Mrv0541 05061308362D
29 28 0 0 0 0 999 V2000
-13.0895 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4868 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3750 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7723 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6605 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9461 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2316 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5171 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8026 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0882 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3737 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6592 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9448 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2303 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5158 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8013 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0869 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3724 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6579 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9435 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2290 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4855 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0578 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1999 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6289 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3434 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9144 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3434 6.3197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9144 6.3197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 7 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 4 1 0 0 0 0
24 22 1 0 0 0 0
26 23 1 0 0 0 0
26 25 1 0 0 0 0
27 24 1 0 0 0 0
27 25 1 0 0 0 0
28 26 1 0 0 0 0
29 27 2 0 0 0 0
M END
> <DATABASE_ID>
FDB014323
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)CC(O)CCC
> <INCHI_IDENTIFIER>
InChI=1S/C27H54O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(29)25-26(28)23-4-2/h26,28H,3-25H2,1-2H3
> <INCHI_KEY>
QKRAILWBHKPTOP-UHFFFAOYSA-N
> <FORMULA>
C27H54O2
> <MOLECULAR_WEIGHT>
410.7165
> <EXACT_MASS>
410.412380972
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
57.1203846013223
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-hydroxyheptacosan-6-one
> <ALOGPS_LOGP>
9.52
> <JCHEM_LOGP>
10.057051065333333
> <ALOGPS_LOGS>
-7.21
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
18.200084886026495
> <JCHEM_PKA_STRONGEST_ACIDIC>
15.082554986217026
> <JCHEM_PKA_STRONGEST_BASIC>
-2.761249158715727
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
128.18609999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.55e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxyheptacosan-6-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB014323
> <GENERIC_NAME>
4-Hydroxy-6-heptacosanone
$$$$