Mrv0541 05061312332D
24 26 0 0 0 0 999 V2000
3.4990 -1.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8659 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8659 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1034 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2135 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4990 -0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4534 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6909 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6909 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2135 0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1034 0.0940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1034 2.9519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 2.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
11 1 1 0 0 0 0
11 2 2 0 0 0 0
11 10 1 0 0 0 0
12 3 1 0 0 0 0
12 4 2 0 0 0 0
13 4 1 0 0 0 0
13 7 1 0 0 0 0
14 5 2 0 0 0 0
14 6 1 0 0 0 0
15 5 1 0 0 0 0
15 8 2 0 0 0 0
16 6 2 0 0 0 0
16 8 1 0 0 0 0
17 9 2 0 0 0 0
17 12 1 0 0 0 0
18 7 2 0 0 0 0
18 14 1 0 0 0 0
19 9 1 0 0 0 0
19 13 2 0 0 0 0
20 10 1 0 0 0 0
21 15 1 0 0 0 0
22 16 1 0 0 0 0
23 17 1 0 0 0 0
24 18 1 0 0 0 0
24 19 1 0 0 0 0
M END
> <DATABASE_ID>
FDB021216
> <DATABASE_NAME>
foodb
> <SMILES>
C\C(CO)=C\CC1=CC2=C(OC(=C2)C2=CC(O)=CC(O)=C2)C=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C19H18O5/c1-11(10-20)2-3-12-4-13-7-18(24-19(13)9-17(12)23)14-5-15(21)8-16(22)6-14/h2,4-9,20-23H,3,10H2,1H3/b11-2-
> <INCHI_KEY>
GPKLNIVEGYWQJZ-FUQNDXKWSA-N
> <FORMULA>
C19H18O5
> <MOLECULAR_WEIGHT>
326.3432
> <EXACT_MASS>
326.115423686
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
35.84927122473772
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5-{6-hydroxy-5-[(2Z)-4-hydroxy-3-methylbut-2-en-1-yl]-1-benzofuran-2-yl}benzene-1,3-diol
> <ALOGPS_LOGP>
3.15
> <JCHEM_LOGP>
3.2366955799999992
> <ALOGPS_LOGS>
-3.40
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.963724292910792
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.289069619037733
> <JCHEM_PKA_STRONGEST_BASIC>
-2.725800693506362
> <JCHEM_POLAR_SURFACE_AREA>
94.06
> <JCHEM_REFRACTIVITY>
91.873
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.29e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-{6-hydroxy-5-[(2Z)-4-hydroxy-3-methylbut-2-en-1-yl]-1-benzofuran-2-yl}benzene-1,3-diol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021216
> <GENERIC_NAME>
omega-Hydroxymoracin N
$$$$