m138
  Mrv1572012091514082D          

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M  END
> <DATABASE_ID>
M2MDB006395

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H75O10P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-39(43)49-37(35-48-50(44,45)47-33-36(41)32-40)34-46-38(42)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,36-37,40-41H,3-16,19-35H2,1-2H3,(H,44,45)/b18-17-/t36-,37+/m0/s1

> <INCHI_KEY>
CAKDJPLPYOYWLK-FMECKOKGSA-N

> <FORMULA>
C39H75O10P

> <MOLECULAR_WEIGHT>
734.993

> <EXACT_MASS>
734.509785613

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
88.33020216158985

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(pentadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.95

> <JCHEM_LOGP>
11.019698527666664

> <ALOGPS_LOGS>
-6.81

> <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>
148.82000000000002

> <JCHEM_REFRACTIVITY>
201.02650000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy((2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(pentadecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
