Menthol glucuronide
  Mrv2104 06072104282D          

 23 24  0  0  1  0            999 V2000
    0.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497    0.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1497    1.0429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1501    0.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500    0.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7602    0.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4748    1.4103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3267   -0.1820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2003    1.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0062    1.8052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168    2.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9751    0.4425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 14  1  0  0  0  0
 11 12  1  0  0  0  0
 14 12  1  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 11 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001016

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)[C@H]1CCC(C)CC1OC1OC(C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O7/c1-7(2)9-5-4-8(3)6-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h7-14,16-19H,4-6H2,1-3H3,(H,20,21)/t8?,9-,10?,11?,12?,13?,14?,16?/m1/s1

> <INCHI_KEY>
CLJGMBYGTHRUNF-PJOPELHJSA-N

> <FORMULA>
C16H28O7

> <MOLECULAR_WEIGHT>
332.393

> <EXACT_MASS>
332.183503242

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9991925061314039

> <JCHEM_AVERAGE_POLARIZABILITY>
35.013705478486735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-{[(2R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.213712039333333

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227604390820781

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.91105942596735

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6864993624289633

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
79.726

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-{[(2R)-2-isopropyl-5-methylcyclohexyl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$