Mrv0541 05061311282D
25 25 0 0 0 0 999 V2000
-8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 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 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.8250 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 1.2375 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
-7.8592 1.2375 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
0.0000 0.8250 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
0.0000 0.0000 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
2.1434 -0.4125 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
0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 6 1 0 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
11 7 1 0 0 0 0
13 12 1 0 0 0 0
15 1 1 0 0 0 0
15 2 1 0 0 0 0
15 8 2 0 0 0 0
16 3 1 0 0 0 0
16 9 1 0 0 0 0
16 10 2 0 0 0 0
17 4 1 0 0 0 0
17 11 1 0 0 0 0
17 12 2 0 0 0 0
18 5 1 0 0 0 0
18 14 2 0 0 0 0
19 13 1 0 0 0 0
19 18 1 0 0 0 0
20 14 1 0 0 0 0
21 19 2 0 0 0 0
22 20 2 0 0 0 0
22 21 1 0 0 0 0
23 20 1 0 0 0 0
24 21 1 0 0 0 0
25 22 1 0 0 0 0
M END
> <DATABASE_ID>
FDB019544
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C(O)C(O)=C(O)C=C1C
> <INCHI_IDENTIFIER>
InChI=1S/C22H32O3/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-18(5)14-20(23)22(25)21(19)24/h8,10,12,14,23-25H,6-7,9,11,13H2,1-5H3/b16-10+,17-12+
> <INCHI_KEY>
BACDZNLMIXNCOG-JTCWOHKRSA-N
> <FORMULA>
C22H32O3
> <MOLECULAR_WEIGHT>
344.4877
> <EXACT_MASS>
344.23514489
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
41.30417259097999
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzene-1,2,3-triol
> <ALOGPS_LOGP>
5.94
> <JCHEM_LOGP>
6.6239667896666665
> <ALOGPS_LOGS>
-4.66
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.114449957949951
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.122614136030506
> <JCHEM_PKA_STRONGEST_BASIC>
-5.997612824652003
> <JCHEM_POLAR_SURFACE_AREA>
60.69
> <JCHEM_REFRACTIVITY>
108.88989999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.46e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzene-1,2,3-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB019544
> <GENERIC_NAME>
3-Hydroxyneogrifolin
$$$$