Mrv0541 05061305392D
23 22 0 0 0 0 999 V2000
-10.5039 -4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0710 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7895 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0750 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3605 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6461 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9316 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2171 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5026 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7882 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0737 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3592 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6448 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9303 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5013 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9276 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3565 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2158 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2131 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3565 -6.5408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2158 -4.4783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2131 -4.4783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6421 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 3 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
14 13 1 0 0 0 0
17 2 1 0 0 0 0
18 14 1 0 0 0 0
18 15 1 0 0 0 0
19 15 1 0 0 0 0
19 16 1 0 0 0 0
20 17 2 0 0 0 0
21 18 2 0 0 0 0
22 19 1 0 0 0 0
23 16 1 0 0 0 0
23 17 1 0 0 0 0
M END
> <DATABASE_ID>
FDB002996
> <DATABASE_NAME>
foodb
> <SMILES>
CC(=O)OCC(O)CC(=O)CCCCCCCCCCCC#C
> <INCHI_IDENTIFIER>
InChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h1,19,22H,4-16H2,2H3
> <INCHI_KEY>
HZHSVQVECJXVRP-UHFFFAOYSA-N
> <FORMULA>
C19H32O4
> <MOLECULAR_WEIGHT>
324.455
> <EXACT_MASS>
324.230059512
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
39.73764236245943
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-hydroxy-4-oxoheptadec-16-yn-1-yl acetate
> <ALOGPS_LOGP>
4.52
> <JCHEM_LOGP>
4.120471365333333
> <ALOGPS_LOGS>
-4.64
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.76739194048016
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.25320552705714
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1194599416799935
> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001
> <JCHEM_REFRACTIVITY>
91.40989999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.51e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-4-oxoheptadec-16-yn-1-yl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB002996
> <GENERIC_NAME>
1-Acetoxy-2-hydroxy-16-heptadecyn-4-one
$$$$