Mrv0541 05061311572D
27 27 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
2.1434 7.0125 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
2.1434 6.1875 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
1.4289 5.7750 0.0000 O 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
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
2.8579 5.7750 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
5 1 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
11 9 1 0 0 0 0
12 10 2 0 0 0 0
15 2 1 0 0 0 0
16 3 1 0 0 0 0
17 9 1 0 0 0 0
17 10 1 0 0 0 0
17 13 2 0 0 0 0
18 8 1 0 0 0 0
18 14 1 0 0 0 0
19 11 1 0 0 0 0
19 14 1 0 0 0 0
20 12 1 0 0 0 0
21 13 1 0 0 0 0
21 20 2 0 0 0 0
22 15 2 0 0 0 0
23 16 2 0 0 0 0
24 20 1 0 0 0 0
25 4 1 0 0 0 0
25 21 1 0 0 0 0
26 15 1 0 0 0 0
26 18 1 0 0 0 0
27 16 1 0 0 0 0
27 19 1 0 0 0 0
M END
> <DATABASE_ID>
FDB020346
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCC(CC(CCC1=CC(OC)=C(O)C=C1)OC(C)=O)OC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C21H32O6/c1-5-6-7-8-18(26-15(2)22)14-19(27-16(3)23)11-9-17-10-12-20(24)21(13-17)25-4/h10,12-13,18-19,24H,5-9,11,14H2,1-4H3
> <INCHI_KEY>
PXBFKEHWQRAQQD-UHFFFAOYSA-N
> <FORMULA>
C21H32O6
> <MOLECULAR_WEIGHT>
380.4752
> <EXACT_MASS>
380.219888756
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
42.42425405612481
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-(acetyloxy)-1-(4-hydroxy-3-methoxyphenyl)decan-5-yl acetate
> <ALOGPS_LOGP>
4.51
> <JCHEM_LOGP>
4.062568363666667
> <ALOGPS_LOGS>
-4.54
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.94617268305892
> <JCHEM_PKA_STRONGEST_BASIC>
-4.885425719573759
> <JCHEM_POLAR_SURFACE_AREA>
82.06000000000002
> <JCHEM_REFRACTIVITY>
102.55069999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.10e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-(acetyloxy)-1-(4-hydroxy-3-methoxyphenyl)decan-5-yl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020346
> <GENERIC_NAME>
[6]-Gingerdiol 3,5-diacetate
$$$$