Mrv1652309182104262D
41 41 0 0 1 0 999 V2000
4.0815 -13.6190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3670 -13.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3670 -12.3815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6525 -13.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9381 -13.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2236 -13.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5091 -13.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2053 -13.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9198 -13.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6343 -13.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3488 -13.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0632 -13.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7960 -13.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5104 -13.6190 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5104 -14.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2249 -14.8565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2249 -13.2065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9394 -13.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9394 -14.4440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6538 -13.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3683 -13.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0828 -13.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7973 -13.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5117 -13.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2262 -13.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9407 -13.2065 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0269 -12.3860 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4138 -11.8340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8339 -12.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2464 -12.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0669 -13.0152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6943 -13.5421 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8659 -14.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2528 -14.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4243 -15.7080 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8112 -16.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2089 -15.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3804 -16.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1651 -17.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3366 -17.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1212 -18.0868 0.0000 C 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
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
1 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
14 17 1 1 0 0 0
17 18 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
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 28 1 1 0 0 0
27 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
26 32 1 0 0 0 0
32 33 1 6 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 1 6 0 0 0
35 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
M END
> <DATABASE_ID>
HMDB0294593
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC[C@H]1[C@@H](O)CC(=O)[C@@H]1\C=C\[C@@H](O)CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C33H58O8/c1-3-5-7-8-9-10-15-19-32(38)40-25-27(24-34)41-33(39)20-16-12-11-14-18-28-29(31(37)23-30(28)36)22-21-26(35)17-13-6-4-2/h21-22,26-30,34-36H,3-20,23-25H2,1-2H3/b22-21+/t26-,27-,28+,29+,30-/m0/s1
> <INCHI_KEY>
CJVKFQYIFDGHGR-AKDCUWDLSA-N
> <FORMULA>
C33H58O8
> <MOLECULAR_WEIGHT>
582.819
> <EXACT_MASS>
582.413168828
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
99
> <JCHEM_AVERAGE_POLARIZABILITY>
70.49298839624305
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-({7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]heptanoyl}oxy)propyl decanoate
> <ALOGPS_LOGP>
5.59
> <JCHEM_LOGP>
6.666290807999998
> <ALOGPS_LOGS>
-5.48
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.710114412550638
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.043431580887248
> <JCHEM_PKA_STRONGEST_BASIC>
-1.5973943599725011
> <JCHEM_POLAR_SURFACE_AREA>
130.36
> <JCHEM_REFRACTIVITY>
161.32779999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
27
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.93e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-({7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]heptanoyl}oxy)propyl decanoate
> <JCHEM_VEBER_RULE>
0
$$$$