]([H])(COC(=O)CCCCCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC)COP(O)(=O)OC[C@]([H])(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C48H76NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24-25,27-28,30,34,36,44-45H,3-4,6,8-10,15-16,21,23,26,29,31-33,35,37-43,49H2,1-2H3,(H,52,53)(H,54,55)/b7-5+,13-11+,14-12+,19-17+,20-18+,24-22+,27-25+,30-28+,36-34+/t44-,45+/m1/s1

> <INCHI_KEY>
QPQIUVRFRMEHGI-QKDZUJMMSA-N

> <FORMULA>
C48H76NO10P

> <MOLECULAR_WEIGHT>
858.107

> <EXACT_MASS>
857.520684649

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
98.01676225349055

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({[(2R)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
5.11

> <JCHEM_LOGP>
10.681898505585949

> <ALOGPS_LOGS>
-7.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.178396015626225

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.468033999151967

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850063

> <JCHEM_POLAR_SURFACE_AREA>
171.67999999999998

> <JCHEM_REFRACTIVITY>
252.89320000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.96e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[(2R)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]propoxy(hydroxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PS(20:3(8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

$$$$