Mrv1533007131513432D
26 27 0 0 1 0 999 V2000
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9440 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0396 1.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7846 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2695 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0945 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7846 -0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0862 1.6455 0.0000 H 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
14 20 1 6 0 0 0
21 15 1 0 0 0 0
21 17 1 0 0 0 0
22 7 1 0 0 0 0
23 8 1 0 0 0 0
14 24 1 1 0 0 0
15 25 1 1 0 0 0
16 26 1 6 0 0 0
M END
> <DATABASE_ID>
FDB005888
> <DATABASE_NAME>
foodb
> <SMILES>
[H]\C1=C(C)/C[C@]2([H])OC(=O)C(=C)[C@@]2([H])[C@]([H])(OC(C)=O)\C([H])=C(C)\CC1
> <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+/t14-,15+,16+/m1/s1
> <INCHI_KEY>
ORJVLIMAQARNOU-SYQXSARVSA-N
> <FORMULA>
C17H22O4
> <MOLECULAR_WEIGHT>
290.359
> <EXACT_MASS>
290.151809188
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
43
> <JCHEM_AVERAGE_POLARIZABILITY>
31.034676302302536
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3aR,4R,11aS)-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_BASIC>
-6.6367313516367235
> <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>
laurenobiolide
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB005888
> <GENERIC_NAME>
Laurenoniolide
$$$$