Mrv1533004181502462D
26 26 0 0 0 0 999 V2000
7.7585 -8.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4729 -7.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1874 -8.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9019 -7.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6163 -8.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3308 -7.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0453 -8.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7598 -7.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4742 -8.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1887 -7.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9032 -8.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6176 -7.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3321 -8.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0466 -7.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7611 -8.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4755 -7.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4755 -6.9076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1900 -8.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9437 -7.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1152 -7.0026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4957 -8.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3162 -8.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6517 -7.5827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0832 -9.1371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2762 -8.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6631 -9.5176 0.0000 O 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 2 0 0 0 0
16 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
21 24 1 0 0 0 0
24 25 1 0 0 0 0
18 25 1 0 0 0 0
25 26 2 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0007088
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCCCCCC(=O)C1=C(O)C(CO)OC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C21H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(23)19-20(24)18(16-22)26-21(19)25/h18,22,24H,2-16H2,1H3
> <INCHI_KEY>
KZTSLHQKWLYYAC-UHFFFAOYSA-N
> <FORMULA>
C21H36O5
> <MOLECULAR_WEIGHT>
368.514
> <EXACT_MASS>
368.256274259
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
62
> <JCHEM_AVERAGE_POLARIZABILITY>
44.8716700693029
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-hexadecanoyl-4-hydroxy-5-(hydroxymethyl)-2,5-dihydrofuran-2-one
> <ALOGPS_LOGP>
5.64
> <JCHEM_LOGP>
5.632230850666668
> <ALOGPS_LOGS>
-5.22
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.73852086422777
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.45706380908398225
> <JCHEM_PKA_STRONGEST_BASIC>
-3.007141409257094
> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001
> <JCHEM_REFRACTIVITY>
103.16749999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.21e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-hexadecanoyl-4-hydroxy-5-(hydroxymethyl)-5H-furan-2-one
> <JCHEM_VEBER_RULE>
0
$$$$