Mrv1652305152100122D
31 30 0 0 0 0 999 V2000
-8.5520 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8809 -5.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8375 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8809 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1230 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1664 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4086 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4519 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6941 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9796 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2651 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5507 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8362 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1217 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7374 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4073 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0230 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6928 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3085 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0217 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8796 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7362 -5.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5940 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7362 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0217 -6.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1651 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5940 -5.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0217 -7.0638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6928 -5.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1651 -5.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4506 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 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 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
15 8 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 1 0 0 0 0
23 19 1 0 0 0 0
23 21 1 0 0 0 0
24 20 1 0 0 0 0
24 22 1 0 0 0 0
25 22 1 0 0 0 0
26 21 1 0 0 0 0
27 23 1 0 0 0 0
28 25 2 0 0 0 0
29 25 1 0 0 0 0
30 26 2 0 0 0 0
31 24 1 0 0 0 0
31 26 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0004034
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCCCC(CC(O)=O)OC(=O)CC(O)CCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C26H50O5/c1-3-5-7-9-10-11-12-13-14-16-18-20-24(22-25(28)29)31-26(30)21-23(27)19-17-15-8-6-4-2/h23-24,27H,3-22H2,1-2H3,(H,28,29)
> <INCHI_KEY>
BUQWHYVAPSQDMM-UHFFFAOYSA-N
> <FORMULA>
C26H50O5
> <MOLECULAR_WEIGHT>
442.681
> <EXACT_MASS>
442.36582471
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
81
> <JCHEM_AVERAGE_POLARIZABILITY>
55.55498210383922
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3-hydroxydecanoyl)oxy]hexadecanoic acid
> <ALOGPS_LOGP>
7.25
> <JCHEM_LOGP>
8.048602555999999
> <ALOGPS_LOGS>
-6.24
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
15.000097592272493
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.396293230703023
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7987575902749056
> <JCHEM_POLAR_SURFACE_AREA>
83.83
> <JCHEM_REFRACTIVITY>
126.09999999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.53e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3-hydroxydecanoyl)oxy]hexadecanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$