Mrv1572004261616102D          

 82 82  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
CHEM039342

> <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])CCCCCC(=O)OC[C@]([H])(COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(OP(O)(O)=O)C1([H])O)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C47H82O16P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(48)59-37-39(61-41(49)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h5,7,11,13,17-18,20-21,24-25,39,42-47,50-53H,3-4,6,8-10,12,14-16,19,22-23,26-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b7-5+,13-11+,18-17+,21-20+,25-24+/t39-,42?,43?,44?,45?,46-,47+/m1/s1

> <INCHI_KEY>
PKRRHXBABWJYKG-DAOVWPMYSA-N

> <FORMULA>
C47H82O16P2

> <MOLECULAR_WEIGHT>
965.105

> <EXACT_MASS>
964.507810556

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
105.57813684476355

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1R,3S)-3-({[(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyloxy]-2-(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
6.60

> <JCHEM_LOGP>
9.728293565333335

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9166523982543264

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0756803498311687

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6477611462617663

> <JCHEM_POLAR_SURFACE_AREA>
256.03999999999996

> <JCHEM_REFRACTIVITY>
254.6297000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,3S)-3-{[(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyloxy]-2-(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PIP(22:5(7Z,10Z,13Z,16Z,19Z)/16:0)

$$$$