Mrv1652305152100122D
29 28 0 0 0 0 999 V2000
-7.3145 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6894 -5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6000 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6894 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8855 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9749 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1711 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2605 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4566 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7421 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0276 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3132 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5460 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5987 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8315 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8842 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1171 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1698 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6881 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5447 -5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4026 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5447 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1698 -5.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9737 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4026 -5.1118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1698 -6.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8842 -5.1118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9737 -5.1118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2592 -3.8743 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 8 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
21 17 1 0 0 0 0
21 19 1 0 0 0 0
22 18 1 0 0 0 0
22 20 1 0 0 0 0
23 20 1 0 0 0 0
24 19 1 0 0 0 0
25 21 1 0 0 0 0
26 23 2 0 0 0 0
27 23 1 0 0 0 0
28 24 2 0 0 0 0
29 22 1 0 0 0 0
29 24 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0004044
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCC(CC(O)=O)OC(=O)CC(O)CCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C24H46O5/c1-3-5-7-9-10-11-12-14-16-18-22(20-23(26)27)29-24(28)19-21(25)17-15-13-8-6-4-2/h21-22,25H,3-20H2,1-2H3,(H,26,27)
> <INCHI_KEY>
PMWHJUYDRMLASR-UHFFFAOYSA-N
> <FORMULA>
C24H46O5
> <MOLECULAR_WEIGHT>
414.627
> <EXACT_MASS>
414.334524581
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
75
> <JCHEM_AVERAGE_POLARIZABILITY>
51.337729186090016
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3-hydroxydecanoyl)oxy]tetradecanoic acid
> <ALOGPS_LOGP>
6.41
> <JCHEM_LOGP>
7.159465226
> <ALOGPS_LOGS>
-5.72
> <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>
116.89799999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.89e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3-hydroxydecanoyl)oxy]tetradecanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$