Farnesol glucuronide
  Mrv2104 06072104272D          

 28 28  0  0  0  0            999 V2000
    3.0559   -5.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7704   -5.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0559   -6.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415   -5.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4849   -5.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993   -5.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9138   -5.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6282   -5.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9138   -6.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3427   -5.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0572   -5.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7716   -5.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4861   -5.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7716   -6.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2007   -5.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9151   -5.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6296   -5.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4398   -6.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2398   -6.5114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2402   -5.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0402   -6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8504   -6.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4168   -5.2864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4538   -5.1141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5650   -6.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2904   -7.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0964   -7.2738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7070   -7.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 20  1  0  0  0  0
 20 18  1  0  0  0  0
 18 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000938

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\COC1OC(C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C21H34O7/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-27-21-18(24)16(22)17(23)19(28-21)20(25)26/h7,9,11,16-19,21-24H,5-6,8,10,12H2,1-4H3,(H,25,26)/b14-9+,15-11+

> <INCHI_KEY>
GNEHABOQLSVVFN-YFVJMOTDNA-N

> <FORMULA>
C21H34O7

> <MOLECULAR_WEIGHT>
398.496

> <EXACT_MASS>
398.230453435

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996378300511891

> <JCHEM_AVERAGE_POLARIZABILITY>
44.42841595677169

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-{[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.7115364633333323

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227564643813627

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.566985289521737

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686499906717

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
107.26539999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-{[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$