Mrv0541 05061311572D
24 24 0 0 0 0 999 V2000
-0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
10 8 1 0 0 0 0
11 9 2 0 0 0 0
14 2 1 0 0 0 0
15 8 1 0 0 0 0
15 9 1 0 0 0 0
15 12 2 0 0 0 0
16 7 1 0 0 0 0
16 13 1 0 0 0 0
17 10 1 0 0 0 0
17 13 1 0 0 0 0
18 11 1 0 0 0 0
19 12 1 0 0 0 0
19 18 2 0 0 0 0
20 14 2 0 0 0 0
21 16 1 0 0 0 0
22 18 1 0 0 0 0
23 3 1 0 0 0 0
23 19 1 0 0 0 0
24 14 1 0 0 0 0
24 17 1 0 0 0 0
M END
> <DATABASE_ID>
FDB020344
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCC(O)CC(CCC1=CC(OC)=C(O)C=C1)OC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C19H30O5/c1-4-5-6-7-16(21)13-17(24-14(2)20)10-8-15-9-11-18(22)19(12-15)23-3/h9,11-12,16-17,21-22H,4-8,10,13H2,1-3H3
> <INCHI_KEY>
OEGIGAPIFHYJOL-UHFFFAOYSA-N
> <FORMULA>
C19H30O5
> <MOLECULAR_WEIGHT>
338.4385
> <EXACT_MASS>
338.20932407
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
38.52547669546345
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-yl acetate
> <ALOGPS_LOGP>
4.12
> <JCHEM_LOGP>
3.621442953333334
> <ALOGPS_LOGS>
-3.95
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.176618890124264
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.946170128370674
> <JCHEM_PKA_STRONGEST_BASIC>
-2.721548014884151
> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001
> <JCHEM_REFRACTIVITY>
93.39919999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.80e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-yl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020344
> <GENERIC_NAME>
[6]-Gingerdiol 3-acetate
$$$$