Mrv0541 02241223402D
19 21 0 0 0 0 999 V2000
-1.9430 0.2426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1332 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9717 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1612 -1.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8094 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0808 -1.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7283 -2.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3766 -1.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2143 -0.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9430 -0.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2143 1.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5668 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5668 0.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2430 0.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4857 -0.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0528 -0.0811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6479 0.8909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2430 1.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4857 2.2671 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
2 13 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 15 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 15 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
M END
> <DATABASE_ID>
FDB005896
> <DATABASE_NAME>
foodb
> <SMILES>
CC12CCCC(=C)C1(O)C1OC(=O)C(=C)C1C(O)C2
> <INCHI_IDENTIFIER>
InChI=1S/C15H20O4/c1-8-5-4-6-14(3)7-10(16)11-9(2)13(17)19-12(11)15(8,14)18/h10-12,16,18H,1-2,4-7H2,3H3
> <INCHI_KEY>
CMVJNYSIDKGGLC-UHFFFAOYSA-N
> <FORMULA>
C15H20O4
> <MOLECULAR_WEIGHT>
264.3169
> <EXACT_MASS>
264.136159128
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
27.92395249008817
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4,9a-dihydroxy-5a-methyl-3,9-dimethylidene-dodecahydronaphtho[1,2-b]furan-2-one
> <ALOGPS_LOGP>
0.89
> <JCHEM_LOGP>
1.3212361369999999
> <ALOGPS_LOGS>
-1.79
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.847297867027688
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.302999093508956
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9066168675496264
> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999
> <JCHEM_REFRACTIVITY>
68.83419999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.32e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4,9a-dihydroxy-5a-methyl-3,9-dimethylidene-hexahydro-3aH-naphtho[1,2-b]furan-2-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB005896
> <GENERIC_NAME>
Rothin B
$$$$