Mrv0541 05061312272D
18 18 0 0 0 0 999 V2000
0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
6 1 1 0 0 0 0
6 2 2 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
12 4 1 0 0 0 0
13 5 1 0 0 0 0
14 8 1 0 0 0 0
15 9 1 0 0 0 0
16 10 1 0 0 0 0
17 3 1 0 0 0 0
17 11 1 0 0 0 0
18 7 1 0 0 0 0
18 11 1 0 0 0 0
M END
> <DATABASE_ID>
FDB021083
> <DATABASE_NAME>
foodb
> <SMILES>
C\C(CO)=C\COC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C11H20O7/c1-6(4-12)2-3-17-11-10(16)9(15)8(14)7(5-13)18-11/h2,7-16H,3-5H2,1H3/b6-2-
> <INCHI_KEY>
MTNPSFBFGZMJPZ-KXFIGUGUSA-N
> <FORMULA>
C11H20O7
> <MOLECULAR_WEIGHT>
264.2723
> <EXACT_MASS>
264.120902994
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
26.34281749417901
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{[(2Z)-4-hydroxy-3-methylbut-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-1.88
> <JCHEM_LOGP>
-2.2089377813333333
> <ALOGPS_LOGS>
-0.55
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.195792904091029
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210032300392717
> <JCHEM_PKA_STRONGEST_BASIC>
-2.730305733002833
> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001
> <JCHEM_REFRACTIVITY>
61.567499999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.48e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{[(2Z)-4-hydroxy-3-methylbut-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021083
> <GENERIC_NAME>
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-glucoside
$$$$