Mrv0541 05061309192D
19 20 0 0 0 0 999 V2000
1.2890 1.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3328 3.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8808 0.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9012 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1925 2.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7958 0.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5643 1.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0871 1.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8556 2.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3652 0.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6697 2.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9817 0.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7502 1.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4589 0.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5832 1.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9610 3.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6904 -0.4735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3551 2.0620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1061 2.2240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 4 1 0 0 0 0
8 1 1 0 0 0 0
8 4 1 0 0 0 0
8 6 2 0 0 0 0
9 2 1 0 0 0 0
9 7 2 0 0 0 0
10 3 2 0 0 0 0
11 5 1 0 0 0 0
11 9 1 0 0 0 0
12 6 1 0 0 0 0
13 7 1 0 0 0 0
14 10 1 0 0 0 0
14 12 1 0 0 0 0
14 13 1 0 0 0 0
15 10 1 0 0 0 0
16 11 1 0 0 0 0
17 12 1 0 0 0 0
18 15 2 0 0 0 0
19 13 1 0 0 0 0
19 15 1 0 0 0 0
M END
> <DATABASE_ID>
FDB015715
> <DATABASE_NAME>
foodb
> <SMILES>
C\C1=C/C(O)C2C(OC(=O)C2=C)\C=C(C)\C(O)CC1
> <INCHI_IDENTIFIER>
InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6-7,11-14,16-17H,3-5H2,1-2H3/b8-6+,9-7+
> <INCHI_KEY>
YMNZWKHEJQGPIA-CDJQDVQCSA-N
> <FORMULA>
C15H20O4
> <MOLECULAR_WEIGHT>
264.3169
> <EXACT_MASS>
264.136159128
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
27.6651825772664
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4,9-dihydroxy-6,10-dimethyl-3-methylidene-2H,3H,3aH,4H,7H,8H,9H,11aH-cyclodeca[b]furan-2-one
> <ALOGPS_LOGP>
0.98
> <JCHEM_LOGP>
1.3961012396666665
> <ALOGPS_LOGS>
-1.85
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.594135220632694
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.070206921271711
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9722475352027846
> <JCHEM_POLAR_SURFACE_AREA>
66.76
> <JCHEM_REFRACTIVITY>
72.87859999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.70e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4,9-dihydroxy-6,10-dimethyl-3-methylidene-3aH,4H,7H,8H,9H,11aH-cyclodeca[b]furan-2-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB015715
> <GENERIC_NAME>
Tavulin
$$$$