Mrv0541 02241223022D          

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M  END
> <DATABASE_ID>
YMDB01224

> <DATABASE_NAME>
YMDB

> <SMILES>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C37H71O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(38)47-27-29(49-31(39)26-24-22-20-18-16-14-12-10-8-6-4-2)28-48-51(45,46)50-37-35(43)33(41)32(40)34(42)36(37)44/h29,32-37,40-44H,3-28H2,1-2H3,(H,45,46)/t29-,32?,33-,34?,35?,36?,37-/m1/s1

> <INCHI_KEY>
LYBDVVBIMGTZMB-JJBQLUTRSA-N

> <FORMULA>
C37H71O13P

> <MOLECULAR_WEIGHT>
754.9256

> <EXACT_MASS>
754.46322887

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
87.37397592054597

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2,3-bis(tetradecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
7.215781230000002

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.360530531715522

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.83325524620329

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6458130204247565

> <JCHEM_POLAR_SURFACE_AREA>
209.51

> <JCHEM_REFRACTIVITY>
192.1638

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis(tetradecanoyloxy)propoxy[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB01224

> <GENERIC_NAME>
PI(14:0/14:0)

> <SYNONYMS>
1,2-dimyristoyl-rac-glycero-3-phosphoinositol; 1,2-ditetradecanoyl-rac-glycero-3-phospho-(1'-myo-inositol); Phosphatidylinositol(14:0/14:0); Phosphatidylinositol(28:0); PI(14:0/14:0); PI(28:0); PIno(14:0/14:0); PIno(28:0)

$$$$