Mrv1533007301516532D
27 26 0 0 0 0 999 V2000
-0.6039 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6842 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9697 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3987 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2552 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1131 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5408 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8276 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8263 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5421 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1118 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2565 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3974 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9710 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6829 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6855 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9684 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3999 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1144 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2578 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 0 0 0 0
5 3 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 7 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
13 11 1 0 0 0 0
14 12 1 0 0 0 0
15 13 1 0 0 0 0
16 14 1 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
19 17 1 0 0 0 0
20 18 1 0 0 0 0
21 19 1 0 0 0 0
22 20 1 0 0 0 0
23 21 1 0 0 0 0
24 22 1 0 0 0 0
25 23 1 0 0 0 0
26 1 1 0 0 0 0
26 2 1 0 0 0 0
26 24 1 0 0 0 0
27 25 1 0 0 0 0
M END
> <DATABASE_ID>
FDB004330
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)CCCCCCCCCCCCCCCCCCCCCCCO
> <INCHI_IDENTIFIER>
InChI=1S/C26H54O/c1-26(2)24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27/h26-27H,3-25H2,1-2H3
> <INCHI_KEY>
XCAKLCDEUPZJOI-UHFFFAOYSA-N
> <FORMULA>
C26H54O
> <MOLECULAR_WEIGHT>
382.717
> <EXACT_MASS>
382.417466359
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
81
> <JCHEM_AVERAGE_POLARIZABILITY>
55.575169113404634
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
24-methylpentacosan-1-ol
> <ALOGPS_LOGP>
9.96
> <JCHEM_LOGP>
10.428283007333334
> <ALOGPS_LOGS>
-7.50
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214
> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594096606376
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
123.30449999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.20e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
24-methylpentacosan-1-ol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB004330
> <GENERIC_NAME>
1-Isohexacosanol
$$$$