Mrv1652305221919582D          

 33 32  0  0  0  0            999 V2000
    0.2730   -1.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086   -1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3786    0.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2888    0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237   -0.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9563    0.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632    0.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2888    1.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409    0.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013   -0.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1727    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4582    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0293    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0293   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437   -0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437    1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3148    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3148   -0.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437   -1.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4582   -0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135   -4.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588   -4.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -4.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444   -4.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -4.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -4.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733   -4.7034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.4659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444   -5.5284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -5.5284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -3.4659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 13  1  0  0  0  0
 22 17  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 24  2  0  0  0  0
 30 25  1  0  0  0  0
 31 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 28  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001176

> <DATABASE_NAME>
foodb

> <SMILES>
CC(O)C(O)C(O)C(O)C=O.CC(O)C1OC(O)C(O)C1O.CC1OC(O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/3C6H12O5/c1-2(7)5-3(8)4(9)6(10)11-5;1-2-3(7)4(8)5(9)6(10)11-2;1-3(8)5(10)6(11)4(9)2-7/h2*2-10H,1H3;2-6,8-11H,1H3

> <INCHI_KEY>
LSOFIIQFGYOXNZ-UHFFFAOYSA-N

> <FORMULA>
C18H36O15

> <MOLECULAR_WEIGHT>
492.4694

> <EXACT_MASS>
492.205420482

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
15.224361289738344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5-tetrahydroxyhexanal; 5-(1-hydroxyethyl)oxolane-2,3,4-triol; 6-methyloxane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
-2.39

> <JCHEM_LOGP>
-2.5214505963333327

> <ALOGPS_LOGS>
0.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.294570156223926

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.305727419271797

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0490444234470298

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
35.801899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.27e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(1-hydroxyethyl)oxolane-2,3,4-triol; 6-methyloxane-2,3,4,5-tetrol; L(+)-rhamnose

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001176

> <GENERIC_NAME>
Isodulcitol

$$$$