Mrv0541 02241214232D
43 47 0 0 0 0 999 V2000
-3.2156 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2156 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5005 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5005 0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2156 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9292 0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9292 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3570 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3568 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0718 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0718 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3568 0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3570 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7869 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7869 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0719 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0719 0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7869 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6442 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6442 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9292 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2156 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5005 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7869 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9292 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2156 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5005 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7869 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6442 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3592 0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2156 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7869 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5005 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2155 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9291 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6442 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3592 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7855 0.8251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5005 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2155 0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9291 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6442 0.8251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2155 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 7 1 0 0 0 0
3 4 1 0 0 0 0
3 15 1 0 0 0 0
4 5 2 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 26 1 0 0 0 0
6 7 2 0 0 0 0
6 29 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 17 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
22 31 1 0 0 0 0
23 24 1 0 0 0 0
23 27 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
29 30 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
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 41 1 0 0 0 0
36 37 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 43 1 0 0 0 0
41 42 1 0 0 0 0
M END
> <DATABASE_ID>
FDB016463
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC(O)=C2C(=O)C=C(OC2=C1C1OC(CO)C(O)C(O)C1O)C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C28H32O15/c1-39-15-7-13(32)18-12(31)6-14(41-26(18)19(15)27-24(37)22(35)20(33)16(8-29)42-27)10-2-4-11(5-3-10)40-28-25(38)23(36)21(34)17(9-30)43-28/h2-7,16-17,20-25,27-30,32-38H,8-9H2,1H3
> <INCHI_KEY>
ZCDDNVDFOHBRBE-UHFFFAOYSA-N
> <FORMULA>
C28H32O15
> <MOLECULAR_WEIGHT>
608.5447
> <EXACT_MASS>
608.174120354
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_AVERAGE_POLARIZABILITY>
59.393616732299655
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-hydroxy-7-methoxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one
> <ALOGPS_LOGP>
-0.61
> <JCHEM_LOGP>
-2.172805808666666
> <ALOGPS_LOGS>
-2.51
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.041110999268392
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.506503243668474
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686506
> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996
> <JCHEM_REFRACTIVITY>
142.6589
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.89e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-7-methoxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016463
> <GENERIC_NAME>
Isoswertisin 4'-glucoside
$$$$