Mrv0541 02241211242D
20 22 0 0 0 0 999 V2000
-0.4048 1.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4048 1.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3243 2.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0557 1.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0557 1.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3243 0.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3243 -0.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4048 -0.6098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4048 -1.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0557 -1.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0557 -2.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4048 -3.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3243 -2.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3243 -1.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0557 -1.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0557 -0.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7870 -0.2017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7870 -3.0468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2440 3.0468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7068 2.2352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 2 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
3 19 1 0 0 0 0
4 5 2 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 14 2 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
M END
> <DATABASE_ID>
FDB002415
> <DATABASE_NAME>
foodb
> <SMILES>
OC1CC2=C(OC1C1=CC=C(O)C(O)=C1)C=C(O)C=C2
> <INCHI_IDENTIFIER>
InChI=1S/C15H14O5/c16-10-3-1-8-5-13(19)15(20-14(8)7-10)9-2-4-11(17)12(18)6-9/h1-4,6-7,13,15-19H,5H2
> <INCHI_KEY>
VFZYLYJWCROVLO-UHFFFAOYSA-N
> <FORMULA>
C15H14O5
> <MOLECULAR_WEIGHT>
274.2687
> <EXACT_MASS>
274.084123558
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
27.544127718895513
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,7-diol
> <ALOGPS_LOGP>
1.33
> <JCHEM_LOGP>
2.098672337
> <ALOGPS_LOGS>
-2.83
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.829698341787028
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.089225628657067
> <JCHEM_PKA_STRONGEST_BASIC>
-3.2675792215127473
> <JCHEM_POLAR_SURFACE_AREA>
90.15
> <JCHEM_REFRACTIVITY>
72.01880000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.10e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,7,3',4'-tetrahydroxyflavan
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB002415
> <GENERIC_NAME>
3,3',4',7-Tetrahydroxyflavan
$$$$