m1974
  Mrv1572012151520532D          

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M  END
> <DATABASE_ID>
M2MDB006964

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H]C(O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC)OC(=O)CC(O)CCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC)OC(=O)CC(O)CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C53H102O19P2/c1-5-9-13-17-21-25-29-33-45(54)37-52(59)71-48(41-65-50(57)35-31-27-23-19-15-11-7-3)43-69-73(61,62)67-39-47(56)40-68-74(63,64)70-44-49(42-66-51(58)36-32-28-24-20-16-12-8-4)72-53(60)38-46(55)34-30-26-22-18-14-10-6-2/h45-49,54-56H,5-44H2,1-4H3,(H,61,62)(H,63,64)/t45?,46?,47?,48-,49-/m1/s1

> <INCHI_KEY>
ALDHUTWFHNXDLI-YFLPBSEUSA-N

> <FORMULA>
C53H102O19P2

> <MOLECULAR_WEIGHT>
1105.328

> <EXACT_MASS>
1104.64905506

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
176

> <JCHEM_AVERAGE_POLARIZABILITY>
123.42233964663416

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-(decanoyloxy)-2-[(3-hydroxydodecanoyl)oxy]propoxy][3-({[(2R)-3-(decanoyloxy)-2-[(3-hydroxydodecanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
6.21

> <JCHEM_LOGP>
12.360121627333333

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.1918043575395627

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5897376131175083

> <JCHEM_PKA_STRONGEST_BASIC>
-2.798759057602271

> <JCHEM_POLAR_SURFACE_AREA>
277.40999999999997

> <JCHEM_REFRACTIVITY>
281.1127000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
58

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(decanoyloxy)-2-[(3-hydroxydodecanoyl)oxy]propoxy(3-{[(2R)-3-(decanoyloxy)-2-[(3-hydroxydodecanoyl)oxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
