Mrv1572009081522112D
44 44 0 0 0 0 999 V2000
7.2552 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5408 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5408 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8263 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1118 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3974 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6829 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9684 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3020 2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3020 3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0164 4.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0164 4.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7309 5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9697 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6842 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6842 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3987 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3987 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1131 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1131 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8276 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5421 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2565 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9710 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6855 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3999 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1144 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2578 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9723 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6868 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4012 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1157 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8302 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5447 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2591 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5447 -0.4125 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
11 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
1 20 1 0 0 0 0
20 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
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 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
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB006929
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCCC1CC1CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C39H74O5/c1-4-5-6-22-27-35-31-36(35)28-23-18-16-20-24-29-38(41)43-33-37(32-40)44-39(42)30-25-19-15-13-11-9-7-8-10-12-14-17-21-26-34(2)3/h34-37,40H,4-33H2,1-3H3
> <INCHI_KEY>
DGLNJKBASZPSJE-UHFFFAOYSA-N
> <FORMULA>
C39H74O5
> <MOLECULAR_WEIGHT>
623.016
> <EXACT_MASS>
622.553625483
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
118
> <JCHEM_AVERAGE_POLARIZABILITY>
82.57060740966156
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-3-hydroxypropan-2-yl 17-methyloctadecanoate
> <ALOGPS_LOGP>
10.16
> <JCHEM_LOGP>
12.844993833333334
> <ALOGPS_LOGS>
-7.68
> <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>
184.1435
> <JCHEM_ROTATABLE_BOND_COUNT>
35
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.32e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-3-hydroxypropan-2-yl 17-methyloctadecanoate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB24812
> <GENERIC_NAME>
DG(17:0cycw7c/19:iso/0:0)
$$$$