m1991
  Mrv1572012151520572D          

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M  END
> <DATABASE_ID>
M2MDB006981

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C61H118O19P2/c1-5-9-13-17-21-25-29-33-37-41-53(62)45-60(67)79-56(49-73-58(65)43-39-35-31-27-23-19-15-11-7-3)51-77-81(69,70)75-47-55(64)48-76-82(71,72)78-52-57(50-74-59(66)44-40-36-32-28-24-20-16-12-8-4)80-61(68)46-54(63)42-38-34-30-26-22-18-14-10-6-2/h53-57,62-64H,5-52H2,1-4H3,(H,69,70)(H,71,72)/t53?,54?,55?,56-,57-/m1/s1

> <INCHI_KEY>
IPHARGVHDGWYTJ-IGRRIJAJSA-N

> <FORMULA>
C61H118O19P2

> <MOLECULAR_WEIGHT>
1217.544

> <EXACT_MASS>
1216.774255576

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
200

> <JCHEM_AVERAGE_POLARIZABILITY>
140.65074880671054

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.05

> <JCHEM_LOGP>
15.916670947333333

> <ALOGPS_LOGS>
-6.49

> <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>
317.9207

> <JCHEM_ROTATABLE_BOND_COUNT>
66

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.90e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
