Mrv1652305221920572D
23 23 0 0 0 0 999 V2000
-7.7487 -4.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0342 -4.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3197 -4.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6052 -4.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8908 -4.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1763 -4.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4618 -4.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7474 -4.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7474 -3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0329 -3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0329 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3184 -1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6039 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 -1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0954 0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 -1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3020 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 2 0 0 0 0
7 8 1 4 0 0 0
9 8 1 0 0 0 0
10 9 2 0 0 0 0
10 11 1 4 0 0 0
12 11 1 0 0 0 0
13 12 2 0 0 0 0
13 15 1 4 0 0 0
16 14 1 0 0 0 0
17 14 1 0 0 0 0
18 15 1 0 0 0 0
19 16 1 0 0 0 0
19 18 1 0 0 0 0
20 17 1 0 0 0 0
21 20 2 0 0 0 0
22 20 1 0 0 0 0
23 18 1 0 0 0 0
23 19 1 0 0 0 0
M END
> <DATABASE_ID>
FDB022895
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCC=CCC=CCC=CCC1OC1CCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)
> <INCHI_KEY>
VBQNSZQZRAGRIX-UHFFFAOYSA-N
> <FORMULA>
C20H32O3
> <MOLECULAR_WEIGHT>
320.4663
> <EXACT_MASS>
320.23514489
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
55
> <JCHEM_AVERAGE_POLARIZABILITY>
38.710039234742915
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-[3-(tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid
> <ALOGPS_LOGP>
6.25
> <JCHEM_LOGP>
5.649173906
> <ALOGPS_LOGS>
-5.99
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.460852069848037
> <JCHEM_PKA_STRONGEST_BASIC>
-4.204827269090037
> <JCHEM_POLAR_SURFACE_AREA>
49.83
> <JCHEM_REFRACTIVITY>
98.35829999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.25e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-[3-(tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022895
> <GENERIC_NAME>
5,6-Epoxy-8,11,14-eicosatrienoic acid
$$$$