Mrv0541 02251203382D          

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M  END
> <DATABASE_ID>
FDB027205

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)(COP(O)(=O)O[C@@]1([H])C(O)C(O)C(O)[C@@]([H])(OP(O)(O)=O)C1O)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H80O16P2/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h5,7,11,13,17-18,20,22,37,40-45,48-51H,3-4,6,8-10,12,14-16,19,21,23-36H2,1-2H3,(H,55,56)(H2,52,53,54)/t37-,40?,41?,42?,43?,44-,45+/m1/s1

> <INCHI_KEY>
KDLPJBBGAUMNAE-XVAPLQSISA-N

> <FORMULA>
C45H80O16P2

> <MOLECULAR_WEIGHT>
939.0546

> <EXACT_MASS>
938.492159536

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
101.86701116695077

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1R,3S)-3-({[(2R)-2-(hexadecanoyloxy)-3-(icosa-8,11,14,17-tetraenoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
6.37

> <JCHEM_LOGP>
9.201077892000002

> <ALOGPS_LOGS>
-5.13

> <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>
244.31110000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,3S)-3-{[(2R)-2-(hexadecanoyloxy)-3-(icosa-8,11,14,17-tetraenoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB027205

> <GENERIC_NAME>
PIP(20:4(8Z,11Z,14Z,17Z)/16:0)

$$$$