Mrv1652310091719302D
21 20 0 0 0 0 999 V2000
6.5408 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8263 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2552 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1118 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9697 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3974 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6842 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6829 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3987 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9684 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1131 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8276 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5421 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2565 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9710 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6039 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
13 11 1 0 0 0 0
14 12 1 0 0 0 0
15 13 1 0 0 0 0
16 14 1 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
19 17 1 0 0 0 0
20 18 2 0 0 0 0
21 18 1 0 0 0 0
M END
> <DATABASE_ID>
FDB006898
> <DATABASE_NAME>
foodb
> <SMILES>
OCCCCCCCCCCCCCCCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C18H36O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h19H,1-17H2,(H,20,21)
> <INCHI_KEY>
VLHZUYUOEGBBJB-UHFFFAOYSA-N
> <FORMULA>
C18H36O3
> <MOLECULAR_WEIGHT>
300.483
> <EXACT_MASS>
300.266445019
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
57
> <JCHEM_AVERAGE_POLARIZABILITY>
39.678720878310266
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
18-hydroxyoctadecanoic acid
> <ALOGPS_LOGP>
6.78
> <JCHEM_LOGP>
5.709041491
> <ALOGPS_LOGS>
-5.48
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
16.84394282199214
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019704603348
> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594590354228
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
88.21429999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.00e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
18-hydroxy stearic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB006898
> <GENERIC_NAME>
18-Hydroxyoctadecanoic acid
$$$$