Mrv1652303102016542D
29 32 0 0 0 0 999 V2000
-0.1768 1.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0018 1.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4143 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0018 0.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1768 0.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0607 2.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2357 2.4897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2357 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4732 1.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2982 1.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0607 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4732 0.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2982 0.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7107 1.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4732 3.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2393 1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6518 0.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0643 1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7788 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6038 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1913 -0.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4768 0.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8893 -0.3682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0163 -0.0663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4006 0.4347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9923 1.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5798 2.1596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5756 2.0285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5357 1.0608 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
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 8 2 0 0 0 0
7 1 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
8 11 1 0 0 0 0
1 8 1 0 0 0 0
10 9 2 0 0 0 0
10 14 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
9 11 1 0 0 0 0
6 15 2 0 0 0 0
3 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 17 1 0 0 0 0
22 23 1 0 0 0 0
21 24 1 0 0 0 0
20 25 1 0 0 0 0
19 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
14 29 1 0 0 0 0
M END
> <DATABASE_ID>
FDB031407
> <DATABASE_NAME>
foodb
> <SMILES>
OC1C(O)C(OC2=CC=C3C(OC(=O)C4=CC(O)=CC=C34)=C2)OC(C1O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C19H16O10/c20-7-1-3-9-10-4-2-8(6-12(10)28-18(26)11(9)5-7)27-19-15(23)13(21)14(22)16(29-19)17(24)25/h1-6,13-16,19-23H,(H,24,25)
> <INCHI_KEY>
KXBXNRJGUDTJQS-UHFFFAOYSA-N
> <FORMULA>
C19H16O10
> <MOLECULAR_WEIGHT>
404.3243
> <EXACT_MASS>
404.074346732
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
45
> <JCHEM_AVERAGE_POLARIZABILITY>
37.9274886384712
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-({8-hydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)oxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.56
> <JCHEM_LOGP>
0.37040324266666635
> <ALOGPS_LOGS>
-2.33
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.365374077490718
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.19016794866103
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267697279613
> <JCHEM_POLAR_SURFACE_AREA>
162.98000000000002
> <JCHEM_REFRACTIVITY>
92.91269999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.87e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-({8-hydroxy-6-oxobenzo[c]chromen-3-yl}oxy)oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB031407
> <GENERIC_NAME>
Urolithin A-3-O-glucuronide
$$$$