Mrv0541 02241221242D
23 25 0 0 0 0 999 V2000
-4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1715 -2.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9920 -2.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3276 -1.7895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.8250 0.0000 O 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 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 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
11 12 2 0 0 0 0
7 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
11 17 1 0 0 0 0
10 18 1 0 0 0 0
18 19 1 0 0 0 0
9 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
8 22 1 0 0 0 0
4 23 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0302539
> <DATABASE_NAME>
hmdb
> <SMILES>
COC1=C2C=COC2=C(OCC(O)C(C)=C)C2=C1C=CC(=O)O2
> <INCHI_IDENTIFIER>
InChI=1S/C17H16O6/c1-9(2)12(18)8-22-17-15-11(6-7-21-15)14(20-3)10-4-5-13(19)23-16(10)17/h4-7,12,18H,1,8H2,2-3H3
> <INCHI_KEY>
UBAMGTKSOKGECF-UHFFFAOYSA-N
> <FORMULA>
C17H16O6
> <MOLECULAR_WEIGHT>
316.3053
> <EXACT_MASS>
316.094688244
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
31.932338628391395
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
9-[(2-hydroxy-3-methylbut-3-en-1-yl)oxy]-4-methoxy-7H-furo[3,2-g]chromen-7-one
> <ALOGPS_LOGP>
2.18
> <JCHEM_LOGP>
1.971416637666666
> <ALOGPS_LOGS>
-3.49
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.838799406843645
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0685236524890382
> <JCHEM_POLAR_SURFACE_AREA>
78.13000000000001
> <JCHEM_REFRACTIVITY>
82.72330000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.02e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
9-[(2-hydroxy-3-methylbut-3-en-1-yl)oxy]-4-methoxyfuro[3,2-g]chromen-7-one
> <JCHEM_VEBER_RULE>
0
$$$$