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>
FDB019548
> <DATABASE_NAME>
foodb
> <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
> <FOODB_ID>
FDB019548
> <GENERIC_NAME>
4-O-beta-D-Glucopyranuronosyl-L-fucose
$$$$