Mrv0541 05061311282D          

 23 24  0  0  0  0            999 V2000
    1.5333   -0.8354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333   -1.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -2.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101   -0.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1044   -0.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189   -0.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189    0.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0390   -2.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7535   -3.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0390   -2.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245   -3.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101   -2.8979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101   -2.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1044   -1.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189   -2.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189   -2.8979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1044   -3.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1044   -4.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189   -4.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101   -5.3729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101   -4.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245   -4.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0390   -4.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  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
M  END
> <DATABASE_ID>
CHEM033188

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1OC(O)C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O11/c1-2-8(5(15)6(16)11(20)21-2)22-12-7(17)3(13)4(14)9(23-12)10(18)19/h2-9,11-17,20H,1H3,(H,18,19)

> <INCHI_KEY>
AVNZRZCQPHKKAQ-UHFFFAOYSA-N

> <FORMULA>
C12H20O11

> <MOLECULAR_WEIGHT>
340.2806

> <EXACT_MASS>
340.100561482

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
30.515524142303754

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-[(4,5,6-trihydroxy-2-methyloxan-3-yl)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.35

> <JCHEM_LOGP>
-3.3361903589999997

> <ALOGPS_LOGS>
-0.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.258734763867922

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2739210773051655

> <JCHEM_PKA_STRONGEST_BASIC>
-3.683204581465927

> <JCHEM_POLAR_SURFACE_AREA>
186.36999999999998

> <JCHEM_REFRACTIVITY>
66.6604

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-[(4,5,6-trihydroxy-2-methyloxan-3-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-O-beta-D-Glucopyranuronosyl-L-fucose

> <CAS>
16749-74-9

$$$$