m36
  Mrv1572012091514062D          

 47 46  0  0  1  0            999 V2000
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   13.9501  -25.3586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8011  -23.0847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9786  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.8362  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6938  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5514  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  5 34  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB004060

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H63O12P/c1-3-5-7-9-11-12-14-16-18-20-28(35)22-32(38)44-30(26-43-45(39,40)42-24-29(36)23-33)25-41-31(37)21-27(34)19-17-15-13-10-8-6-4-2/h27-30,33-36H,3-26H2,1-2H3,(H,39,40)/t27?,28?,29-,30+/m0/s1

> <INCHI_KEY>
BWGYQUKYQKDICV-KPQOGYOCSA-N

> <FORMULA>
C32H63O12P

> <MOLECULAR_WEIGHT>
670.818

> <EXACT_MASS>
670.405714467

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
76.12102371365563

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(3-hydroxydodecanoyl)oxy]-2-[(3-hydroxytetradecanoyl)oxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
5.808017395333332

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.604803005304106

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737767186727

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7987515577175683

> <JCHEM_POLAR_SURFACE_AREA>
189.28

> <JCHEM_REFRACTIVITY>
170.7339

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy((2R)-3-[(3-hydroxydodecanoyl)oxy]-2-[(3-hydroxytetradecanoyl)oxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
