Mrv1652309112115592D
21 21 0 0 0 0 999 V2000
8.5869 4.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3014 3.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0158 4.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7303 3.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4448 4.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1593 3.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8737 4.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5882 3.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3027 4.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0171 3.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7316 4.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4461 3.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1605 4.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8750 3.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5895 4.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4020 4.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1198 3.7574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3073 5.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4949 5.3079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8376 5.7966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5555 6.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 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
15 17 1 0 0 0 0
15 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0254605
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCC1(CO1)C(=O)OC
> <INCHI_IDENTIFIER>
InChI=1S/C18H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(16-21-18)17(19)20-2/h3-16H2,1-2H3
> <INCHI_KEY>
RSSDZUNGAWCFPT-UHFFFAOYSA-N
> <FORMULA>
C18H34O3
> <MOLECULAR_WEIGHT>
298.467
> <EXACT_MASS>
298.250794955
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
55
> <JCHEM_AVERAGE_POLARIZABILITY>
38.17131327228937
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl 2-tetradecyloxirane-2-carboxylate
> <ALOGPS_LOGP>
6.54
> <JCHEM_LOGP>
6.078970404666666
> <ALOGPS_LOGS>
-6.48
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.277075913874071
> <JCHEM_POLAR_SURFACE_AREA>
38.83
> <JCHEM_REFRACTIVITY>
86.09179999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.78e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl palmoxirate
> <JCHEM_VEBER_RULE>
0
$$$$