Structure #1
Mrv0541 02241222332D
24 23 0 0 0 0 999 V2000
-0.0788 4.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6356 4.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3501 4.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0646 5.6249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0646 4.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7790 4.3874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7933 4.7999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5078 4.3874 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7933 5.6249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2223 4.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5078 3.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9367 4.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6512 4.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3657 4.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0801 4.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7946 4.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7946 3.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2112 2.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3862 2.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6718 3.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9573 2.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2428 3.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5284 2.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8139 3.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7 1 1 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 5 1 0 0 0 0
5 4 2 0 0 0 0
5 6 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 1 0 0 0
8 10 1 0 0 0 0
8 11 1 1 0 0 0
10 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 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 1 0 0 0 0
23 24 1 0 0 0 0
16 17 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0033103
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCC\C=C/C\C=C/C=C/C=C/[C@H](O)[C@@H](O)CCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-13,15,18-19,21-22H,2-5,8,14,16-17H2,1H3,(H,23,24)/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1
> <INCHI_KEY>
UVZBUUTTYHTDRR-WAQVJNLQSA-N
> <FORMULA>
C20H32O4
> <MOLECULAR_WEIGHT>
336.4657
> <EXACT_MASS>
336.230059512
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
39.868888619001105
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(5S,6S,7E,9E,11Z,14Z)-5,6-dihydroxyicosa-7,9,11,14-tetraenoic acid
> <ALOGPS_LOGP>
5.33
> <JCHEM_LOGP>
4.281456137
> <ALOGPS_LOGS>
-4.44
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.658865051914685
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.475339032311273
> <JCHEM_PKA_STRONGEST_BASIC>
-3.170315174086337
> <JCHEM_POLAR_SURFACE_AREA>
77.76
> <JCHEM_REFRACTIVITY>
102.831
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.23e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5S,6S-DiHETE
> <JCHEM_VEBER_RULE>
0
$$$$