DG(18:1(12Z)-O(9S,10R)/22:0/0:0)
Mrv1652309192105552D
49 49 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
10.3284 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6143 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9002 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1861 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4720 -8.1448 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
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0296760
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCC1OC1C\C=C/CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C43H80O6/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-27-32-36-43(46)48-39(37-44)38-47-42(45)35-31-28-24-26-30-34-41-40(49-41)33-29-25-10-8-6-4-2/h25,29,39-41,44H,3-24,26-28,30-38H2,1-2H3/b29-25-/t39-,40?,41?/m0/s1
> <INCHI_KEY>
XNXACDCPXSBYGP-MPYWMXHBSA-N
> <FORMULA>
C43H80O6
> <MOLECULAR_WEIGHT>
693.107
> <EXACT_MASS>
692.595490296
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
129
> <JCHEM_AVERAGE_POLARIZABILITY>
90.52786054645662
> <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 docosanoate
> <ALOGPS_LOGP>
10.34
> <JCHEM_LOGP>
13.897802883666664
> <ALOGPS_LOGS>
-7.67
> <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>
205.1444
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.47e-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 docosanoate
> <JCHEM_VEBER_RULE>
0
$$$$