DG(10:0/18:1(12Z)-2OH(9,10)/0:0)
Mrv1652309182103512D
38 37 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
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 2 0 0 0 0 0 0 0 0 0
16.7555 -9.3293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0414 -8.1448 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.0414 -7.3734 0.0000 O 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
13.7881 -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 18 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
18 19 2 0 0 0 0
18 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
26 27 1 0 0 0 0
27 28 1 6 0 0 0
27 29 1 0 0 0 0
29 30 1 6 0 0 0
29 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
36 37 1 0 0 0 0
37 38 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0294513
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC[C@H](O)[C@@H](O)C\C=C/CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C31H58O7/c1-3-5-7-9-11-15-19-23-30(35)37-26-27(25-32)38-31(36)24-20-16-12-14-18-22-29(34)28(33)21-17-13-10-8-6-4-2/h13,17,27-29,32-34H,3-12,14-16,18-26H2,1-2H3/b17-13-/t27-,28-,29-/m0/s1
> <INCHI_KEY>
WQGBOEYXKKYYMW-QNGVTICKSA-N
> <FORMULA>
C31H58O7
> <MOLECULAR_WEIGHT>
542.798
> <EXACT_MASS>
542.418254208
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
96
> <JCHEM_AVERAGE_POLARIZABILITY>
66.50684044551151
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-1-(decanoyloxy)-3-hydroxypropan-2-yl (9S,10S,12Z)-9,10-dihydroxyoctadec-12-enoate
> <ALOGPS_LOGP>
6.47
> <JCHEM_LOGP>
7.401275331333331
> <ALOGPS_LOGS>
-5.57
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.583061049267954
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.795966747257435
> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563
> <JCHEM_POLAR_SURFACE_AREA>
113.29
> <JCHEM_REFRACTIVITY>
153.44249999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
29
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.47e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(decanoyloxy)-3-hydroxypropan-2-yl (9S,10S,12Z)-9,10-dihydroxyoctadec-12-enoate
> <JCHEM_VEBER_RULE>
0
$$$$