Mrv0541 02241215522D
40 44 0 0 0 0 999 V2000
-0.7149 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7149 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4286 -0.8249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 -0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7149 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7149 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 1.6499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1435 2.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1435 2.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8571 1.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8571 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5720 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4286 1.6499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4286 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1435 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1435 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4285 1.6499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4285 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4285 -0.8249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5720 2.0623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2869 -0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5720 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8570 -0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8570 -1.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5720 -2.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2869 -1.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0005 -2.0623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5720 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8571 -0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8571 -1.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1435 -2.0623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0005 -2.0623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0005 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2870 -0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2870 -1.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5720 -2.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5720 -2.8873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 7 1 0 0 0 0
1 15 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
5 22 1 0 0 0 0
6 7 2 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 23 2 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 32 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
21 26 1 0 0 0 0
24 25 1 0 0 0 0
24 29 2 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
31 32 1 0 0 0 0
31 37 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 39 1 0 0 0 0
35 38 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
M END
> <DATABASE_ID>
FDB016468
> <DATABASE_NAME>
foodb
> <SMILES>
CC1OC(OC2C(O)C(=O)C(C)OC2C2=C(O)C=C3OC(=CC(=O)C3=C2O)C2=CC=C(O)C=C2)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C27H28O13/c1-9-20(32)23(35)26(40-27-24(36)22(34)19(31)10(2)38-27)25(37-9)18-14(30)8-16-17(21(18)33)13(29)7-15(39-16)11-3-5-12(28)6-4-11/h3-10,19,22-28,30-31,33-36H,1-2H3
> <INCHI_KEY>
LCQVQAZLYBJMGJ-UHFFFAOYSA-N
> <FORMULA>
C27H28O13
> <MOLECULAR_WEIGHT>
560.5034
> <EXACT_MASS>
560.152990982
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_AVERAGE_POLARIZABILITY>
55.32338079394539
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5,7-dihydroxy-6-{4-hydroxy-6-methyl-5-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}-2-(4-hydroxyphenyl)-4H-chromen-4-one
> <ALOGPS_LOGP>
1.54
> <JCHEM_LOGP>
0.887528690666667
> <ALOGPS_LOGS>
-2.45
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.5018499492318
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.196338722971329
> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182614118953
> <JCHEM_POLAR_SURFACE_AREA>
212.66999999999996
> <JCHEM_REFRACTIVITY>
134.5914
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.97e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-6-{4-hydroxy-6-methyl-5-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}-2-(4-hydroxyphenyl)chromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016468
> <GENERIC_NAME>
Apimaysin
$$$$