Mrv1652309192109322D
39 39 0 0 1 0 999 V2000
4.0678 0.2717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3108 -0.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2161 -0.8756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6483 0.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8913 0.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2288 0.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4718 0.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3771 -0.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0396 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9449 -1.8591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5523 -2.4174 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3610 -2.2541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2091 -3.1676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3895 -3.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1688 -3.6804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2263 -2.2643 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5239 -1.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6018 -1.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3520 -0.7564 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0243 -1.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4298 0.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1800 0.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2578 1.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0080 1.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0858 2.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7303 -0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4874 0.1078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1498 -0.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9069 -0.0561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5693 -0.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4747 -1.3674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3264 -0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9888 -0.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7459 -0.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4083 -0.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1654 -0.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8278 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5849 -0.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5820 0.9274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
10 9 1 1 0 0 0
10 11 1 0 0 0 0
11 12 1 1 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
10 16 1 0 0 0 0
16 17 1 6 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 1 1 0 0 0
19 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
1 26 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 1 0 0 0 0
30 31 2 0 0 0 0
30 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
27 39 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0297254
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCC[C@H]1[C@@H](O)CC(=O)[C@@H]1\C=C\[C@@H](O)CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C31H54O8/c1-3-5-7-8-13-17-30(36)38-22-25(33)23-39-31(37)18-14-10-9-12-16-26-27(29(35)21-28(26)34)20-19-24(32)15-11-6-4-2/h19-20,24-28,32-34H,3-18,21-23H2,1-2H3/b20-19+/t24-,25-,26+,27+,28-/m0/s1
> <INCHI_KEY>
DRKPUXOTEPAKBJ-ZCAZGUMCSA-N
> <FORMULA>
C31H54O8
> <MOLECULAR_WEIGHT>
554.765
> <EXACT_MASS>
554.381868699
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
93
> <JCHEM_AVERAGE_POLARIZABILITY>
66.6228481396461
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-hydroxy-3-({7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]heptanoyl}oxy)propyl octanoate
> <ALOGPS_LOGP>
5.05
> <JCHEM_LOGP>
5.777153477999997
> <ALOGPS_LOGS>
-5.24
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.296625429791927
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.526059888937432
> <JCHEM_PKA_STRONGEST_BASIC>
-1.597394312802559
> <JCHEM_POLAR_SURFACE_AREA>
130.35999999999999
> <JCHEM_REFRACTIVITY>
152.1258
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.17e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-({7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]heptanoyl}oxy)propyl octanoate
> <JCHEM_VEBER_RULE>
0
$$$$