Mrv1533004161513302D
28 27 0 0 0 0 999 V2000
12.1836 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8980 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8980 9.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6125 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3270 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0414 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7559 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4704 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1849 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8993 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6138 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3283 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0427 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7572 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4717 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1862 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9006 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6151 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3296 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0440 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7585 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4730 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1874 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9019 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6164 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3309 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0453 8.2717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.3309 7.0342 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
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
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
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
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340505
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(C)CCCCCCCCCCCCCCCCCCCCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C26H52O2/c1-25(2)23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26(27)28/h25H,3-24H2,1-2H3,(H,27,28)
> <INCHI_KEY>
VGANCIUXOAKSHS-UHFFFAOYSA-N
> <FORMULA>
C26H52O2
> <MOLECULAR_WEIGHT>
396.7
> <EXACT_MASS>
396.396730914
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
80
> <JCHEM_AVERAGE_POLARIZABILITY>
55.58641152669499
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
24-methylpentacosanoic acid
> <ALOGPS_LOGP>
9.82
> <JCHEM_LOGP>
10.544719859000002
> <ALOGPS_LOGS>
-7.34
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
123.04119999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.81e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
isocerotic acid
> <JCHEM_VEBER_RULE>
0
$$$$