Mrv0541 02241209082D          

 21 21  0  0  0  0            999 V2000
   -2.4361    1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4333    0.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479   -0.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230    1.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519    1.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349    0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320   -0.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4293   -0.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941    0.2095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4162   -1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146   -0.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265   -1.6207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389   -0.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519    0.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071    1.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941    1.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349    1.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  2 12  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040462

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCOC(=O)CC1(O)C(OC1=O)C(=O)OCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C14H22O7/c1-3-5-7-19-10(15)9-14(18)11(21-13(14)17)12(16)20-8-6-4-2/h11,18H,3-9H2,1-2H3

> <INCHI_KEY>
TYDSJOYVIREIOH-UHFFFAOYSA-N

> <FORMULA>
C14H22O7

> <MOLECULAR_WEIGHT>
302.3203

> <EXACT_MASS>
302.136553058

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.546239500868055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
butyl 3-(2-butoxy-2-oxoethyl)-3-hydroxy-4-oxooxetane-2-carboxylate

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
1.5662113533333333

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.355692518386547

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.047321359846931

> <JCHEM_PKA_STRONGEST_BASIC>
-4.527418948345804

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000002

> <JCHEM_REFRACTIVITY>
70.75530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl 3-(2-butoxy-2-oxoethyl)-3-hydroxy-4-oxooxetane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0040462

> <GENERIC_NAME>
Garcinia lactone dibutyl ester

$$$$