Mrv1652305221920572D
24 23 0 0 0 0 999 V2000
-6.0987 3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3842 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3842 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6697 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6697 0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9552 0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9552 -0.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2408 -1.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5263 -0.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8118 -1.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0974 -0.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0974 0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3829 0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3829 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3316 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0461 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 0.6039 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 14 1 4 0 0 0
15 14 1 0 0 0 0
16 15 2 0 0 0 0
16 17 1 4 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
21 20 1 0 0 0 0
22 21 1 0 0 0 0
23 22 2 0 0 0 0
24 22 1 0 0 0 0
M END
> <DATABASE_ID>
FDB022918
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCC=CCC=CCC=CCC=CCCCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)
> <INCHI_KEY>
TWSWSIQAPQLDBP-UHFFFAOYSA-N
> <FORMULA>
C22H36O2
> <MOLECULAR_WEIGHT>
332.52
> <EXACT_MASS>
332.271530396
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
60
> <JCHEM_AVERAGE_POLARIZABILITY>
41.58987076771654
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
docosa-7,10,13,16-tetraenoic acid
> <ALOGPS_LOGP>
7.42
> <JCHEM_LOGP>
7.4763081410000005
> <ALOGPS_LOGS>
-6.76
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.955292438746737
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
109.15599999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.77e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
docosa-7,10,13,16-tetraenoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022918
> <GENERIC_NAME>
Adrenic acid
$$$$