Mrv1652309272007352D
21 23 0 0 0 0 999 V2000
15.8257 2.1216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1103 0.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1091 -0.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8231 -0.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8213 0.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5359 0.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5394 -0.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2577 -0.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9774 -0.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9739 0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2509 0.8831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2600 -1.6053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8217 -1.6048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3965 0.8699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6861 0.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4041 0.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1161 0.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1139 1.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3940 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6849 1.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3884 2.9401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 5 2 0 0 0 0
5 2 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
8 12 2 0 0 0 0
4 13 1 0 0 0 0
2 14 1 0 0 0 0
10 15 1 0 0 0 0
15 16 2 0 0 0 0
2 3 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
3 4 1 0 0 0 0
18 19 1 0 0 0 0
4 7 2 0 0 0 0
19 20 2 0 0 0 0
20 15 1 0 0 0 0
19 21 1 0 0 0 0
18 1 1 0 0 0 0
M END
> <DATABASE_ID>
FDB021653
> <DATABASE_NAME>
foodb
> <SMILES>
OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C(O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
> <INCHI_KEY>
IQPNAANSBPBGFQ-UHFFFAOYSA-N
> <FORMULA>
C15H10O6
> <MOLECULAR_WEIGHT>
286.2363
> <EXACT_MASS>
286.047738052
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
31
> <JCHEM_AVERAGE_POLARIZABILITY>
27.727516971367624
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
> <ALOGPS_LOGP>
2.73
> <JCHEM_LOGP>
2.4031238119999996
> <ALOGPS_LOGS>
-3.32
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.069737468610946
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.574503413930256
> <JCHEM_PKA_STRONGEST_BASIC>
-5.382358240962719
> <JCHEM_POLAR_SURFACE_AREA>
107.22
> <JCHEM_REFRACTIVITY>
74.8948
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.38e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
luteolin
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021653
> <GENERIC_NAME>
Luteolin 7-rhamnosylglucoside
$$$$