Mrv1652309192121362D
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
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 0 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
-0.5998 -1.1392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3581 -0.8140 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0188 -1.3081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4556 0.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2139 0.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3114 1.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0697 1.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1672 2.2938 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
15.4198 -0.6936 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 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
27 30 1 6 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
43 45 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0298910
> <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](CO)OC(=O)CCCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C37H66O8/c1-4-5-14-20-30(39)24-25-33-32(34(40)26-35(33)41)21-16-12-13-17-22-36(42)44-28-31(27-38)45-37(43)23-18-11-9-7-6-8-10-15-19-29(2)3/h24-25,29-33,35,38-39,41H,4-23,26-28H2,1-3H3/b25-24+/t30-,31-,32+,33+,35+/m0/s1
> <INCHI_KEY>
YSIQMIVTIXPSRH-JWLWEEMMSA-N
> <FORMULA>
C37H66O8
> <MOLECULAR_WEIGHT>
638.927
> <EXACT_MASS>
638.475769085
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
111
> <JCHEM_AVERAGE_POLARIZABILITY>
78.87689665270446
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-({7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoyl}oxy)propan-2-yl 12-methyltridecanoate
> <ALOGPS_LOGP>
6.50
> <JCHEM_LOGP>
8.287015899333333
> <ALOGPS_LOGS>
-5.98
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.93257044129447
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.325071103696779
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263137481771137
> <JCHEM_POLAR_SURFACE_AREA>
130.36
> <JCHEM_REFRACTIVITY>
179.6794
> <JCHEM_ROTATABLE_BOND_COUNT>
30
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.75e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-({7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoyl}oxy)propan-2-yl 12-methyltridecanoate
> <JCHEM_VEBER_RULE>
0
$$$$