m91
  Mrv1572012091514072D          

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    9.2645  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5504  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  3  1  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB006383

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H65O10P/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-34(38)44-32(30-43-45(39,40)42-28-31(36)27-35)29-41-33(37)25-23-21-19-17-12-10-8-6-4-2/h13-14,31-32,35-36H,3-12,15-30H2,1-2H3,(H,39,40)/b14-13-/t31-,32+/m0/s1

> <INCHI_KEY>
WXOIAUMPJKJVKS-BGCJVFQUSA-N

> <FORMULA>
C34H65O10P

> <MOLECULAR_WEIGHT>
664.858

> <EXACT_MASS>
664.431535291

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
77.41208420059402

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.75

> <JCHEM_LOGP>
8.796855202666666

> <ALOGPS_LOGS>
-6.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908404

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82000000000002

> <JCHEM_REFRACTIVITY>
178.0215

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.08e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
