Mrv0541 02241211592D
53 58 0 0 0 0 999 V2000
2.1435 -3.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4286 -2.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4286 -2.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1435 -1.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8570 -2.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8570 -2.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5720 -3.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8570 -2.0630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5720 -1.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2870 -2.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2870 -2.8880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5720 -0.8256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2870 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2870 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7155 -2.0630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0005 -1.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0005 -0.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7155 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7149 -0.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7149 -1.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4286 -2.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1435 -1.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1435 -0.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4286 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4286 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 -2.0630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7150 -1.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7150 -0.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4286 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4286 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7150 0.8242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7150 1.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 2.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 2.8866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2870 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2870 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0005 0.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0005 1.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7155 2.0630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4286 2.8866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4286 2.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1435 1.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1435 0.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8570 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5720 0.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5720 1.6492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2870 2.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2870 2.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0005 3.3004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8570 2.0616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7155 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 29 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
20 30 1 0 0 0 0
21 22 1 0 0 0 0
21 26 2 0 0 0 0
22 23 2 0 0 0 0
22 28 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 45 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 43 1 0 0 0 0
35 36 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 47 1 0 0 0 0
39 40 1 0 0 0 0
39 53 1 0 0 0 0
40 41 1 0 0 0 0
40 49 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 52 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
M END
> <DATABASE_ID>
FDB016476
> <DATABASE_NAME>
foodb
> <SMILES>
CC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C33H40O20/c1-10-19(38)23(42)26(45)31(47-10)48-13-6-14(37)18-15(7-13)49-28(11-2-4-12(36)5-3-11)29(22(18)41)52-33-30(25(44)21(40)17(9-35)51-33)53-32-27(46)24(43)20(39)16(8-34)50-32/h2-7,10,16-17,19-21,23-27,30-40,42-46H,8-9H2,1H3
> <INCHI_KEY>
VRYWDBDPXMHHGE-UHFFFAOYSA-N
> <FORMULA>
C33H40O20
> <MOLECULAR_WEIGHT>
756.6587
> <EXACT_MASS>
756.21129372
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_AVERAGE_POLARIZABILITY>
72.21695577498403
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one
> <ALOGPS_LOGP>
-0.64
> <JCHEM_LOGP>
-2.833263746666666
> <ALOGPS_LOGS>
-1.92
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.738007563975813
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.102011177430015
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486922489988967
> <JCHEM_POLAR_SURFACE_AREA>
324.44
> <JCHEM_REFRACTIVITY>
170.30859999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.03e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016476
> <GENERIC_NAME>
Kaempferol 3-sophoroside 7-rhamnoside
$$$$