Mrv1652309202108592D
53 53 0 0 1 0 999 V2000
5.7663 -2.1672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0519 -1.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0519 -0.9297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3374 -2.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6229 -1.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9084 -2.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9084 -2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1940 -3.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1940 -4.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4795 -4.6422 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3933 -5.4627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0064 -6.0147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5863 -5.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1738 -4.9198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6467 -4.8335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7258 -4.3067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5543 -3.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1674 -2.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9959 -2.1407 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6090 -1.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2112 -1.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4018 -2.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1865 -2.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7996 -2.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5842 -2.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4808 -1.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1953 -2.1672 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9097 -1.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6242 -2.1672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3387 -1.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3387 -0.9297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0532 -2.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7676 -1.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4821 -2.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1966 -1.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9110 -2.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6255 -1.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3400 -2.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0544 -1.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7689 -2.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4834 -1.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1979 -2.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9123 -1.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6268 -2.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3413 -1.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0557 -2.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7702 -1.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4847 -2.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1992 -1.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9136 -2.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6281 -1.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9136 -2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1953 -2.9922 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 1 1 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
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
27 53 1 6 0 0 0
M END
> <DATABASE_ID>
HMDB0300449
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C\CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C45H82O8/c1-4-5-22-28-38(46)32-33-41-40(42(48)34-43(41)49)29-24-20-21-26-31-45(51)53-36-39(47)35-52-44(50)30-25-19-17-15-13-11-9-7-6-8-10-12-14-16-18-23-27-37(2)3/h20,24,32-33,37-43,46-49H,4-19,21-23,25-31,34-36H2,1-3H3/b24-20+,33-32+/t38-,39-,40+,41+,42-,43+/m0/s1
> <INCHI_KEY>
UQQZLDMNMIVDTP-UERKELEJSA-N
> <FORMULA>
C45H82O8
> <MOLECULAR_WEIGHT>
751.143
> <EXACT_MASS>
750.6009696
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
135
> <JCHEM_AVERAGE_POLARIZABILITY>
95.78110108166752
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-3-{[(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoyl]oxy}-2-hydroxypropyl 20-methylhenicosanoate
> <ALOGPS_LOGP>
8.34
> <JCHEM_LOGP>
10.867427843000002
> <ALOGPS_LOGS>
-6.60
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.556461983042261
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.577760466400814
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263114934032763
> <JCHEM_POLAR_SURFACE_AREA>
133.52
> <JCHEM_REFRACTIVITY>
218.6396
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.88e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoyl]oxy}-2-hydroxypropyl 20-methylhenicosanoate
> <JCHEM_VEBER_RULE>
0
$$$$