Mrv2104 02202312462D          

 25 26  0  0  0  0            999 V2000
    2.3660    1.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516    0.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516   -0.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0805   -0.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0805    0.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7949    1.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7949   -0.4232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    1.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226    0.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918    1.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2062    0.8142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918    2.0517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9207    1.2267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9207    2.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6352    2.4643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3496    2.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3497    1.2267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6352    0.8142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6352   -0.0107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0642    0.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202    3.1317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6352    3.8933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2227    3.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978    3.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 12  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  6  0  0  0
 18 21  1  6  0  0  0
 16 22  1  6  0  0  0
 16 24  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  3  23  24  25
M  SBL   1  1  24
M  SMT   1 CO2H
M  SAP   1  1  24  16  1
M  END
> <DATABASE_ID>
PHUB002457

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)CCC2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C16H20O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1,3,5,11-12,14,17-19,21,24H,2,4,6-7H2,(H,22,23)/t11-,12-,14-,16+/s2

> <INCHI_KEY>
RLGFSACCIOSKQS-FUCWFWBCNA-N

> <FORMULA>
C16H20O9

> <MOLECULAR_WEIGHT>
356.327

> <EXACT_MASS>
356.110732224

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0048726820195284

> <JCHEM_AVERAGE_POLARIZABILITY>
34.52218841526833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,4R,5R)-3-{[3-(3,4-dihydroxyphenyl)propanoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-0.5823865810000004

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.288446928840862

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4040520429071566

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2318165673658075

> <JCHEM_POLAR_SURFACE_AREA>
164.75

> <JCHEM_REFRACTIVITY>
82.14139999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4R,5R)-3-{[3-(3,4-dihydroxyphenyl)propanoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$