Mrv1533004191514562D
22 24 0 0 0 0 999 V2000
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 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
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6425 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1274 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6425 -0.2549 0.0000 O 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 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 O 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 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 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
-0.7145 -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
4.9524 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7774 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9524 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9524 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 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 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
4 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 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
3 16 1 0 0 0 0
10 16 2 0 0 0 0
12 17 1 0 0 0 0
17 18 1 0 0 0 0
6 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0250254
> <DATABASE_NAME>
hmdb
> <SMILES>
COC1=C2CC(OC2=CC2=C1C(=O)C=C(CO)O2)C(C)(C)O
> <INCHI_IDENTIFIER>
InChI=1S/C16H18O6/c1-16(2,19)13-5-9-11(22-13)6-12-14(15(9)20-3)10(18)4-8(7-17)21-12/h4,6,13,17,19H,5,7H2,1-3H3
> <INCHI_KEY>
ATDBDSBKYKMRGZ-UHFFFAOYSA-N
> <FORMULA>
C16H18O6
> <MOLECULAR_WEIGHT>
306.314
> <EXACT_MASS>
306.1103383
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
40
> <JCHEM_AVERAGE_POLARIZABILITY>
32.036452924981305
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2H,3H,5H-furo[3,2-g]chromen-5-one
> <ALOGPS_LOGP>
1.28
> <JCHEM_LOGP>
0.6160060286666671
> <ALOGPS_LOGS>
-3.03
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.310586614179979
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.500324577849568
> <JCHEM_PKA_STRONGEST_BASIC>
-3.083446631890123
> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001
> <JCHEM_REFRACTIVITY>
79.9064
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.87e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2H,3H-furo[3,2-g]chromen-5-one
> <JCHEM_VEBER_RULE>
0
$$$$