Mrv1652309182103282D
41 41 0 0 1 0 999 V2000
4.8885 -13.7905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1740 -14.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1740 -15.0280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4595 -13.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7450 -14.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0306 -13.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3161 -14.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6016 -13.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1128 -14.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8273 -13.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5418 -14.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2563 -13.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6029 -14.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3174 -13.7905 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0319 -14.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7463 -13.7905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4608 -14.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4608 -15.0280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1753 -13.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8898 -14.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6042 -13.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3187 -14.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0332 -13.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0332 -12.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7476 -12.5530 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8339 -11.7326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2208 -11.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6408 -11.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0533 -12.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8738 -12.3617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5013 -12.8886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.6728 -13.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0597 -14.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2313 -15.0546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6182 -15.6066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0159 -15.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1874 -16.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9720 -16.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1436 -17.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9282 -17.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3174 -12.9655 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
1 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 2 0 0 0 0
17 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
23 24 1 0 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 27 1 1 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
25 31 1 0 0 0 0
31 32 1 6 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 1 6 0 0 0
34 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
14 41 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0294459
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCC(=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/C33H56O8/c1-3-5-7-8-9-10-15-19-32(38)40-24-27(35)25-41-33(39)20-16-12-11-14-18-28-29(31(37)23-30(28)36)22-21-26(34)17-13-6-4-2/h11,14,21-22,26-30,34-36H,3-10,12-13,15-20,23-25H2,1-2H3/b14-11-,22-21+/t26-,27+,28+,29+,30-/m0/s1
> <INCHI_KEY>
IKPYFVFLNWNQPA-CLEZUFSASA-N
> <FORMULA>
C33H56O8
> <MOLECULAR_WEIGHT>
580.803
> <EXACT_MASS>
580.397518763
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
97
> <JCHEM_AVERAGE_POLARIZABILITY>
69.24484687239061
> <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 decanoate
> <ALOGPS_LOGP>
5.65
> <JCHEM_LOGP>
6.304369151333331
> <ALOGPS_LOGS>
-5.45
> <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>
162.4444
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.06e-03 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 decanoate
> <JCHEM_VEBER_RULE>
0
$$$$