Mrv1652309182120272D
47 47 0 0 1 0 999 V2000
2.2344 -3.1420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5562 -3.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6241 -4.4341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8103 -3.2595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7425 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4206 -1.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3528 -1.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6068 -0.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0713 -1.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8173 -0.9103 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5408 -1.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6454 -2.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1414 -0.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7890 0.0049 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1854 0.7285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9707 -0.0997 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4050 0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3979 0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9636 0.9118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7665 0.7223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7263 1.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0766 1.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3139 2.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1169 2.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3541 3.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9803 -3.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6585 -3.0246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4045 -3.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0826 -2.9071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8286 -3.2595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8964 -4.0817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5067 -2.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2527 -3.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9308 -2.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6768 -3.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3549 -2.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1009 -2.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7790 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5250 -2.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2031 -2.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9491 -2.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6272 -2.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3732 -2.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0513 -2.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7973 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4755 -1.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5907 -2.2024 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 2 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 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 1 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 6 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
40 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
45 46 1 0 0 0 0
27 47 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0295450
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCC\C=C/C[C@@H]1[C@@H](\C=C\[C@@H](O)CCCCC)[C@H](O)CC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C39H68O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-25-38(44)46-30-33(41)31-47-39(45)26-22-18-17-20-24-34-35(37(43)29-36(34)42)28-27-32(40)23-19-6-4-2/h17,20,27-28,32-35,37,40-41,43H,3-16,18-19,21-26,29-31H2,1-2H3/b20-17-,28-27+/t32-,33-,34+,35+,37+/m0/s1
> <INCHI_KEY>
NGAZINJXVCDPOY-DAZBTBHLSA-N
> <FORMULA>
C39H68O8
> <MOLECULAR_WEIGHT>
664.965
> <EXACT_MASS>
664.49141915
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
115
> <JCHEM_AVERAGE_POLARIZABILITY>
82.5708021764745
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-hydroxy-3-{[(5Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoyl]oxy}propyl hexadecanoate
> <ALOGPS_LOGP>
7.47
> <JCHEM_LOGP>
8.97178114133333
> <ALOGPS_LOGS>
-6.20
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.716097858828704
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.593953897325669
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263137268424352
> <JCHEM_POLAR_SURFACE_AREA>
130.36
> <JCHEM_REFRACTIVITY>
190.0504
> <JCHEM_ROTATABLE_BOND_COUNT>
32
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.19e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-{[(5Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoyl]oxy}propyl hexadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$