Mrv1572009081522132D
46 46 0 0 0 0 999 V2000
32.2480 -9.8921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.5335 -10.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.5335 -11.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.8190 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1046 -10.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3901 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6756 -10.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9612 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2467 -10.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5322 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8177 -10.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1033 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3888 -10.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6743 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9599 -10.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2454 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5309 -10.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8164 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1020 -10.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3875 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1020 -11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.9624 -10.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.6769 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.6769 -9.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.3914 -8.6546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.3914 -10.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.1059 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.1059 -9.0671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.8203 -10.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.5348 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.2493 -10.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.9637 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.6782 -10.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.3927 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.1072 -10.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.8216 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.5361 -10.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.2506 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.6631 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.0756 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.7900 -10.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.5045 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.2190 -10.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.9335 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.6479 -10.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.3624 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 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 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
1 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
23 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB006951
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCCC1CC1CCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C41H78O5/c1-4-5-6-24-29-37-33-38(37)30-25-20-16-14-18-22-27-32-41(44)46-39(34-42)35-45-40(43)31-26-21-17-13-11-9-7-8-10-12-15-19-23-28-36(2)3/h36-39,42H,4-35H2,1-3H3
> <INCHI_KEY>
NSQFOAKLLBEHFD-UHFFFAOYSA-N
> <FORMULA>
C41H78O5
> <MOLECULAR_WEIGHT>
651.07
> <EXACT_MASS>
650.584925612
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
124
> <JCHEM_AVERAGE_POLARIZABILITY>
86.39942401255786
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-3-hydroxypropyl 17-methyloctadecanoate
> <ALOGPS_LOGP>
10.34
> <JCHEM_LOGP>
13.734131163333334
> <ALOGPS_LOGS>
-7.72
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557
> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563
> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001
> <JCHEM_REFRACTIVITY>
193.3455
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.23e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-3-hydroxypropyl 17-methyloctadecanoate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB24834
> <GENERIC_NAME>
DG(19:iso/19:0cycv8c/0:0)
$$$$