Mrv0541 02241215082D          

 24 25  0  0  0  0            999 V2000
   -1.3189    1.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239    1.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189    0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5668   -1.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039    2.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438    1.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039    0.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5460    0.6182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039   -0.5361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    0.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547   -0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017   -0.8661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017    1.3603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496    0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510    1.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5460   -0.5361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7218   -0.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2268   -1.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739   -1.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160   -2.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 22  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
 18 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032352

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(COC1OC(CO)C(O)C(O)C1O)C1CCC(C)C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O8/c1-7-3-4-9(11(7)15(21)22)8(2)6-23-16-14(20)13(19)12(18)10(5-17)24-16/h7-14,16-20H,3-6H2,1-2H3,(H,21,22)

> <INCHI_KEY>
NCBSGBLITRBNGW-UHFFFAOYSA-N

> <FORMULA>
C16H28O8

> <MOLECULAR_WEIGHT>
348.3887

> <EXACT_MASS>
348.178417872

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.67521868454952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-5-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)cyclopentane-1-carboxylic acid

> <ALOGPS_LOGP>
-1.13

> <JCHEM_LOGP>
-0.3783467399999995

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.210973802512761

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.147411102257892

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834118012046

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
81.75670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-5-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)cyclopentane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Nepetariaside

> <CAS>
110344-61-1

$$$$