Mrv1652309192105332D
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
7.1953 -2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9097 -3.4047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9097 -1.7547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6242 -2.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6242 -2.9922 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
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
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
27 30 1 1 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 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
51 52 1 0 0 0 0
52 53 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0296708
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C45H82O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-32-45(51)53-39(36-46)37-52-44(50)31-27-24-23-26-30-40-41(43(49)35-42(40)48)34-33-38(47)29-25-6-4-2/h23,26,33-34,38-43,46-49H,3-22,24-25,27-32,35-37H2,1-2H3/b26-23+,34-33+/t38-,39-,40+,41+,42-,43+/m0/s1
> <INCHI_KEY>
CNZJZKFTTVFFBC-AOKWUMNISA-N
> <FORMULA>
C45H82O8
> <MOLECULAR_WEIGHT>
751.143
> <EXACT_MASS>
750.6009696
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
135
> <JCHEM_AVERAGE_POLARIZABILITY>
95.87204450457713
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-1-{[(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoyl]oxy}-3-hydroxypropan-2-yl docosanoate
> <ALOGPS_LOGP>
8.54
> <JCHEM_LOGP>
11.024977411666669
> <ALOGPS_LOGS>
-6.63
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.759565622305352
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.243672940422684
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263115438208553
> <JCHEM_POLAR_SURFACE_AREA>
133.52
> <JCHEM_REFRACTIVITY>
218.69199999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.75e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-{[(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoyl]oxy}-3-hydroxypropan-2-yl docosanoate
> <JCHEM_VEBER_RULE>
0
$$$$