Mrv1652309182121252D
47 47 0 0 1 0 999 V2000
7.4770 -17.8122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7626 -17.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7626 -16.5747 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
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
8.1915 -17.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9060 -17.8122 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9060 -18.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6204 -19.0497 0.0000 O 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 0 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 1 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
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
1 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
20 23 1 1 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
M END
> <DATABASE_ID>
HMDB0295583
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC[C@@H]1[C@@H](\C=C\[C@@H](O)CCCCC)[C@H](O)CC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C39H70O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-25-38(44)46-31-33(30-40)47-39(45)26-22-18-17-20-24-34-35(37(43)29-36(34)42)28-27-32(41)23-19-6-4-2/h27-28,32-35,37,40-41,43H,3-26,29-31H2,1-2H3/b28-27+/t32-,33-,34+,35+,37+/m0/s1
> <INCHI_KEY>
KKEHKHACDQUVRS-BCSZILHPSA-N
> <FORMULA>
C39H70O8
> <MOLECULAR_WEIGHT>
666.981
> <EXACT_MASS>
666.507069214
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
117
> <JCHEM_AVERAGE_POLARIZABILITY>
83.41879160711316
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-({7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoyl}oxy)propyl hexadecanoate
> <ALOGPS_LOGP>
7.32
> <JCHEM_LOGP>
9.333702798000001
> <ALOGPS_LOGS>
-6.28
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.93257044129447
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.325071103696779
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263137481771137
> <JCHEM_POLAR_SURFACE_AREA>
130.36
> <JCHEM_REFRACTIVITY>
188.93380000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
33
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.49e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-({7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoyl}oxy)propyl hexadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$