Mrv1652309182119582D
46 46 0 0 1 0 999 V2000
6.7626 -17.3997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0481 -17.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0481 -18.6372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3336 -17.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6191 -17.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9047 -17.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1902 -17.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4757 -17.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7613 -17.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0468 -17.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3323 -17.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3822 -17.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0966 -17.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8111 -17.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5256 -17.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2400 -17.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9545 -17.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4770 -17.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1915 -17.3997 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9060 -17.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6204 -17.3997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3349 -17.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3349 -18.6372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0494 -17.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7639 -17.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4783 -17.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1928 -17.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9073 -17.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6217 -17.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3362 -17.3997 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.4224 -16.5792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8094 -16.0271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2294 -16.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6419 -17.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4624 -17.2084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0899 -17.7352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.2614 -18.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6483 -19.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8198 -19.9012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2068 -20.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6045 -20.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7760 -20.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5606 -21.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7321 -22.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5168 -22.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1915 -16.5747 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
1 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 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 0 0 0 0
28 29 1 0 0 0 0
30 29 1 1 0 0 0
30 31 1 0 0 0 0
31 32 1 1 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
30 36 1 0 0 0 0
36 37 1 6 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 1 6 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
19 46 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0295381
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCC(=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/C38H68O8/c1-3-5-7-8-9-10-11-12-13-14-15-20-24-37(43)45-29-32(40)30-46-38(44)25-21-17-16-19-23-33-34(36(42)28-35(33)41)27-26-31(39)22-18-6-4-2/h26-27,31-35,39-41H,3-25,28-30H2,1-2H3/b27-26+/t31-,32+,33+,34+,35-/m0/s1
> <INCHI_KEY>
RPSNOTVANJONRQ-YAJLFCDBSA-N
> <FORMULA>
C38H68O8
> <MOLECULAR_WEIGHT>
652.954
> <EXACT_MASS>
652.49141915
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
114
> <JCHEM_AVERAGE_POLARIZABILITY>
81.55993468563652
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-hydroxy-3-({7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]heptanoyl}oxy)propyl pentadecanoate
> <ALOGPS_LOGP>
7.16
> <JCHEM_LOGP>
8.889134133
> <ALOGPS_LOGS>
-6.18
> <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>
130.36
> <JCHEM_REFRACTIVITY>
184.33280000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
32
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.34e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-({7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]heptanoyl}oxy)propyl pentadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$