Mrv0541 05061312432D
28 29 0 0 0 0 999 V2000
3.5724 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.8875 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
-3.5724 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 5.3625 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
-4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 4.1250 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 1.6500 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
0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 3.7125 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
-3.5724 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 3.7125 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
-0.7145 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 0 0 0 0
7 1 1 0 0 0 0
7 2 1 0 0 0 0
7 3 1 0 0 0 0
8 5 1 0 0 0 0
9 6 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
13 11 1 0 0 0 0
14 13 1 0 0 0 0
15 12 1 0 0 0 0
16 14 1 0 0 0 0
17 15 1 0 0 0 0
18 5 1 0 0 0 0
19 10 1 0 0 0 0
20 11 1 0 0 0 0
21 12 1 0 0 0 0
22 13 1 0 0 0 0
23 14 1 0 0 0 0
24 15 1 0 0 0 0
25 4 1 0 0 0 0
25 16 1 0 0 0 0
26 6 1 0 0 0 0
26 17 1 0 0 0 0
27 8 1 0 0 0 0
27 17 1 0 0 0 0
28 9 1 0 0 0 0
28 16 1 0 0 0 0
M END
> <DATABASE_ID>
FDB021486
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)CCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C17H32O11/c1-7(2)3-4-25-16-14(23)13(22)11(20)9(28-16)6-26-17-15(24)12(21)10(19)8(5-18)27-17/h7-24H,3-6H2,1-2H3
> <INCHI_KEY>
PPIXDGFHKZNFOD-UHFFFAOYSA-N
> <FORMULA>
C17H32O11
> <MOLECULAR_WEIGHT>
412.4294
> <EXACT_MASS>
412.194461866
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_AVERAGE_POLARIZABILITY>
41.896170001868725
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(3-methylbutoxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-1.75
> <JCHEM_LOGP>
-2.449330249
> <ALOGPS_LOGS>
-0.76
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.43298349659634
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.910765605146338
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401
> <JCHEM_POLAR_SURFACE_AREA>
178.52999999999997
> <JCHEM_REFRACTIVITY>
91.5101
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.25e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(3-methylbutoxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021486
> <GENERIC_NAME>
Isopentyl gentiobioside
$$$$