Mrv1652305221919582D          

 39 38  0  0  0  0            999 V2000
    0.3624    0.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3050    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5924   -0.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075   -0.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2568   -1.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725    0.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470    0.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3050    2.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4129   -0.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418   -2.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5636   -1.5648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7571    0.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   -0.0574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0386    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3241    0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0386   -0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952    0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3241   -1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7531    0.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3241    1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7531   -1.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1807    0.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952    1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3241   -1.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097   -0.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236   -4.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091   -5.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -4.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -5.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343   -4.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6488   -5.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380   -5.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091   -5.8585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -3.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -5.8585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343   -3.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633   -4.6210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6488   -5.8585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  4  1  0  0  0  0
 13  6  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 18  2  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 17  1  0  0  0  0
 26 19  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 27  2  0  0  0  0
 34 28  1  0  0  0  0
 35 29  1  0  0  0  0
 36 30  1  0  0  0  0
 37 31  1  0  0  0  0
 38 32  2  0  0  0  0
 39 32  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001161

> <DATABASE_NAME>
foodb

> <SMILES>
OC(C=O)C(O)C(O)C(O)C(O)=O.OC(C1OC(O)C(O)C1O)C(O)=O.OC1OC(C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/3C6H10O7/c7-1-2(8)6(12)13-4(1)3(9)5(10)11;7-1-2(8)4(5(10)11)13-6(12)3(1)9;7-1-2(8)3(9)4(10)5(11)6(12)13/h2*1-4,6-9,12H,(H,10,11);1-5,8-11H,(H,12,13)

> <INCHI_KEY>
TYNHVGLYUDYTJD-UHFFFAOYSA-N

> <FORMULA>
C18H30O21

> <MOLECULAR_WEIGHT>
582.4182

> <EXACT_MASS>
582.127958022

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
16.332446987297764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5-tetrahydroxy-6-oxohexanoic acid; 2-hydroxy-2-(3,4,5-trihydroxyoxolan-2-yl)acetic acid; 3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.30

> <JCHEM_LOGP>
-2.61226468

> <ALOGPS_LOGS>
0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.30069550704446

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.21332866457134

> <JCHEM_PKA_STRONGEST_BASIC>
-3.692895558113528

> <JCHEM_POLAR_SURFACE_AREA>
127.45

> <JCHEM_REFRACTIVITY>
35.7908

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.95e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-galacturonic acid; glucuronic acid; hydroxy(3,4,5-trihydroxyoxolan-2-yl)acetic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001161

> <GENERIC_NAME>
D-Galacturonic acid

$$$$