Mrv0541 02241208332D
28 30 0 0 0 0 999 V2000
-1.0014 -0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2806 0.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4405 -0.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4405 -1.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2018 -1.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9229 -1.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1617 1.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1617 0.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9229 -0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6441 0.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6441 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9229 1.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9229 2.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4437 -0.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7226 0.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7226 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2406 -1.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4421 -1.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6424 -1.2018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0431 -1.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2434 -0.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6441 -0.8412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4421 -2.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6424 -1.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0431 -1.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2434 -1.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6441 -1.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2434 -2.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 15 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 8 2 0 0 0 0
4 5 2 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
6 9 2 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 24 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 26 1 0 0 0 0
21 22 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 28 1 0 0 0 0
26 27 1 0 0 0 0
M END
> <DATABASE_ID>
FDB011901
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)=CCC1=C2OC(=O)C=CC2=CC=C1OC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C20H24O8/c1-10(2)3-6-12-13(7-4-11-5-8-15(22)28-19(11)12)26-20-18(25)17(24)16(23)14(9-21)27-20/h3-5,7-8,14,16-18,20-21,23-25H,6,9H2,1-2H3
> <INCHI_KEY>
QPAYBYCPZSAASE-UHFFFAOYSA-N
> <FORMULA>
C20H24O8
> <MOLECULAR_WEIGHT>
392.3998
> <EXACT_MASS>
392.147117744
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
39.61126541262283
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one
> <ALOGPS_LOGP>
0.61
> <JCHEM_LOGP>
0.9402931996666668
> <ALOGPS_LOGS>
-2.52
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.196085691471929
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200126458624508
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923449043383
> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002
> <JCHEM_REFRACTIVITY>
99.91669999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.18e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB011901
> <GENERIC_NAME>
Vellein
$$$$