Mrv0541 02241216052D
53 58 0 0 0 0 999 V2000
1.0711 -0.8257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0711 -1.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7862 -2.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7862 -2.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0711 -3.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3574 -0.8257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3574 -1.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3575 -2.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3575 -2.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3574 -3.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0710 -2.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0710 -2.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7861 -3.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9298 -3.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2148 -2.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5012 -3.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5012 -4.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2148 -4.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9298 -4.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6449 -4.5383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5012 -1.6507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5012 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7862 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7862 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0711 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0711 1.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5011 2.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5011 2.8868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2149 3.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2149 4.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9299 4.5383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9298 -0.8257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2148 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2148 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9298 0.8244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2149 0.8258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2149 1.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9299 2.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9299 2.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6449 3.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5012 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5012 1.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6449 1.6508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3575 2.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3575 2.8868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3574 3.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3574 4.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3574 0.8244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3574 1.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0710 2.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0710 2.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7861 3.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7861 1.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 8 1 0 0 0 0
3 4 2 0 0 0 0
3 21 1 0 0 0 0
4 5 1 0 0 0 0
4 16 1 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 12 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
14 15 1 0 0 0 0
14 19 2 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 33 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 41 1 0 0 0 0
25 26 1 0 0 0 0
26 44 1 0 0 0 0
27 28 1 0 0 0 0
27 37 1 0 0 0 0
27 53 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 39 1 0 0 0 0
30 31 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 41 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
38 43 1 0 0 0 0
39 40 1 0 0 0 0
41 42 1 0 0 0 0
44 45 1 0 0 0 0
44 49 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 51 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
50 53 1 0 0 0 0
51 52 1 0 0 0 0
M END
> <DATABASE_ID>
FDB018185
> <DATABASE_NAME>
foodb
> <SMILES>
CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C33H40O20/c1-10-19(38)29(52-32-25(44)23(42)20(39)16(8-34)50-32)27(46)31(48-10)47-9-17-21(40)24(43)26(45)33(51-17)53-30-22(41)18-14(37)6-13(36)7-15(18)49-28(30)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-27,29,31-40,42-46H,8-9H2,1H3
> <INCHI_KEY>
MFIXKYXSBNIMPX-UHFFFAOYSA-N
> <FORMULA>
C33H40O20
> <MOLECULAR_WEIGHT>
756.6587
> <EXACT_MASS>
756.21129372
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_AVERAGE_POLARIZABILITY>
72.2176491055515
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(6-{[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
> <ALOGPS_LOGP>
-0.59
> <JCHEM_LOGP>
-2.336031298999999
> <ALOGPS_LOGS>
-1.93
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.440101121778923
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433889124765395
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786216345029468
> <JCHEM_POLAR_SURFACE_AREA>
324.44000000000005
> <JCHEM_REFRACTIVITY>
170.57750000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.88e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(6-{[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB018185
> <GENERIC_NAME>
Kaempferol 3-(3R-glucosylrutinoside)
$$$$