DG(18:1(12Z)-O(9S,10R)/i-18:0/0:0)
Mrv1652309202103142D
45 45 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
14.8329 -5.8512 0.0000 O 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
11.8656 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1514 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4373 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7232 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0091 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2950 -6.6226 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
16.0414 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3273 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6131 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8990 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1849 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4708 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7566 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0425 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0425 -7.7329 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 27 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
16 18 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 2 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
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
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
43 45 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0299669
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC\C=C/CC1OC1CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C39H72O6/c1-4-5-6-7-18-23-28-36-37(45-36)29-24-19-16-21-25-30-38(41)43-33-35(32-40)44-39(42)31-26-20-15-13-11-9-8-10-12-14-17-22-27-34(2)3/h18,23,34-37,40H,4-17,19-22,24-33H2,1-3H3/b23-18-/t35-,36?,37?/m0/s1
> <INCHI_KEY>
VVGBLCUXVBVNMC-VHGXFIKMSA-N
> <FORMULA>
C39H72O6
> <MOLECULAR_WEIGHT>
636.999
> <EXACT_MASS>
636.532890038
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
117
> <JCHEM_AVERAGE_POLARIZABILITY>
81.68789202022695
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-[(8-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}octanoyl)oxy]propan-2-yl 16-methylheptadecanoate
> <ALOGPS_LOGP>
9.73
> <JCHEM_LOGP>
11.961978654999998
> <ALOGPS_LOGS>
-7.60
> <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>
85.35999999999999
> <JCHEM_REFRACTIVITY>
186.68800000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
35
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.61e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-[(8-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}octanoyl)oxy]propan-2-yl 16-methylheptadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$