Mrv0541 02241219302D
35 38 0 0 0 0 999 V2000
-2.5003 -1.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7853 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7853 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0703 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3568 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3581 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0718 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0718 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7867 -1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7867 -2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5017 -2.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5017 -3.2998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2152 -3.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0703 -1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3568 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3581 -1.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3581 1.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0703 1.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7853 1.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7853 2.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0703 2.8872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5003 1.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2138 1.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9287 1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6437 1.6498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9287 2.8872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2138 2.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5003 2.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5003 3.7122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9302 -2.4748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2152 -2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2152 -1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5017 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9302 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6437 -1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 14 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 17 2 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 33 2 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
20 28 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 27 1 0 0 0 0
24 25 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
M END
> <DATABASE_ID>
FDB002441
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(OC3OC(CO)C(O)C(O)C3O)C=C(O)C=C2O1
> <INCHI_IDENTIFIER>
InChI=1S/C23H24O12/c1-31-15-3-9(4-16(32-2)19(15)27)12-7-11(26)18-13(33-12)5-10(25)6-14(18)34-23-22(30)21(29)20(28)17(8-24)35-23/h3-7,17,20-25,27-30H,8H2,1-2H3
> <INCHI_KEY>
FLSOTPIEFVBPBU-UHFFFAOYSA-N
> <FORMULA>
C23H24O12
> <MOLECULAR_WEIGHT>
492.4295
> <EXACT_MASS>
492.126776232
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_AVERAGE_POLARIZABILITY>
48.145335300273075
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
> <ALOGPS_LOGP>
0.66
> <JCHEM_LOGP>
-0.5267214910000001
> <ALOGPS_LOGS>
-2.93
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.630058876379408
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.525148314117786
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923463095067
> <JCHEM_POLAR_SURFACE_AREA>
184.59999999999997
> <JCHEM_REFRACTIVITY>
117.9847
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.85e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB002441
> <GENERIC_NAME>
Tricin 5-glucoside
$$$$