Mrv1652309182104272D
41 41 0 0 1 0 999 V2000
6.0409 -0.6271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3264 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3264 -1.8646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6119 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8974 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1830 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4685 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7540 -0.6271 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
1.0396 -1.8646 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7070 -2.3495 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4916 -2.0945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4521 -3.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6271 -3.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1421 -3.8015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3721 -2.3495 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4125 -2.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5840 -1.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3686 -1.0326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9817 -1.5847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5402 -0.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3248 0.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4963 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2809 1.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4525 1.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7553 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4698 -0.6271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1843 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8987 -0.6271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6132 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6132 -1.8646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3277 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0422 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7566 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4711 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1856 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9000 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6145 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3290 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0435 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4698 0.1979 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
38 39 1 0 0 0 0
39 40 1 0 0 0 0
27 41 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0294596
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCC(=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/C33H58O8/c1-3-5-7-8-9-10-15-19-32(38)40-24-27(35)25-41-33(39)20-16-12-11-14-18-28-29(31(37)23-30(28)36)22-21-26(34)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>
BKUCVRWOIJWKFN-AKDCUWDLSA-N
> <FORMULA>
C33H58O8
> <MOLECULAR_WEIGHT>
582.819
> <EXACT_MASS>
582.413168828
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
99
> <JCHEM_AVERAGE_POLARIZABILITY>
70.82931293295617
> <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 decanoate
> <ALOGPS_LOGP>
5.75
> <JCHEM_LOGP>
6.666290807999998
> <ALOGPS_LOGS>
-5.48
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.296625429791927
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.526059888937432
> <JCHEM_PKA_STRONGEST_BASIC>
-1.597394312802559
> <JCHEM_POLAR_SURFACE_AREA>
130.35999999999999
> <JCHEM_REFRACTIVITY>
161.3278
> <JCHEM_ROTATABLE_BOND_COUNT>
27
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.93e-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 decanoate
> <JCHEM_VEBER_RULE>
0
$$$$