Mrv0541 05061305132D
32 33 0 0 0 0 999 V2000
-1.2375 -8.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -9.4875 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
0.8250 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 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 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -1.6500 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
-2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -7.4250 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
-2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 1 2 0 0 0 0
8 7 1 0 0 0 0
9 7 1 0 0 0 0
11 2 1 0 0 0 0
11 3 1 0 0 0 0
11 8 2 0 0 0 0
12 4 1 0 0 0 0
13 10 1 0 0 0 0
14 12 1 0 0 0 0
15 13 1 0 0 0 0
16 14 1 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
19 17 1 0 0 0 0
20 18 1 0 0 0 0
21 19 1 0 0 0 0
22 5 1 0 0 0 0
22 6 1 0 0 0 0
22 9 1 0 0 0 0
23 14 1 0 0 0 0
24 15 1 0 0 0 0
25 16 1 0 0 0 0
26 17 1 0 0 0 0
27 18 1 0 0 0 0
28 19 1 0 0 0 0
29 10 1 0 0 0 0
29 20 1 0 0 0 0
30 12 1 0 0 0 0
30 20 1 0 0 0 0
31 13 1 0 0 0 0
31 21 1 0 0 0 0
32 21 1 0 0 0 0
32 22 1 0 0 0 0
M END
> <DATABASE_ID>
FDB002286
> <DATABASE_NAME>
foodb
> <SMILES>
CC1OC(OCC2OC(OC(C)(CCC=C(C)C)C=C)C(O)C(O)C2O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C22H38O10/c1-6-22(5,9-7-8-11(2)3)32-21-19(28)17(26)15(24)13(31-21)10-29-20-18(27)16(25)14(23)12(4)30-20/h6,8,12-21,23-28H,1,7,9-10H2,2-5H3
> <INCHI_KEY>
SZTBSKBBYWJFEJ-UHFFFAOYSA-N
> <FORMULA>
C22H38O10
> <MOLECULAR_WEIGHT>
462.5311
> <EXACT_MASS>
462.246497436
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
48.862733014764586
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-({6-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-6-methyloxane-3,4,5-triol
> <ALOGPS_LOGP>
0.16
> <JCHEM_LOGP>
0.15273112799999986
> <ALOGPS_LOGS>
-1.97
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.443901764279698
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.916948367206082
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606
> <JCHEM_POLAR_SURFACE_AREA>
158.29999999999998
> <JCHEM_REFRACTIVITY>
113.48949999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.97e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-({6-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-6-methyloxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB002286
> <GENERIC_NAME>
xi-Linalool 3-[rhamnosyl-(1->6)-glucoside]
$$$$