Mrv1652309192117072D
56 56 0 0 1 0 999 V2000
12.4218 -24.3882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7073 -24.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7073 -25.6257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9929 -24.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2784 -24.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5639 -24.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8494 -24.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1350 -24.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4205 -24.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7060 -24.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9916 -24.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2771 -24.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5626 -24.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8481 -24.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1337 -24.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4192 -24.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7047 -24.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9903 -24.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2758 -24.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4387 -24.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1531 -24.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8676 -24.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5821 -24.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2966 -24.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2966 -23.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0110 -24.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7255 -24.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1363 -24.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8507 -24.3882 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.5652 -24.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2797 -24.3882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9942 -24.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9942 -25.6257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7086 -24.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4231 -24.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1376 -24.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8520 -24.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5665 -24.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2810 -24.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9955 -24.3882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.0817 -23.5678 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.4686 -23.0157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8887 -23.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3012 -24.1107 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.1216 -24.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7491 -24.7238 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.9207 -25.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3076 -26.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4791 -26.8898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.8660 -27.4418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.2637 -27.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4352 -27.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2199 -28.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3914 -29.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1760 -29.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8507 -23.5632 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 1 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 1 1 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>
HMDB0298296
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
> <INCHI_IDENTIFIER>
InChI=1S/C48H90O8/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/h35-36,40-46,49-52H,4-34,37-39H2,1-3H3/b36-35+/t40?,41-,42+,43+,44+,45-,46+/m0/s1
> <INCHI_KEY>
XJESHROPYHWUHX-NOMINXDMSA-N
> <FORMULA>
C48H90O8
> <MOLECULAR_WEIGHT>
795.24
> <EXACT_MASS>
794.663569858
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
146
> <JCHEM_AVERAGE_POLARIZABILITY>
103.06570947598905
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-3-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]heptanoyl}oxy)-2-hydroxypropyl 22-methyltetracosanoate
> <ALOGPS_LOGP>
8.87
> <JCHEM_LOGP>
12.563055494666669
> <ALOGPS_LOGS>
-6.87
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.561116025777348
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.578348703641513
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263114720683878
> <JCHEM_POLAR_SURFACE_AREA>
133.52
> <JCHEM_REFRACTIVITY>
231.32600000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.07e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]heptanoyl}oxy)-2-hydroxypropyl 22-methyltetracosanoate
> <JCHEM_VEBER_RULE>
0
$$$$