Mrv1572004261616082D          

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M  END
> <DATABASE_ID>
CHEM039336

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCC(=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)CCCCCCC\C([H])=C(/[H])CCCCCCCC

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

> <INCHI_KEY>
SHJWDUGSPVAPPV-YUBUJKAPSA-N

> <FORMULA>
C47H82O16P2

> <MOLECULAR_WEIGHT>
965.105

> <EXACT_MASS>
964.507810556

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
106.60797485632447

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-3-[(8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]-2-[(9E)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
6.57

> <JCHEM_LOGP>
9.728293565333335

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9166523982543264

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0756803498311691

> <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>
4.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-3-[(8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]-2-[(9E)-octadec-9-enoyloxy]propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PIP(20:4(8Z,11Z,14Z,17Z)/18:1(9Z))

$$$$