Mrv0541 02241223322D
23 24 0 0 0 0 999 V2000
0.1625 -3.0557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0770 -2.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6071 -1.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6071 -0.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3768 -0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1467 -0.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1467 -1.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3768 -2.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3768 -3.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8467 -1.7728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0770 -0.4898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8308 -0.4898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6536 0.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4317 0.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0526 0.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8952 1.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1171 1.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4962 1.1668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5890 -0.7180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8308 0.3623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5172 1.9778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9608 2.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5816 3.0557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 10 1 0 0 0 0
3 4 2 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
17 22 1 0 0 0 0
22 23 1 0 0 0 0
M END
> <DATABASE_ID>
FDB007220
> <DATABASE_NAME>
foodb
> <SMILES>
CC1=CC(O)=CC(OC2OC(CO)C(O)C(O)C2O)=C1C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C14H18O9/c1-5-2-6(16)3-7(9(5)13(20)21)22-14-12(19)11(18)10(17)8(4-15)23-14/h2-3,8,10-12,14-19H,4H2,1H3,(H,20,21)
> <INCHI_KEY>
AQLSLUZPCXWYQZ-UHFFFAOYSA-N
> <FORMULA>
C14H18O9
> <MOLECULAR_WEIGHT>
330.2873
> <EXACT_MASS>
330.095082174
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
30.855629420747107
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-hydroxy-2-methyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid
> <ALOGPS_LOGP>
-0.65
> <JCHEM_LOGP>
-0.7309486233333335
> <ALOGPS_LOGS>
-1.40
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.7993655269292
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8579145388678238
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923463070615
> <JCHEM_POLAR_SURFACE_AREA>
156.91
> <JCHEM_REFRACTIVITY>
74.4616
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.31e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-2-methyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB007220
> <GENERIC_NAME>
Orsellinic acid 2-O-beta-D-glucoside
$$$$