Mrv0541 05061310392D
26 28 0 0 0 0 999 V2000
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 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
5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 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
5.0013 2.0625 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
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 2 1 0 0 0 0
5 3 2 0 0 0 0
7 6 2 0 0 0 0
11 1 1 0 0 0 0
11 2 2 0 0 0 0
11 9 1 0 0 0 0
12 3 1 0 0 0 0
12 8 2 0 0 0 0
13 5 1 0 0 0 0
14 4 1 0 0 0 0
15 6 1 0 0 0 0
16 10 1 0 0 0 0
16 13 1 0 0 0 0
17 7 1 0 0 0 0
17 14 2 0 0 0 0
18 8 1 0 0 0 0
18 13 2 0 0 0 0
19 15 1 0 0 0 0
19 16 1 0 0 0 0
20 14 1 0 0 0 0
20 15 2 0 0 0 0
21 9 1 0 0 0 0
22 12 1 0 0 0 0
23 17 1 0 0 0 0
24 18 1 0 0 0 0
25 19 2 0 0 0 0
26 10 1 0 0 0 0
26 20 1 0 0 0 0
M END
> <DATABASE_ID>
FDB018193
> <DATABASE_NAME>
foodb
> <SMILES>
C\C(CO)=C/CC1=C(O)C=CC2=C1OCC(C2=O)C1=C(O)C=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C20H20O6/c1-11(9-21)2-4-14-17(23)7-6-15-19(25)16(10-26-20(14)15)13-5-3-12(22)8-18(13)24/h2-3,5-8,16,21-24H,4,9-10H2,1H3/b11-2+
> <INCHI_KEY>
VPCRIHAWNUNORJ-BIIKFXOESA-N
> <FORMULA>
C20H20O6
> <MOLECULAR_WEIGHT>
356.3692
> <EXACT_MASS>
356.125988372
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
36.749738034323435
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-(2,4-dihydroxyphenyl)-7-hydroxy-8-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-3,4-dihydro-2H-1-benzopyran-4-one
> <ALOGPS_LOGP>
2.36
> <JCHEM_LOGP>
2.525453956666667
> <ALOGPS_LOGS>
-4.16
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.094737357100104
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.580418614397934
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7258165160027836
> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001
> <JCHEM_REFRACTIVITY>
97.69399999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.44e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-deoxykievitol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB018193
> <GENERIC_NAME>
5-Deoxykievitol
$$$$