Mrv0541 05061311382D
28 29 0 0 0 0 999 V2000
4.2868 4.9500 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
5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 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
3.5724 4.5375 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
2.8579 2.4750 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
0.0000 0.0000 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 -0.4125 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
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 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 -1.2375 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
0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 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
3.5724 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 2.4750 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 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 4 1 0 0 0 0
9 1 1 0 0 0 0
9 2 1 0 0 0 0
9 4 2 0 0 0 0
10 5 1 0 0 0 0
10 6 2 0 0 0 0
11 6 1 0 0 0 0
11 7 2 0 0 0 0
12 7 1 0 0 0 0
13 8 1 0 0 0 0
14 10 1 0 0 0 0
14 12 2 0 0 0 0
15 13 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 11 1 0 0 0 0
19 17 1 0 0 0 0
20 8 1 0 0 0 0
21 14 1 0 0 0 0
22 15 1 0 0 0 0
23 16 1 0 0 0 0
24 17 1 0 0 0 0
25 18 2 0 0 0 0
26 3 1 0 0 0 0
26 18 1 0 0 0 0
27 12 1 0 0 0 0
27 19 1 0 0 0 0
28 13 1 0 0 0 0
28 19 1 0 0 0 0
M END
> <DATABASE_ID>
FDB019812
> <DATABASE_NAME>
foodb
> <SMILES>
COC(=O)C1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O)C(CC=C(C)C)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C19H26O9/c1-9(2)4-5-10-6-11(18(25)26-3)7-12(14(10)21)27-19-17(24)16(23)15(22)13(8-20)28-19/h4,6-7,13,15-17,19-24H,5,8H2,1-3H3
> <INCHI_KEY>
OZKMIACEGRRXQA-UHFFFAOYSA-N
> <FORMULA>
C19H26O9
> <MOLECULAR_WEIGHT>
398.4043
> <EXACT_MASS>
398.15768243
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_AVERAGE_POLARIZABILITY>
40.62864632291437
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
methyl 4-hydroxy-3-(3-methylbut-2-en-1-yl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate
> <ALOGPS_LOGP>
0.28
> <JCHEM_LOGP>
0.830091042666666
> <ALOGPS_LOGS>
-2.24
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.200304344312414
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.665692522000045
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549160275
> <JCHEM_POLAR_SURFACE_AREA>
145.91
> <JCHEM_REFRACTIVITY>
98.43229999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.28e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-hydroxy-3-(3-methylbut-2-en-1-yl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB019812
> <GENERIC_NAME>
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside
$$$$