Mrv0541 02241210482D
22 23 0 0 0 0 999 V2000
0.0408 1.6496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0416 -0.8246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7008 -0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7008 0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0408 0.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7008 0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4433 0.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1858 0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1858 -0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8457 -0.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5882 -0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5882 0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8457 0.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4433 -1.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4433 -0.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1858 -0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8457 -0.8246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5882 -0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4433 1.6496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4433 0.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1858 0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8457 0.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 13 2 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
M END
> <DATABASE_ID>
FDB016257
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(C)C(O)=C(C(=O)CCC2=CC=CC=C2)C(O)=C1C
> <INCHI_IDENTIFIER>
InChI=1S/C18H20O4/c1-11-16(20)15(17(21)12(2)18(11)22-3)14(19)10-9-13-7-5-4-6-8-13/h4-8,20-21H,9-10H2,1-3H3
> <INCHI_KEY>
SGSWJLOWQDDBPP-UHFFFAOYSA-N
> <FORMULA>
C18H20O4
> <MOLECULAR_WEIGHT>
300.349
> <EXACT_MASS>
300.136159128
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
32.71790722592875
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-phenylpropan-1-one
> <ALOGPS_LOGP>
3.30
> <JCHEM_LOGP>
5.371842688999999
> <ALOGPS_LOGS>
-3.81
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.907181635387682
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.742104153396491
> <JCHEM_PKA_STRONGEST_BASIC>
-3.5859263964417716
> <JCHEM_POLAR_SURFACE_AREA>
66.76
> <JCHEM_REFRACTIVITY>
86.29110000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.65e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
myrigalon B
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016257
> <GENERIC_NAME>
Myrigalon B
$$$$