Mrv0541 05161317552D
19 19 0 0 0 0 999 V2000
5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 5 1 0 0 0 0
8 5 1 0 0 0 0
9 6 2 0 0 0 0
10 6 1 0 0 0 0
12 11 1 0 0 0 0
13 1 1 0 0 0 0
13 2 1 0 0 0 0
13 7 2 0 0 0 0
14 3 1 0 0 0 0
14 8 1 0 0 0 0
14 11 2 0 0 0 0
15 9 1 0 0 0 0
15 12 1 0 0 0 0
16 10 2 0 0 0 0
17 15 2 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 4 1 0 0 0 0
19 16 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0060355
> <DATABASE_NAME>
hmdb
> <SMILES>
COC1=CC=CC(C\C=C(/C)CCC=C(C)C)=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C17H24O2/c1-13(2)7-5-8-14(3)11-12-15-9-6-10-16(19-4)17(15)18/h6-7,9-11,18H,5,8,12H2,1-4H3/b14-11+
> <INCHI_KEY>
ZNGWNKADFSBHQZ-SDNWHVSQSA-N
> <FORMULA>
C17H24O2
> <MOLECULAR_WEIGHT>
260.3713
> <EXACT_MASS>
260.177630012
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
30.91392849261888
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-6-methoxyphenol
> <ALOGPS_LOGP>
5.26
> <JCHEM_LOGP>
4.900290503000001
> <ALOGPS_LOGS>
-4.28
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.7884599250942
> <JCHEM_PKA_STRONGEST_BASIC>
-4.892153646445838
> <JCHEM_POLAR_SURFACE_AREA>
29.46
> <JCHEM_REFRACTIVITY>
82.54749999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.38e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-6-methoxyphenol
> <JCHEM_VEBER_RULE>
1
$$$$