Mrv0541 05061308182D
19 19 0 0 0 0 999 V2000
4.4201 2.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7056 1.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8477 1.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1333 2.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5812 2.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7638 2.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3159 1.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5622 2.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0964 1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7056 2.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8477 2.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0101 2.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2957 2.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2767 2.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9912 2.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2957 3.3679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2767 1.3054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9912 3.3679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9034 1.1384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 4 1 0 0 0 0
7 6 2 0 0 0 0
10 1 1 0 0 0 0
10 2 1 0 0 0 0
11 3 1 0 0 0 0
11 4 1 0 0 0 0
11 8 1 0 0 0 0
12 6 1 0 0 0 0
12 9 2 0 0 0 0
13 5 1 0 0 0 0
13 12 1 0 0 0 0
14 8 1 0 0 0 0
15 10 1 0 0 0 0
15 14 1 0 0 0 0
16 13 2 0 0 0 0
17 14 2 0 0 0 0
18 15 1 0 0 0 0
19 7 1 0 0 0 0
19 9 1 0 0 0 0
M END
> <DATABASE_ID>
FDB013857
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)C(O)C(=O)CC(C)CCC(=O)C1=COC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C15H22O4/c1-10(2)15(18)14(17)8-11(3)4-5-13(16)12-6-7-19-9-12/h6-7,9-11,15,18H,4-5,8H2,1-3H3
> <INCHI_KEY>
HCPDJZNVPUCXHZ-UHFFFAOYSA-N
> <FORMULA>
C15H22O4
> <MOLECULAR_WEIGHT>
266.3328
> <EXACT_MASS>
266.151809192
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
29.3102833631109
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-(furan-3-yl)-7-hydroxy-4,8-dimethylnonane-1,6-dione
> <ALOGPS_LOGP>
2.43
> <JCHEM_LOGP>
2.6407949686666665
> <ALOGPS_LOGS>
-3.30
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.027647945625777
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.183227984190797
> <JCHEM_PKA_STRONGEST_BASIC>
-3.5931822561001274
> <JCHEM_POLAR_SURFACE_AREA>
67.51
> <JCHEM_REFRACTIVITY>
72.36089999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.35e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-(furan-3-yl)-7-hydroxy-4,8-dimethylnonane-1,6-dione
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB013857
> <GENERIC_NAME>
10-Hydroxymyoporone
$$$$