Mrv0541 08291401002D          

 25 26  0  0  1  0            999 V2000
   -0.6674    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.7036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    8.0036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4125    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.4161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    8.0036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    7.1786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    6.7661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    9.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974    2.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    4.2187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7351    5.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    8.8286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.8286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.5911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.5911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.3536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
  5  4  1  1  0  0  0
  6  3  1  1  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  3  1  0  0  0  0
 13  7  2  0  0  0  0
  8 14  1  6  0  0  0
  9 15  1  6  0  0  0
 10 16  1  6  0  0  0
 17  4  1  0  0  0  0
 11 17  1  1  0  0  0
 18  5  1  0  0  0  0
 18  7  1  0  0  0  0
 19  6  1  0  0  0  0
 19 11  1  0  0  0  0
  5 20  1  6  0  0  0
  6 21  1  6  0  0  0
  8 22  1  1  0  0  0
  9 23  1  6  0  0  0
 10 24  1  1  0  0  0
 11 25  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4063

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(CO[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)OC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8+,9-,10+,11+/m0/s1

> <INCHI_KEY>
TYWXNGXVSZRXNA-NVZSGMJQSA-N

> <FORMULA>
C11H16O8

> <MOLECULAR_WEIGHT>
276.2399

> <EXACT_MASS>
276.084517488

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
25.33770334296856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S)-5-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
-2.15

> <JCHEM_LOGP>
-1.8645549989999997

> <ALOGPS_LOGS>
-0.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.213455353482614

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.680057856271231

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834237218566

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
59.623200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ranunculin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4063

> <NAME>
Ranunculin

> <CAS>
644-69-9

> <TYPES>
Organic Compound; Ester; Plant Toxin; Natural Compound

$$$$