Mrv0541 02241210522D
22 22 0 0 0 0 999 V2000
5.0010 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2873 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5723 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8573 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1436 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4286 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7150 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7150 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4287 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1437 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1437 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8588 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2874 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0010 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8588 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4286 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2874 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0010 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 19 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 18 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
14 21 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
16 17 1 0 0 0 0
21 22 1 0 0 0 0
M END
> <DATABASE_ID>
FDB001073
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCC(O)CC(=O)CCC1=CC=C(OC)C(OC)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C18H28O4/c1-4-5-6-7-15(19)13-16(20)10-8-14-9-11-17(21-2)18(12-14)22-3/h9,11-12,15,19H,4-8,10,13H2,1-3H3
> <INCHI_KEY>
CTGAPJBPSCUFRO-UHFFFAOYSA-N
> <FORMULA>
C18H28O4
> <MOLECULAR_WEIGHT>
308.4125
> <EXACT_MASS>
308.198759384
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
35.62002747632147
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-(3,4-dimethoxyphenyl)-5-hydroxydecan-3-one
> <ALOGPS_LOGP>
3.54
> <JCHEM_LOGP>
3.7624138666666678
> <ALOGPS_LOGS>
-3.97
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
18.141830143080327
> <JCHEM_PKA_STRONGEST_ACIDIC>
15.081594883607053
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7614721709918255
> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005
> <JCHEM_REFRACTIVITY>
87.59150000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.30e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-(3,4-dimethoxyphenyl)-5-hydroxydecan-3-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB001073
> <GENERIC_NAME>
Methylgingerol
$$$$