m136
  Mrv1572012091514082D          

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M  END
> <DATABASE_ID>
M2MDB004097

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H73O11P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-37(42)49-36(33-48-50(44,45)47-31-35(41)30-39)32-46-38(43)29-34(40)27-25-23-21-19-12-10-8-6-4-2/h15-16,34-36,39-41H,3-14,17-33H2,1-2H3,(H,44,45)/b16-15-/t34?,35-,36+/m0/s1

> <INCHI_KEY>
IRRXZOPPHUDJTJ-TXMSSCOLSA-N

> <FORMULA>
C38H73O11P

> <MOLECULAR_WEIGHT>
736.965

> <EXACT_MASS>
736.489050169

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
87.20433656259281

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.75

> <JCHEM_LOGP>
9.344318795666668

> <ALOGPS_LOGS>
-6.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.622642515611275

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771575963

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7987515577175683

> <JCHEM_POLAR_SURFACE_AREA>
169.05

> <JCHEM_REFRACTIVITY>
197.94100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.70e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
