Mrv0541 05061306362D
27 26 0 0 0 0 999 V2000
9.1855 -6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3328 -6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8874 -5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9000 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6184 -6.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6145 -6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9039 -6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3289 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0434 -6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7579 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4724 -6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1868 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9013 -6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6158 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3302 -6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0447 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7592 -6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4737 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1881 -6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9026 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6171 -6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3315 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0460 -6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1894 -6.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7605 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4749 -6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0624 -6.8427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 2 1 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
14 13 1 0 0 0 0
15 14 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 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 1 0 0 0 0
24 7 1 0 0 0 0
25 23 1 0 0 0 0
26 3 1 0 0 0 0
26 24 1 0 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0032642
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCCCCCCC(C)(O)CCCC
> <INCHI_IDENTIFIER>
InChI=1S/C26H54O/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-26(3,27)24-7-5-2/h27H,4-25H2,1-3H3
> <INCHI_KEY>
ARDDYMQZJBTFEB-UHFFFAOYSA-N
> <FORMULA>
C26H54O
> <MOLECULAR_WEIGHT>
382.7064
> <EXACT_MASS>
382.41746635
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
55.03117613731707
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-methylpentacosan-5-ol
> <ALOGPS_LOGP>
9.55
> <JCHEM_LOGP>
10.471800669
> <ALOGPS_LOGS>
-7.55
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.30249274777151
> <JCHEM_PKA_STRONGEST_BASIC>
-0.9168896721247409
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
123.13489999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.07e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-methylpentacosan-5-ol
> <JCHEM_VEBER_RULE>
0
$$$$