Mrv1652309112110552D
24 23 0 0 0 0 999 V2000
7.2336 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9480 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6625 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3770 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0914 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8059 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5204 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2349 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9493 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6638 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3783 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0927 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8072 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5217 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2362 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9506 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6651 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3796 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0940 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8085 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5230 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2374 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2374 6.2388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.9519 5.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 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
15 16 1 0 0 0 0
16 17 1 0 0 0 0
18 17 1 4 0 0 0
18 19 2 0 0 0 0
20 19 1 4 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0251556
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCCCC=CC=CC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h18-21H,2-17H2,1H3,(H,23,24)
> <INCHI_KEY>
CVCXSNONTRFSEH-UHFFFAOYSA-N
> <FORMULA>
C22H40O2
> <MOLECULAR_WEIGHT>
336.56
> <EXACT_MASS>
336.302830528
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
64
> <JCHEM_AVERAGE_POLARIZABILITY>
45.47715891873197
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
docosa-2,4-dienoic acid
> <ALOGPS_LOGP>
9.09
> <JCHEM_LOGP>
8.559896600666669
> <ALOGPS_LOGS>
-7.19
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.944465468321384
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
106.89949999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.19e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
docosa-2,4-dienoic acid
> <JCHEM_VEBER_RULE>
0
$$$$