Mrv0541 02251207252D          

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M  END
> <DATABASE_ID>
FDB027164

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCC=CCCCCCCCC)(COP(O)(=O)O[C@@]1([H])C(O)C(O)C(O)[C@@]([H])(OP(O)(O)=O)C1O)OC(=O)CCCC=CCC=CCC=CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C47H84O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h17-19,21-22,24,28,30,39,42-47,50-53H,3-16,20,23,25-27,29,31-38H2,1-2H3,(H,57,58)(H2,54,55,56)/t39-,42?,43?,44?,45?,46-,47+/m1/s1

> <INCHI_KEY>
SBTOWWNSWNYKNB-CSDMGBHBSA-N

> <FORMULA>
C47H84O16P2

> <MOLECULAR_WEIGHT>
967.1078

> <EXACT_MASS>
966.523459664

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
107.89445338353684

> <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)-2-(icosa-5,8,11-trienoyloxy)-3-(octadec-9-enoyloxy)propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
6.81

> <JCHEM_LOGP>
10.090215222000001

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9166523982542731

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0756803498311571

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6477611462617663

> <JCHEM_POLAR_SURFACE_AREA>
256.03999999999996

> <JCHEM_REFRACTIVITY>
253.51310000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy(2R)-2-(icosa-5,8,11-trienoyloxy)-3-(octadec-9-enoyloxy)propoxyphosphoryl]oxy}cyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB027164

> <GENERIC_NAME>
PIP(18:1(9Z)/20:3(5Z,8Z,11Z))

$$$$