DG(8:0/0:0/18:1(12Z)-O(9S,10R))
Mrv1652309192108582D
35 35 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
23.4298 -4.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4298 -4.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.7157 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0016 -4.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2875 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5734 -4.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8592 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1451 -4.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4310 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7169 -4.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7169 -4.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0028 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2886 -4.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5745 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7495 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0354 -4.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3213 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6072 -4.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8931 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1790 -4.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
2 6 1 6 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
4 16 1 0 0 0 0
5 3 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
16 17 2 0 0 0 0
16 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
21 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
25 26 1 0 0 0 0
25 27 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 2 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
M END
> <DATABASE_ID>
HMDB0297177
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCC1OC1C\C=C/CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C29H52O6/c1-3-5-7-9-12-15-19-26-27(35-26)20-16-13-10-14-18-22-29(32)34-24-25(30)23-33-28(31)21-17-11-8-6-4-2/h12,15,25-27,30H,3-11,13-14,16-24H2,1-2H3/b15-12-/t25-,26?,27?/m1/s1
> <INCHI_KEY>
AQLDCWBRWPQWNC-WZIAXLQJSA-N
> <FORMULA>
C29H52O6
> <MOLECULAR_WEIGHT>
496.729
> <EXACT_MASS>
496.376389394
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
87
> <JCHEM_AVERAGE_POLARIZABILITY>
61.901400195665985
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-hydroxy-3-(octanoyloxy)propyl 8-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}octanoate
> <ALOGPS_LOGP>
7.28
> <JCHEM_LOGP>
7.673841573666666
> <ALOGPS_LOGS>
-6.73
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.631221427732253
> <JCHEM_PKA_STRONGEST_BASIC>
-3.3975037475099112
> <JCHEM_POLAR_SURFACE_AREA>
85.36
> <JCHEM_REFRACTIVITY>
140.7304
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.27e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-(octanoyloxy)propyl 8-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}octanoate
> <JCHEM_VEBER_RULE>
0
$$$$