Mrv1652309192116042D
56 56 0 0 1 0 999 V2000
12.8114 -23.5745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0969 -23.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0969 -24.8120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3825 -23.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6680 -23.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9535 -23.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2390 -23.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5246 -23.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8101 -23.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0956 -23.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3812 -23.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6667 -23.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9522 -23.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2377 -23.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5233 -23.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8088 -23.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0943 -23.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3799 -23.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6654 -23.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0491 -23.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7636 -23.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4780 -23.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1925 -23.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9070 -23.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9070 -22.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6214 -23.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3359 -23.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5259 -23.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2403 -23.5745 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.9548 -23.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6693 -23.5745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3837 -23.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3837 -24.8120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0982 -23.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8127 -23.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5272 -23.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2416 -23.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9561 -23.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9561 -22.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6706 -22.3370 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.7568 -21.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1437 -20.9645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.5638 -21.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9763 -22.0595 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.7968 -22.1457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4242 -22.6726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.5958 -23.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9827 -24.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1542 -24.8386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.5411 -25.3906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.9388 -25.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1104 -25.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8950 -26.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0665 -26.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8511 -27.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2403 -22.7495 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
19 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 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
1 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
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 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 2 0 0 0 0
38 39 1 0 0 0 0
40 39 1 1 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 1 0 0 0
44 46 1 0 0 0 0
40 46 1 0 0 0 0
46 47 1 6 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 1 6 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
29 56 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0298152
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
> <INCHI_IDENTIFIER>
InChI=1S/C48H86O8/c1-4-6-25-31-41(49)35-36-44-43(45(51)37-46(44)52)32-27-23-24-29-34-48(54)56-39-42(50)38-55-47(53)33-28-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-26-30-40(3)5-2/h23,27,35-36,40-44,46,49-50,52H,4-22,24-26,28-34,37-39H2,1-3H3/b27-23-,36-35+/t40?,41-,42+,43+,44+,46+/m0/s1
> <INCHI_KEY>
BSINAAHJDOMUCX-GDJJJXBISA-N
> <FORMULA>
C48H86O8
> <MOLECULAR_WEIGHT>
791.208
> <EXACT_MASS>
790.632269729
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
142
> <JCHEM_AVERAGE_POLARIZABILITY>
101.42856115570187
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-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 22-methyltetracosanoate
> <ALOGPS_LOGP>
9.22
> <JCHEM_LOGP>
12.815349557666664
> <ALOGPS_LOGS>
-7.11
> <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>
231.40700000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.14e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-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 22-methyltetracosanoate
> <JCHEM_VEBER_RULE>
0
$$$$