DG(i-15:0/18:1(9Z)-O(12,13)/0:0)
Mrv1652309192122382D
42 42 0 0 1 0 999 V2000
24.1444 -6.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1832 -7.0352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.2217 -6.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1443 -5.3701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2603 -7.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.1828 -8.1454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5458 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5458 -5.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8317 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1176 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4035 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6894 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9753 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2612 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5471 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8329 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1188 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4047 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6906 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9764 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2623 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2623 -6.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4684 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4684 -9.3293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7543 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0402 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3260 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6119 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8978 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1837 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4696 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7555 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9305 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2164 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5023 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5023 -9.3293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7881 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0740 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3599 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6458 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9316 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2175 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 6 1 0 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
5 3 1 0 0 0 0
6 23 1 0 0 0 0
7 5 1 0 0 0 0
7 8 2 0 0 0 0
7 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
20 21 1 0 0 0 0
20 22 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 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 2 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
35 37 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
M END
> <DATABASE_ID>
HMDB0299049
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCC1OC1C\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C36H66O6/c1-4-5-19-25-33-34(42-33)26-21-16-12-9-10-14-18-23-28-36(39)41-32(29-37)30-40-35(38)27-22-17-13-8-6-7-11-15-20-24-31(2)3/h16,21,31-34,37H,4-15,17-20,22-30H2,1-3H3/b21-16-/t32-,33?,34?/m0/s1
> <INCHI_KEY>
NOKOUMRHEFNZBZ-NMWGUUTGSA-N
> <FORMULA>
C36H66O6
> <MOLECULAR_WEIGHT>
594.918
> <EXACT_MASS>
594.485939845
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
108
> <JCHEM_AVERAGE_POLARIZABILITY>
75.18197130951862
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-{[(9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy}propyl 13-methyltetradecanoate
> <ALOGPS_LOGP>
9.19
> <JCHEM_LOGP>
10.628272660000002
> <ALOGPS_LOGS>
-7.44
> <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>
85.36
> <JCHEM_REFRACTIVITY>
172.88499999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
32
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.17e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-{[(9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy}propyl 13-methyltetradecanoate
> <JCHEM_VEBER_RULE>
0
$$$$