Mrv1652309182106282D
45 45 0 0 1 0 999 V2000
4.0354 0.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2865 -0.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2116 -0.8234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6124 0.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8634 0.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1894 0.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4404 0.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3655 -0.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3835 -0.9098 0.0000 O 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
0.9647 -1.8612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5853 -2.4047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3898 -2.2220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2602 -3.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4386 -3.0880 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1049 -3.7087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2560 -2.2835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5023 -1.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1630 -2.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9212 -2.1273 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5819 -2.6214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0188 -1.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7770 -0.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8745 -0.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6328 0.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7303 0.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7095 -0.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4585 0.2145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5334 1.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2823 1.3820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1326 -0.2612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8815 0.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9564 0.9063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5556 -0.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3046 -0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9786 -0.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7276 -0.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4017 -0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1506 -0.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8247 -0.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5737 -0.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2478 -0.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9967 -0.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6708 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5959 -1.8612 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 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
11 10 1 1 0 0 0
11 12 1 0 0 0 0
12 13 1 1 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 1 0 0 0
15 17 1 0 0 0 0
11 17 1 0 0 0 0
17 18 1 6 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 1 0 0 0
20 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
25 26 1 0 0 0 0
1 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
28 31 1 6 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
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
M END
> <DATABASE_ID>
HMDB0294878
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC(=O)C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C36H64O9/c1-3-5-7-8-9-10-11-12-13-15-21-36(43)45-30(26-37)27-44-35(42)20-17-16-19-29(39)24-32-31(33(40)25-34(32)41)23-22-28(38)18-14-6-4-2/h22-23,28,30-34,37-38,40-41H,3-21,24-27H2,1-2H3/b23-22+/t28-,30-,31+,32+,33+,34-/m0/s1
> <INCHI_KEY>
POZWJSKCOAKVES-PQNGFNHISA-N
> <FORMULA>
C36H64O9
> <MOLECULAR_WEIGHT>
640.899
> <EXACT_MASS>
640.455033641
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
109
> <JCHEM_AVERAGE_POLARIZABILITY>
77.07179206417237
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-1-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanoyl}oxy)-3-hydroxypropan-2-yl tridecanoate
> <ALOGPS_LOGP>
5.38
> <JCHEM_LOGP>
6.206563357999999
> <ALOGPS_LOGS>
-5.48
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.756330443947338
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.240851878976375
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263107315335632
> <JCHEM_POLAR_SURFACE_AREA>
150.59
> <JCHEM_REFRACTIVITY>
176.80779999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
30
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.12e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanoyl}oxy)-3-hydroxypropan-2-yl tridecanoate
> <JCHEM_VEBER_RULE>
0
$$$$