Mrv1652304152022042D
22 24 0 0 0 0 999 V2000
3.5723 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1433 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1433 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5723 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8578 1.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -1.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 -1.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8578 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0 0 0 0
8 2 1 0 0 0 0
8 4 2 0 0 0 0
9 5 2 0 0 0 0
9 6 1 0 0 0 0
10 3 1 0 0 0 0
11 5 1 0 0 0 0
12 7 1 0 0 0 0
13 7 2 0 0 0 0
13 8 1 0 0 0 0
14 4 1 0 0 0 0
14 10 2 0 0 0 0
15 6 2 0 0 0 0
16 11 2 0 0 0 0
16 12 1 0 0 0 0
16 15 1 0 0 0 0
17 9 1 0 0 0 0
18 10 1 0 0 0 0
19 11 1 0 0 0 0
20 12 2 0 0 0 0
21 1 1 0 0 0 0
21 14 1 0 0 0 0
22 13 1 0 0 0 0
22 15 1 0 0 0 0
M END
> <DATABASE_ID>
FDB019118
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1
> <INCHI_IDENTIFIER>
InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3
> <INCHI_KEY>
SCZVLDHREVKTSH-UHFFFAOYSA-N
> <FORMULA>
C16H12O6
> <MOLECULAR_WEIGHT>
300.2629
> <EXACT_MASS>
300.063388116
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
34
> <JCHEM_AVERAGE_POLARIZABILITY>
29.735983789529687
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one
> <ALOGPS_LOGP>
3.07
> <JCHEM_LOGP>
2.5490178679999995
> <ALOGPS_LOGS>
-3.64
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.141815517431905
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.576709247833678
> <JCHEM_PKA_STRONGEST_BASIC>
-4.774070434432587
> <JCHEM_POLAR_SURFACE_AREA>
96.22
> <JCHEM_REFRACTIVITY>
79.37710000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.84e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
chrysoeriol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB019118
> <GENERIC_NAME>
Chrysoeriol 7-triglucuronide
$$$$