Mrv1652309192108372D
38 38 0 0 1 0 999 V2000
3.7566 -12.3928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0421 -12.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0421 -13.6303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3277 -12.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6132 -12.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8987 -12.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1843 -12.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5302 -12.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2447 -12.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9592 -12.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4711 -12.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1856 -12.3928 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9000 -12.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6145 -12.3928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3290 -12.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3290 -13.6303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0434 -12.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7579 -12.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4724 -12.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1868 -12.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9013 -12.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9013 -11.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6158 -11.1553 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7020 -10.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5090 -10.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9215 -10.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7420 -10.9640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3695 -11.4909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.5410 -12.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9279 -12.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0994 -13.6569 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4863 -14.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8840 -13.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0556 -14.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8402 -14.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0117 -15.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7963 -16.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1856 -11.5678 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
1 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 2 0 0 0 0
15 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
21 22 1 0 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
23 28 1 0 0 0 0
28 29 1 6 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 1 6 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
12 38 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0297129
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCC(=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/C31H50O7/c1-3-5-7-8-13-17-30(35)37-23-27(33)24-38-31(36)18-14-10-9-12-15-25-19-22-29(34)28(25)21-20-26(32)16-11-6-4-2/h9,12,19-22,25-28,32-33H,3-8,10-11,13-18,23-24H2,1-2H3/b12-9-,21-20+/t25-,26-,27+,28+/m0/s1
> <INCHI_KEY>
GLFLILKSBWKHDL-RPEKOXQVSA-N
> <FORMULA>
C31H50O7
> <MOLECULAR_WEIGHT>
534.734
> <EXACT_MASS>
534.35565395
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
88
> <JCHEM_AVERAGE_POLARIZABILITY>
63.06783976338665
> <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 octanoate
> <ALOGPS_LOGP>
5.68
> <JCHEM_LOGP>
6.565912647999998
> <ALOGPS_LOGS>
-5.48
> <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>
152.89720000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.76e-03 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 octanoate
> <JCHEM_VEBER_RULE>
0
$$$$