Mrv1652304092123212D
23 22 0 0 0 0 999 V2000
10.4230 6.8427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1375 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1375 5.6052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8520 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5664 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2809 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9954 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7099 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4243 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1388 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1388 7.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8533 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5677 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2822 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9967 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7112 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4256 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1401 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8546 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5690 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2835 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9980 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7124 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 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
10 11 1 0 0 0 0
10 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
17 18 1 0 0 0 0
18 19 1 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
M END
> <DATABASE_ID>
HMDB0340398
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCC(C)CCCCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C21H42O2/c1-3-4-5-6-7-8-9-10-11-14-17-20(2)18-15-12-13-16-19-21(22)23/h20H,3-19H2,1-2H3,(H,22,23)
> <INCHI_KEY>
DQNGLWMLJCOERP-UHFFFAOYSA-N
> <FORMULA>
C21H42O2
> <MOLECULAR_WEIGHT>
326.565
> <EXACT_MASS>
326.318480592
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
65
> <JCHEM_AVERAGE_POLARIZABILITY>
44.45915251070321
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
8-methylicosanoic acid
> <ALOGPS_LOGP>
8.88
> <JCHEM_LOGP>
8.321876534
> <ALOGPS_LOGS>
-6.95
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.002083947967489
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
100.0362
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.66e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
8-methylicosanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$