Mrv1652303102016572D          

 34 36  0  0  1  0            999 V2000
    2.7982    5.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    4.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    4.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   10.9527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1067   10.5402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3222   10.5402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1067    9.7152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8212    9.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    9.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631    4.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    8.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   11.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   10.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   10.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    8.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    9.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    5.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    9.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    9.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007    6.3772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067   11.3652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   10.1277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   10.1277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   10.1277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    8.8902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  2  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  1  0  0  0
 17 14  1  0  0  0  0
 18  8  1  0  0  0  0
 19 10  2  0  0  0  0
 20 11  1  0  0  0  0
 12 21  1  6  0  0  0
 13 22  1  1  0  0  0
 14 23  1  1  0  0  0
 24 16  2  0  0  0  0
 25 16  1  0  0  0  0
 26  7  1  0  0  0  0
 26 10  1  0  0  0  0
 27  9  1  0  0  0  0
 27 17  1  0  0  0  0
 28 15  1  0  0  0  0
 28 17  1  0  0  0  0
 29  7  1  0  0  0  0
 12 30  1  1  0  0  0
 13 31  1  6  0  0  0
 14 32  1  6  0  0  0
 15 33  1  1  0  0  0
 34 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059984

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C1(CC2=CC(O)=C(O)C(OC3([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)=C2)CCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O11/c18-8-4-6(3-7-1-2-10(19)26-7)5-9(11(8)20)27-17-14(23)12(21)13(22)15(28-17)16(24)25/h4-5,7,12-15,17-18,20-23H,1-3H2,(H,24,25)/t7?,12-,13-,14+,15-,17?/m0/s1

> <INCHI_KEY>
VQHXMQYHVVQQFP-CXWHQSFFSA-N

> <FORMULA>
C17H20O11

> <MOLECULAR_WEIGHT>
400.3341

> <EXACT_MASS>
400.100561482

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.63303683757863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{2,3-dihydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-0.6360368223333333

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.417198936232673

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9850027129023915

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279849763885

> <JCHEM_POLAR_SURFACE_AREA>
183.21

> <JCHEM_REFRACTIVITY>
87.3004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-{2,3-dihydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0059984

> <GENERIC_NAME>
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide

$$$$