Dihydroperillic acid (cis-, -glucuronide)
  Mrv2104 02212314082D          

 24 25  0  0  1  0            999 V2000
    6.2772   -8.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2772   -9.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5627   -9.4905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8483   -9.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483   -8.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5627   -7.8405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5627   -7.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5627  -10.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2772  -10.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483  -10.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483   -6.6030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2772   -6.6030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2772   -5.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5627   -4.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5627   -5.3655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2772   -4.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9917   -5.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9917   -4.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483   -4.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2772   -3.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7062   -4.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7062   -5.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7062   -6.6030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4206   -5.3655    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  1  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
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001003

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(=C)[C@H]1CC[C@@H](CC1)C(=O)OC1OC(O)C(O)C(O)C1C(O)=O

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

> <INCHI_KEY>
VHFLDVUTUUPFHN-OCSVBGQESA-N

> <FORMULA>
C16H24O8

> <MOLECULAR_WEIGHT>
344.36

> <EXACT_MASS>
344.147117733

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9993750875215829

> <JCHEM_AVERAGE_POLARIZABILITY>
34.99995471055118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
0.8568085773333339

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.27462008252362

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.83199102962359

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5067815101428494

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
79.6986

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$