Mrv1652309182118592D
46 46 0 0 1 0 999 V2000
8.2840 -17.9837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5695 -18.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5695 -19.2212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8551 -17.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1406 -18.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4261 -17.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7116 -18.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9972 -17.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2827 -18.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5682 -17.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8538 -18.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1393 -17.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4248 -18.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2897 -17.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0041 -18.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7186 -17.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4331 -18.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9985 -18.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7129 -17.9837 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4274 -18.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1419 -17.9837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8564 -18.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8564 -19.2212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5708 -17.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2853 -18.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9998 -17.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7142 -18.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4287 -17.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4287 -17.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1432 -16.7462 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.2294 -15.9257 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.6163 -15.3737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0364 -15.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4489 -16.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2694 -16.5549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8969 -17.0817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.0684 -17.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4553 -18.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6268 -19.2477 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.0137 -19.7997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4114 -19.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5830 -20.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3676 -20.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5391 -21.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3237 -21.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7129 -17.1587 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
1 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 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
30 29 1 1 0 0 0
30 31 1 0 0 0 0
31 32 1 1 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
30 36 1 0 0 0 0
36 37 1 6 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 1 6 0 0 0
39 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
19 46 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0295245
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCC\C=C/C[C@H]1[C@@H](O)CC(=O)[C@@H]1\C=C\[C@@H](O)CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C38H66O8/c1-3-5-7-8-9-10-11-12-13-14-15-20-24-37(43)45-29-32(40)30-46-38(44)25-21-17-16-19-23-33-34(36(42)28-35(33)41)27-26-31(39)22-18-6-4-2/h16,19,26-27,31-35,39-41H,3-15,17-18,20-25,28-30H2,1-2H3/b19-16-,27-26+/t31-,32+,33+,34+,35-/m0/s1
> <INCHI_KEY>
LHYWMLLKUGIQNL-YSRRZLTMSA-N
> <FORMULA>
C38H66O8
> <MOLECULAR_WEIGHT>
650.938
> <EXACT_MASS>
650.475769085
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
112
> <JCHEM_AVERAGE_POLARIZABILITY>
79.76724207788968
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-hydroxy-3-{[(5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoyl]oxy}propyl pentadecanoate
> <ALOGPS_LOGP>
7.18
> <JCHEM_LOGP>
8.527212476333332
> <ALOGPS_LOGS>
-6.09
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.131350673534545
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.471376523511005
> <JCHEM_PKA_STRONGEST_BASIC>
-1.5973943340377592
> <JCHEM_POLAR_SURFACE_AREA>
130.36
> <JCHEM_REFRACTIVITY>
185.44940000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
31
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.35e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-{[(5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoyl]oxy}propyl pentadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$