Mrv0541 02241216332D
22 22 0 0 0 0 999 V2000
-4.4916 1.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8447 1.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8447 0.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4916 0.2022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4916 0.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6827 0.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1163 -0.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3066 0.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7402 -0.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9828 -1.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4970 -1.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6880 -1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3642 -1.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3642 -0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9306 -1.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7395 -1.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9828 -0.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7917 -0.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0350 0.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5492 1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7395 1.0925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0350 1.7402 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 22 1 0 0 0 0
3 4 1 0 0 0 0
3 19 1 0 0 0 0
5 6 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 1 0 0 0 0
10 11 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
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
M END
> <DATABASE_ID>
FDB017731
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCCCCCC\C=C1\C(O)C(=C)OC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C19H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(20)16(2)22-19(17)21/h15,18,20H,2-14H2,1H3/b17-15-
> <INCHI_KEY>
FCLYKYQBTSMTJB-ICFOKQHNSA-N
> <FORMULA>
C19H32O3
> <MOLECULAR_WEIGHT>
308.4556
> <EXACT_MASS>
308.23514489
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
38.843180958986466
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3Z)-4-hydroxy-5-methylidene-3-tetradecylideneoxolan-2-one
> <ALOGPS_LOGP>
6.44
> <JCHEM_LOGP>
5.8568609380000005
> <ALOGPS_LOGS>
-5.68
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.12805058116303
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.86557383740255
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6642440151797535
> <JCHEM_POLAR_SURFACE_AREA>
46.53
> <JCHEM_REFRACTIVITY>
91.54169999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.51e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-4-hydroxy-5-methylidene-3-tetradecylideneoxolan-2-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB017731
> <GENERIC_NAME>
Isoobtusilactone A
$$$$