Mrv0541 05061307312D
30 32 0 0 0 0 999 V2000
5.0993 0.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5690 -0.7752 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
0.7145 2.0625 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
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 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
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 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 2.4750 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 -2.4750 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
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 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
0.0000 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.7125 0.0000 O 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 -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
0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 0 0 0 0
9 3 1 0 0 0 0
9 5 2 0 0 0 0
10 5 1 0 0 0 0
11 7 1 0 0 0 0
11 10 1 0 0 0 0
12 6 2 0 0 0 0
12 9 1 0 0 0 0
13 6 1 0 0 0 0
13 10 2 0 0 0 0
14 8 1 0 0 0 0
15 4 1 0 0 0 0
16 14 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 1 1 0 0 0 0
20 2 1 0 0 0 0
20 7 1 0 0 0 0
21 8 1 0 0 0 0
22 11 2 0 0 0 0
23 15 2 0 0 0 0
24 15 1 0 0 0 0
25 16 1 0 0 0 0
26 17 1 0 0 0 0
27 18 1 0 0 0 0
28 12 1 0 0 0 0
28 19 1 0 0 0 0
29 14 1 0 0 0 0
29 19 1 0 0 0 0
30 13 1 0 0 0 0
30 20 1 0 0 0 0
M END
> <DATABASE_ID>
FDB012272
> <DATABASE_NAME>
foodb
> <SMILES>
CC1(C)CC(=O)C2=C(O1)C=C(OC1OC(CO)C(O)C(O)C1O)C(CCC(O)=O)=C2
> <INCHI_IDENTIFIER>
InChI=1S/C20H26O10/c1-20(2)7-11(22)10-5-9(3-4-15(23)24)12(6-13(10)30-20)28-19-18(27)17(26)16(25)14(8-21)29-19/h5-6,14,16-19,21,25-27H,3-4,7-8H2,1-2H3,(H,23,24)
> <INCHI_KEY>
DSNULGSRJZPYOC-UHFFFAOYSA-N
> <FORMULA>
C20H26O10
> <MOLECULAR_WEIGHT>
426.4144
> <EXACT_MASS>
426.152597052
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
42.58972403913096
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-(2,2-dimethyl-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-6-yl)propanoic acid
> <ALOGPS_LOGP>
-0.18
> <JCHEM_LOGP>
-0.48060093966666745
> <ALOGPS_LOGS>
-2.29
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.199609090539427
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3992479666273434
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923448997952
> <JCHEM_POLAR_SURFACE_AREA>
162.97999999999996
> <JCHEM_REFRACTIVITY>
100.15519999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.18e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-(2,2-dimethyl-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H-1-benzopyran-6-yl)propanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB012272
> <GENERIC_NAME>
6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside
$$$$