Mrv0541 02241222092D          
 
 27 26  0  0  0  0            999 V2000
   14.8453   -8.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8487   -9.5774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5619   -8.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1354   -8.3370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8453  -10.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2751   -8.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5585  -10.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9883   -8.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5585  -11.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2751  -10.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7016   -8.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2751  -12.0478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4148   -8.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0952  -12.0443    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.1314   -8.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9221  -12.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0952  -11.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0952  -12.8679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8482   -8.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8482   -7.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4148   -7.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6982   -7.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9883   -7.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2717   -7.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5619   -7.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8418   -7.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
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 12 14  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00187

> <DATABASE_NAME>
YMDB

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(=O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h2-17H2,1H3,(H2,22,23,24)

> <INCHI_KEY>
MLWXSIMRTQAWHY-UHFFFAOYSA-N

> <FORMULA>
C19H37O7P

> <MOLECULAR_WEIGHT>
408.4666

> <EXACT_MASS>
408.22769005

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.33409084854185

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(hexadecanoyloxy)-2-oxopropoxy]phosphonic acid

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
5.269271587333332

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.21861561241517

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1885214774916149

> <JCHEM_PKA_STRONGEST_BASIC>
-7.034611009881338

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000002

> <JCHEM_REFRACTIVITY>
104.06349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
palmitoylglycerone phosphate

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00187

> <GENERIC_NAME>
1-palmitoylglycerone 3-phosphate

> <SYNONYMS>
1-palmitoylglycerone 3-phosphate; Hexadecanoic acid 2-oxo-3-(phosphonooxy)propyl ester; Hexadecanoyl dihydroxyacetone phosphate; Palmitoyl dihydroxyacetone phosphate; Palmitoyl glycerone phosphate; Palmitoylglycerone phosphate

$$$$