Mrv0541 02241223372D
19 21 0 0 0 0 999 V2000
1.9384 -1.5668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1131 -1.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6180 -2.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1243 -2.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5358 -1.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3611 -1.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6083 -2.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7009 -0.9074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0414 -0.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6180 -0.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9384 -0.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8555 -0.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1960 0.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4537 0.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0407 0.8245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8555 1.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1960 1.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4537 1.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2065 2.2270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 8 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
15 18 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
M END
> <DATABASE_ID>
FDB004166
> <DATABASE_NAME>
foodb
> <SMILES>
CC1CCC2C(OC(=O)C2=C)C2(C)OC(=O)CCC12
> <INCHI_IDENTIFIER>
InChI=1S/C15H20O4/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(16)19-15/h8,10-11,13H,2,4-7H2,1,3H3
> <INCHI_KEY>
FZYIWDQVFMUXPW-UHFFFAOYSA-N
> <FORMULA>
C15H20O4
> <MOLECULAR_WEIGHT>
264.3169
> <EXACT_MASS>
264.136159128
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
27.818011471457226
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1,9-dimethyl-5-methylidene-3,14-dioxatricyclo[8.4.0.0²,⁶]tetradecane-4,13-dione
> <ALOGPS_LOGP>
2.81
> <JCHEM_LOGP>
2.654705635333333
> <ALOGPS_LOGS>
-2.96
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.652545607537194
> <JCHEM_POLAR_SURFACE_AREA>
52.6
> <JCHEM_REFRACTIVITY>
67.89529999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.88e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1,9-dimethyl-5-methylidene-3,14-dioxatricyclo[8.4.0.0²,⁶]tetradecane-4,13-dione
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB004166
> <GENERIC_NAME>
Psilostachyin C
$$$$