Mrv0541 02241221542D
30 33 0 0 0 0 999 V2000
-1.7869 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5005 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2155 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9305 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9305 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6441 1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2155 2.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2155 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5005 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7869 1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0716 2.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0716 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7854 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7854 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5005 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5005 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2141 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2141 -2.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0716 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3567 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3567 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3584 2.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3584 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0720 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0720 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3584 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2141 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9291 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9291 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6441 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 25 1 0 0 0 0
2 3 1 0 0 0 0
2 9 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
12 21 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
15 27 2 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
17 29 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 26 2 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0303793
> <DATABASE_NAME>
hmdb
> <SMILES>
OC1COC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C(O)=C2)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C20H18O10/c21-10-2-1-8(3-11(10)22)15-6-13(24)17-12(23)4-9(5-16(17)30-15)29-20-19(27)18(26)14(25)7-28-20/h1-6,14,18-23,25-27H,7H2
> <INCHI_KEY>
DKVCLOWHUOSJGW-UHFFFAOYSA-N
> <FORMULA>
C20H18O10
> <MOLECULAR_WEIGHT>
418.3509
> <EXACT_MASS>
418.089996796
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
40.511086912205684
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one
> <ALOGPS_LOGP>
0.87
> <JCHEM_LOGP>
0.7653906606666665
> <ALOGPS_LOGS>
-2.80
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.920217446254055
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.297405389908997
> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265985037685867
> <JCHEM_POLAR_SURFACE_AREA>
166.14
> <JCHEM_REFRACTIVITY>
101.0767
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.70e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]chromen-4-one
> <JCHEM_VEBER_RULE>
0
$$$$