Mrv0541 05061307162D
19 19 0 0 0 0 999 V2000
4.8546 5.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1401 4.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4092 2.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2822 2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0997 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2822 3.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4256 5.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7112 4.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1401 4.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7112 4.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9967 3.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9967 5.2393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1467 2.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5842 4.3038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 -0.1553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 4 1 0 0 0 0
7 5 2 0 0 0 0
11 1 1 0 0 0 0
11 2 1 0 0 0 0
11 8 2 0 0 0 0
12 5 1 0 0 0 0
12 10 2 0 0 0 0
13 8 1 0 0 0 0
13 9 1 0 0 0 0
14 4 1 0 0 0 0
14 12 1 0 0 0 0
15 3 1 0 0 0 0
15 6 1 0 0 0 0
15 9 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 10 1 0 0 0 0
M END
> <DATABASE_ID>
FDB011763
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)=CC(=O)CC(C)(O)CCC(=O)C1=COC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C15H20O4/c1-11(2)8-13(16)9-15(3,18)6-4-14(17)12-5-7-19-10-12/h5,7-8,10,18H,4,6,9H2,1-3H3
> <INCHI_KEY>
GENURIBYATWERM-UHFFFAOYSA-N
> <FORMULA>
C15H20O4
> <MOLECULAR_WEIGHT>
264.3169
> <EXACT_MASS>
264.136159128
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
28.374729186028425
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-(furan-3-yl)-4-hydroxy-4,8-dimethylnon-7-ene-1,6-dione
> <ALOGPS_LOGP>
1.76
> <JCHEM_LOGP>
2.1508193293333333
> <ALOGPS_LOGS>
-3.19
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.313063241811193
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.24225652144506
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8658066379106266
> <JCHEM_POLAR_SURFACE_AREA>
67.51
> <JCHEM_REFRACTIVITY>
73.37749999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.70e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-(furan-3-yl)-4-hydroxy-4,8-dimethylnon-7-ene-1,6-dione
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB011763
> <GENERIC_NAME>
4-Hydroxydehydromyoporone
$$$$