Mrv0541 05061309192D
21 22 0 0 0 0 999 V2000
5.8628 3.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5933 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2841 2.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1743 4.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8628 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8628 1.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3779 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5933 2.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8086 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3779 2.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5933 0.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5391 2.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6593 3.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8086 2.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3237 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3237 1.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0542 1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4797 4.0797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2292 1.4924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3237 3.2398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5391 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
7 5 1 0 0 0 0
10 1 1 0 0 0 0
10 6 1 0 0 0 0
10 8 2 0 0 0 0
11 2 1 0 0 0 0
11 7 2 0 0 0 0
11 9 1 0 0 0 0
12 3 2 0 0 0 0
13 4 1 0 0 0 0
14 8 1 0 0 0 0
15 9 1 0 0 0 0
16 12 1 0 0 0 0
16 14 1 0 0 0 0
16 15 1 0 0 0 0
17 12 1 0 0 0 0
18 13 2 0 0 0 0
19 17 2 0 0 0 0
20 13 1 0 0 0 0
20 14 1 0 0 0 0
21 15 1 0 0 0 0
21 17 1 0 0 0 0
M END
> <DATABASE_ID>
FDB015713
> <DATABASE_NAME>
foodb
> <SMILES>
CC(=O)OC1\C=C(C)/CC\C=C(C)/CC2OC(=O)C(=C)C12
> <INCHI_IDENTIFIER>
InChI=1S/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h7-8,14-16H,3,5-6,9H2,1-2,4H3/b10-8-,11-7-
> <INCHI_KEY>
ORJVLIMAQARNOU-ACBQZUGDSA-N
> <FORMULA>
C17H22O4
> <MOLECULAR_WEIGHT>
290.3542
> <EXACT_MASS>
290.151809192
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
30.885035467134863
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6,10-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,7H,8H,11H,11aH-cyclodeca[b]furan-4-yl acetate
> <ALOGPS_LOGP>
3.31
> <JCHEM_LOGP>
2.9121302570000003
> <ALOGPS_LOGS>
-3.54
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.205119086494979
> <JCHEM_PKA_STRONGEST_BASIC>
-6.636731350789225
> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001
> <JCHEM_REFRACTIVITY>
80.6686
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.33e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6,10-dimethyl-3-methylidene-2-oxo-3aH,4H,7H,8H,11H,11aH-cyclodeca[b]furan-4-yl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB015713
> <GENERIC_NAME>
Laurenobiolide
$$$$