Mrv1652309182122552D
48 48 0 0 1 0 999 V2000
7.8944 -18.7974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1799 -19.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1799 -20.0349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4655 -18.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7510 -19.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0365 -18.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3221 -19.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6076 -18.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8931 -19.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1786 -18.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4642 -19.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7497 -18.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0352 -19.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6792 -18.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3937 -19.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1082 -18.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8227 -19.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5371 -18.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2516 -19.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6089 -19.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3233 -18.7974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0378 -19.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7523 -18.7974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4668 -19.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4668 -20.0349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1812 -18.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8957 -19.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6102 -18.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3246 -19.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0391 -18.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7536 -19.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4681 -18.7974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5543 -17.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9412 -17.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3613 -17.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7738 -18.5198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.5942 -18.6061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2217 -19.1329 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.3933 -19.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7802 -20.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9517 -21.2989 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.3386 -21.8509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7363 -21.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9078 -22.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6925 -22.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8640 -23.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6486 -23.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3233 -17.9724 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
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
17 18 1 0 0 0 0
18 19 1 0 0 0 0
1 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 2 0 0 0 0
24 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 1 0 0 0 0
32 31 1 1 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 1 0 0 0
36 38 1 0 0 0 0
32 38 1 0 0 0 0
38 39 1 6 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 1 6 0 0 0
41 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
46 47 1 0 0 0 0
21 48 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0295793
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCC[C@@H]1[C@@H](\C=C\[C@@H](O)CCCCC)[C@H](O)CC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C40H72O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-22-26-39(45)47-31-34(42)32-48-40(46)27-23-19-18-21-25-35-36(38(44)30-37(35)43)29-28-33(41)24-20-6-4-2/h28-29,33-36,38,41-42,44H,3-27,30-32H2,1-2H3/b29-28+/t33-,34+,35+,36+,38+/m0/s1
> <INCHI_KEY>
OIJCTKQVDAPVDE-ZBVICXJESA-N
> <FORMULA>
C40H72O8
> <MOLECULAR_WEIGHT>
681.008
> <EXACT_MASS>
680.522719278
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
120
> <JCHEM_AVERAGE_POLARIZABILITY>
86.01294792088487
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-hydroxy-3-({7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoyl}oxy)propyl heptadecanoate
> <ALOGPS_LOGP>
7.63
> <JCHEM_LOGP>
9.778271463000001
> <ALOGPS_LOGS>
-6.38
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.717543600790389
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.594082490943286
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263136977592167
> <JCHEM_POLAR_SURFACE_AREA>
130.36
> <JCHEM_REFRACTIVITY>
193.53480000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
34
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.86e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-({7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoyl}oxy)propyl heptadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$