Mrv0541 05061308032D
27 28 0 0 0 0 999 V2000
-2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-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
-1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.3000 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
5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6829 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0329 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 6.6000 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
2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 5.7750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
6 4 1 0 0 0 0
7 5 2 0 0 0 0
8 2 1 0 0 0 0
10 3 1 0 0 0 0
10 4 2 0 0 0 0
10 5 1 0 0 0 0
11 6 2 0 0 0 0
11 7 1 0 0 0 0
12 9 1 0 0 0 0
13 12 1 0 0 0 0
14 13 1 0 0 0 0
15 14 1 0 0 0 0
16 15 1 0 0 0 0
17 9 1 0 0 0 0
18 13 1 0 0 0 0
19 14 1 0 0 0 0
23 1 1 0 0 0 0
23 11 1 0 0 0 0
24 8 1 0 0 0 0
24 16 1 0 0 0 0
25 12 1 0 0 0 0
25 16 1 0 0 0 0
26 15 1 0 0 0 0
27 20 1 0 0 0 0
27 21 2 0 0 0 0
27 22 2 0 0 0 0
27 26 1 0 0 0 0
M END
> <DATABASE_ID>
FDB013303
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC=C(CCCOC2OC(CO)C(O)C(O)C2OS(O)(=O)=O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C16H24O10S/c1-23-11-6-4-10(5-7-11)3-2-8-24-16-15(26-27(20,21)22)14(19)13(18)12(9-17)25-16/h4-7,12-19H,2-3,8-9H2,1H3,(H,20,21,22)
> <INCHI_KEY>
NFHUINPPHVBFGH-UHFFFAOYSA-N
> <FORMULA>
C16H24O10S
> <MOLECULAR_WEIGHT>
408.421
> <EXACT_MASS>
408.109017678
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
39.69719671623699
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methoxyphenyl)propoxy]oxan-3-yl]oxidanesulfonic acid
> <ALOGPS_LOGP>
-0.93
> <JCHEM_LOGP>
-1.6026060510169402
> <ALOGPS_LOGS>
-1.71
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.68986796222961
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7506657133333485
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981085069912564
> <JCHEM_POLAR_SURFACE_AREA>
151.98
> <JCHEM_REFRACTIVITY>
91.09819999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.96e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methoxyphenyl)propoxy]oxan-3-yl]oxidanesulfonic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB013303
> <GENERIC_NAME>
4-Methoxybenzenepropanol 1-(2-sulfoglucoside)
$$$$