DG(18:3(9,11,15)-OH(13)/0:0/19:0)
Mrv1652309192101542D
46 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
14.1188 -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
11.9764 -5.8512 0.0000 O 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
10.5482 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8341 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1200 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4059 -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
17.0028 -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
14.8604 -4.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1463 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4322 -4.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7181 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0040 -4.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2899 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5757 -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 27 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
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 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
22 23 1 0 0 0 0
23 24 2 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
M END
> <DATABASE_ID>
HMDB0296206
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C\C=C\C(O)C\C=C\CC
> <INCHI_IDENTIFIER>
InChI=1S/C40H72O6/c1-3-5-7-8-9-10-11-12-13-14-15-16-19-22-25-29-33-39(43)45-35-38(42)36-46-40(44)34-30-26-23-20-17-18-21-24-28-32-37(41)31-27-6-4-2/h6,21,24,27-28,32,37-38,41-42H,3-5,7-20,22-23,25-26,29-31,33-36H2,1-2H3/b24-21+,27-6+,32-28+/t37?,38-/m0/s1
> <INCHI_KEY>
UKGZOENKZUBVFZ-WXALRWOUSA-N
> <FORMULA>
C40H72O6
> <MOLECULAR_WEIGHT>
649.01
> <EXACT_MASS>
648.532890038
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
118
> <JCHEM_AVERAGE_POLARIZABILITY>
85.29712949342345
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-hydroxy-3-{[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy}propyl nonadecanoate
> <ALOGPS_LOGP>
9.73
> <JCHEM_LOGP>
11.90936107
> <ALOGPS_LOGS>
-7.37
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
17.72082648669591
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.631221427732253
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6087072666743367
> <JCHEM_POLAR_SURFACE_AREA>
93.06
> <JCHEM_REFRACTIVITY>
195.5692
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.78e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-{[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy}propyl nonadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$