m1976
  Mrv1572012151520532D          

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M  END
> <DATABASE_ID>
M2MDB006966

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C53H102O21P2/c1-5-9-13-17-19-23-27-29-43(54)33-50(59)67-39-48(73-52(61)35-45(56)31-25-21-15-11-7-3)41-71-75(63,64)69-37-47(58)38-70-76(65,66)72-42-49(74-53(62)36-46(57)32-26-22-16-12-8-4)40-68-51(60)34-44(55)30-28-24-20-18-14-10-6-2/h43-49,54-58H,5-42H2,1-4H3,(H,63,64)(H,65,66)/t43?,44?,45?,46?,47?,48-,49-/m1/s1

> <INCHI_KEY>
YVBKEXYNWWYDAM-UKFWLGQFSA-N

> <FORMULA>
C53H102O21P2

> <MOLECULAR_WEIGHT>
1137.326

> <EXACT_MASS>
1136.6388843

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
178

> <JCHEM_AVERAGE_POLARIZABILITY>
125.73845501840981

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
9.898499493333334

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.191804357028118

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5897376115985566

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7987515577175683

> <JCHEM_POLAR_SURFACE_AREA>
317.87

> <JCHEM_REFRACTIVITY>
284.1437000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
58

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.39e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
