Mrv1652303102016572D          

 34 36  0  0  1  0            999 V2000
    2.9049    5.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    4.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    4.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   10.4786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   10.8911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    9.6536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.4786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   10.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.2411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    9.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4698    4.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   10.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.4786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2398    5.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.6536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3074    6.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   11.3036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   11.3036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.8286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   10.0661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.8286    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
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 15 16  1  1  0  0  0
 17 13  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 11 21  1  6  0  0  0
 12 22  1  1  0  0  0
 13 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 14  1  0  0  0  0
 17 27  1  6  0  0  0
 28 15  1  0  0  0  0
 28 17  1  0  0  0  0
 29  7  1  0  0  0  0
 11 30  1  1  0  0  0
 12 31  1  6  0  0  0
 13 32  1  6  0  0  0
 15 33  1  1  0  0  0
 17 34  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0096184

> <DATABASE_NAME>
bmdb

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

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

> <INCHI_KEY>
ATYNVCXMADLPJQ-YSVLGHOVSA-N

> <FORMULA>
C17H20O11

> <MOLECULAR_WEIGHT>
400.3341

> <EXACT_MASS>
400.100561482

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.10077531530408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
-0.6360368223333333

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.54800854710895

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.895451756195147

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868291978989394

> <JCHEM_POLAR_SURFACE_AREA>
183.21

> <JCHEM_REFRACTIVITY>
87.3004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.70e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096184

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

$$$$