Dihydroperillic acid glucuronide (trans-) 
  Mrv2104 06072104282D          

 24 25  0  0  1  0            999 V2000
    7.2528   -6.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2528   -7.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9673   -7.9846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6817   -7.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6817   -6.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9673   -6.3346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9673   -5.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9673   -8.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6817   -9.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2528   -9.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2528   -5.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6817   -5.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3961   -5.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8067   -5.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0064   -6.0649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6170   -6.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2065   -5.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0068   -5.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8297   -6.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3315   -6.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2203   -4.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1834   -4.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5554   -7.0819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1153   -7.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  4  5  1  0  0  0  0
  3  4  1  0  0  0  0
  2  3  1  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  3  8  1  6  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 16 18  1  0  0  0  0
 18 17  1  0  0  0  0
 16 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 13  1  0  0  0  0
 17 13  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001002

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(=C)[C@H]1CC[C@H](CC1)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H24O8/c1-7(2)8-3-5-9(6-4-8)15(22)24-16-12(19)10(17)11(18)13(23-16)14(20)21/h8-13,16-19H,1,3-6H2,2H3,(H,20,21)/t8-,9+,10?,11?,12?,13?,16?

> <INCHI_KEY>
SOFCHPTZCVYNEZ-GBZOVYLJSA-N

> <FORMULA>
C16H24O8

> <MOLECULAR_WEIGHT>
344.36

> <EXACT_MASS>
344.147117733

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997326059691605

> <JCHEM_AVERAGE_POLARIZABILITY>
34.540194374844354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-[(1s,4s)-4-(prop-1-en-2-yl)cyclohexanecarbonyloxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.00

> <JCHEM_LOGP>
0.6133239946666675

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.212687196702177

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4382814121157828

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868986916885658

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
79.62019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-[(1s,4s)-4-(prop-1-en-2-yl)cyclohexanecarbonyloxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$