Mrv1652309202105202D
50 50 0 0 1 0 999 V2000
4.0047 0.4090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2634 0.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2064 -0.7762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5791 0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8379 0.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1536 0.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4123 0.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3553 -0.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0396 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9825 -1.8626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6149 -2.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4152 -2.1924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3063 -3.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4833 -3.1006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0466 -3.7329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2832 -2.3002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4819 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5973 -1.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3624 -0.8662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0122 -1.3745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4778 -0.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2429 0.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3582 1.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1233 1.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2387 2.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6889 -0.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4302 0.3102 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1144 -0.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8557 0.2114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5400 -0.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4829 -1.0725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2812 0.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9655 -0.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7068 0.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3910 -0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1323 -0.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8165 -0.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5578 -0.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2421 -0.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9833 -0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6676 -0.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4089 -0.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0931 -0.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8344 -0.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5186 -0.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2599 -0.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9442 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6854 -0.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8871 -1.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4872 1.1332 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
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 1 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
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
27 50 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0299950
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C42H76O8/c1-4-5-19-25-35(43)29-30-38-37(39(45)31-40(38)46)26-21-17-18-23-28-42(48)50-33-36(44)32-49-41(47)27-22-16-14-12-10-8-6-7-9-11-13-15-20-24-34(2)3/h29-30,34-38,40,43-44,46H,4-28,31-33H2,1-3H3/b30-29+/t35-,36-,37+,38+,40+/m0/s1
> <INCHI_KEY>
MPBSMAAJVCWHNJ-VHDMXJSVSA-N
> <FORMULA>
C42H76O8
> <MOLECULAR_WEIGHT>
709.062
> <EXACT_MASS>
708.554019407
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
126
> <JCHEM_AVERAGE_POLARIZABILITY>
89.99553894813212
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-hydroxy-3-({7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoyl}oxy)propyl 17-methyloctadecanoate
> <ALOGPS_LOGP>
7.83
> <JCHEM_LOGP>
10.509859224333333
> <ALOGPS_LOGS>
-6.53
> <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>
202.6844
> <JCHEM_ROTATABLE_BOND_COUNT>
35
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.08e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-({7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoyl}oxy)propyl 17-methyloctadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$