m89
  Mrv1572012091514072D          

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M  END
> <DATABASE_ID>
M2MDB004087

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H61O11P/c1-3-5-7-9-10-11-12-13-14-15-16-18-20-22-31(36)43-30(27-42-44(38,39)41-25-29(35)24-33)26-40-32(37)23-28(34)21-19-17-8-6-4-2/h11-12,28-30,33-35H,3-10,13-27H2,1-2H3,(H,38,39)/b12-11-/t28?,29-,30+/m0/s1

> <INCHI_KEY>
RMRMPAKNJMOOPI-MIJJTBKJSA-N

> <FORMULA>
C32H61O11P

> <MOLECULAR_WEIGHT>
652.803

> <EXACT_MASS>
652.395149782

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
74.0813323202626

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
6.676906805666663

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.622642515611464

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771575963

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7987515577156117

> <JCHEM_POLAR_SURFACE_AREA>
169.05

> <JCHEM_REFRACTIVITY>
170.335

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
