Mrv0541 02241201182D
22 21 0 0 1 0 999 V2000
12.2837 -5.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9981 -5.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7126 -5.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4271 -5.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1416 -5.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8560 -5.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5706 -5.4333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.2850 -5.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9995 -5.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7140 -5.8458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9995 -4.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5692 -5.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8547 -5.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1403 -5.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9133 -4.7061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1574 -4.6564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4258 -5.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7113 -5.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9969 -5.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2824 -5.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5679 -5.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8535 -5.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 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 2 0 0 0 0
11 9 1 0 0 0 0
1 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
7 15 1 1 0 0 0
7 16 1 6 0 0 0
17 14 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
21 20 1 0 0 0 0
22 21 1 0 0 0 0
M END
> <DATABASE_ID>
FDB027884
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](O)(CCCCCCCCCCCCCCC)CC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m1/s1
> <INCHI_KEY>
POMQYTSPMKEQNB-QGZVFWFLSA-N
> <FORMULA>
C18H36O3
> <MOLECULAR_WEIGHT>
300.4766
> <EXACT_MASS>
300.266445018
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
39.383811145215375
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R)-3-hydroxyoctadecanoic acid
> <ALOGPS_LOGP>
6.83
> <JCHEM_LOGP>
5.914909040666667
> <ALOGPS_LOGS>
-5.30
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
15.288498288670866
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.671850167040888
> <JCHEM_PKA_STRONGEST_BASIC>
-2.798587426318786
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
87.80109999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.52e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-hydroxyoctadecanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB027884
> <GENERIC_NAME>
(R)-3-Hydroxy-Octadecanoic acid
$$$$