Mrv0541 05311207172D          

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M  END
> <DATABASE_ID>
M2MDB001457

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H77O10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-30-38(42)46-34-37(35-48-50(44,45)47-33-36(41)32-40)49-39(43)31-29-27-25-23-20-14-12-10-8-6-4-2/h36-37,40-41H,3-35H2,1-2H3,(H,44,45)/t36-,37+/m0/s1

> <INCHI_KEY>
DTAKYBBKAGWHOP-PQQNNWGCSA-N

> <FORMULA>
C39H77O10P

> <MOLECULAR_WEIGHT>
736.9964

> <EXACT_MASS>
736.525435196

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
89.46372147876403

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-3-(nonadecanoyloxy)-2-(tetradecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.05

> <JCHEM_LOGP>
11.381620184333332

> <ALOGPS_LOGS>
-6.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908404

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82

> <JCHEM_REFRACTIVITY>
199.90990000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy(2R)-3-(nonadecanoyloxy)-2-(tetradecanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21041

> <GENERIC_NAME>
PG(14:0/19:0)

$$$$