m1980
  Mrv1572012151520542D          

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M  END
> <DATABASE_ID>
M2MDB006970

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C61H118O21P2/c1-5-9-13-17-21-23-27-31-35-39-53(64)43-60(69)81-56(47-75-58(67)41-51(62)37-33-29-25-19-15-11-7-3)49-79-83(71,72)77-45-55(66)46-78-84(73,74)80-50-57(48-76-59(68)42-52(63)38-34-30-26-20-16-12-8-4)82-61(70)44-54(65)40-36-32-28-24-22-18-14-10-6-2/h51-57,62-66H,5-50H2,1-4H3,(H,71,72)(H,73,74)/t51?,52?,53?,54?,55?,56-,57-/m1/s1

> <INCHI_KEY>
LUPCLQDLHVCBIF-LPRALUPZSA-N

> <FORMULA>
C61H118O21P2

> <MOLECULAR_WEIGHT>
1249.542

> <EXACT_MASS>
1248.764084816

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
202

> <JCHEM_AVERAGE_POLARIZABILITY>
141.5905735202927

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.02

> <JCHEM_LOGP>
13.455048813333331

> <ALOGPS_LOGS>
-5.94

> <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>
320.9517

> <JCHEM_ROTATABLE_BOND_COUNT>
66

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
