Mrv1652309182106312D
43 43 0 0 1 0 999 V2000
7.1522 -16.5860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4377 -16.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4377 -17.8235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7232 -16.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0087 -16.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2943 -16.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5798 -16.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8653 -16.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1509 -16.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4364 -16.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7219 -16.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0074 -16.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7070 -16.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4215 -16.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1360 -16.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8666 -16.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5811 -16.5860 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2956 -16.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0100 -16.5860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7245 -16.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7245 -17.8235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4390 -16.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1534 -16.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8679 -16.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5824 -16.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2969 -16.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2969 -15.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0113 -15.3485 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.0976 -14.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9045 -14.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3170 -15.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1375 -15.1572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7650 -15.6840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.9365 -16.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3234 -17.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4950 -17.8500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8819 -18.4020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2796 -18.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4511 -18.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2357 -19.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4073 -19.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1919 -20.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5811 -15.7610 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
1 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 2 0 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 2 0 0 0 0
26 27 1 0 0 0 0
28 27 1 1 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
28 33 1 0 0 0 0
33 34 1 6 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 1 6 0 0 0
36 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
17 43 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0294887
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCC\C=C/C[C@H]1C=CC(=O)[C@@H]1\C=C\[C@@H](O)CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C36H60O7/c1-3-5-7-8-9-10-11-12-13-18-22-35(40)42-28-32(38)29-43-36(41)23-19-15-14-17-20-30-24-27-34(39)33(30)26-25-31(37)21-16-6-4-2/h14,17,24-27,30-33,37-38H,3-13,15-16,18-23,28-29H2,1-2H3/b17-14-,26-25+/t30-,31-,32+,33+/m0/s1
> <INCHI_KEY>
UUUPVWJPTNKOMO-XQPRJTPUSA-N
> <FORMULA>
C36H60O7
> <MOLECULAR_WEIGHT>
604.869
> <EXACT_MASS>
604.433904272
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
103
> <JCHEM_AVERAGE_POLARIZABILITY>
74.32680751896596
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-hydroxy-3-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}propyl tridecanoate
> <ALOGPS_LOGP>
7.26
> <JCHEM_LOGP>
8.788755972999997
> <ALOGPS_LOGS>
-6.34
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.998491057815826
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.631034956642797
> <JCHEM_PKA_STRONGEST_BASIC>
-1.5972555245557833
> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001
> <JCHEM_REFRACTIVITY>
175.9022
> <JCHEM_ROTATABLE_BOND_COUNT>
29
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.74e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}propyl tridecanoate
> <JCHEM_VEBER_RULE>
0
$$$$