Mrv0541 05061308032D
23 23 0 0 0 0 999 V2000
2.8579 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 5.4730 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 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 5.7750 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
7.8592 4.5375 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
7.1447 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 5.7750 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
0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 6.9020 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
6.4302 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 4 1 0 0 0 0
7 4 2 0 0 0 0
8 6 1 0 0 0 0
10 1 1 0 0 0 0
10 5 1 0 0 0 0
10 6 1 0 0 0 0
11 9 1 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
14 13 1 0 0 0 0
15 14 1 0 0 0 0
16 2 1 0 0 0 0
16 3 1 0 0 0 0
16 7 1 0 0 0 0
17 9 1 0 0 0 0
18 12 1 0 0 0 0
19 13 1 0 0 0 0
20 14 1 0 0 0 0
21 16 1 0 0 0 0
22 8 1 0 0 0 0
22 15 1 0 0 0 0
23 11 1 0 0 0 0
23 15 1 0 0 0 0
M END
> <DATABASE_ID>
FDB013324
> <DATABASE_NAME>
foodb
> <SMILES>
CC(CCOC1OC(CO)C(O)C(O)C1O)C\C=C\C(C)(C)O
> <INCHI_IDENTIFIER>
InChI=1S/C16H30O7/c1-10(5-4-7-16(2,3)21)6-8-22-15-14(20)13(19)12(18)11(9-17)23-15/h4,7,10-15,17-21H,5-6,8-9H2,1-3H3/b7-4+
> <INCHI_KEY>
ZCDKJIRLFSPIQI-QPJJXVBHSA-N
> <FORMULA>
C16H30O7
> <MOLECULAR_WEIGHT>
334.4052
> <EXACT_MASS>
334.199153314
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
36.42594090509659
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-{[(5E)-7-hydroxy-3,7-dimethyloct-5-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
0.42
> <JCHEM_LOGP>
-0.2903297286666668
> <ALOGPS_LOGS>
-1.68
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.200256640106161
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210987293487255
> <JCHEM_PKA_STRONGEST_BASIC>
-1.580816999996205
> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001
> <JCHEM_REFRACTIVITY>
84.8481
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.02e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{[(5E)-7-hydroxy-3,7-dimethyloct-5-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB013324
> <GENERIC_NAME>
3,7-Dimethyl-5-octene-1,7-diol 1-glucoside
$$$$