Mrv1652309272007322D
42 46 0 0 0 0 999 V2000
10011.847210007.8203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10015.416510011.5405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10010.420310007.8203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10008.993510010.3054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10007.567010011.1303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10006.136310010.3054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10007.567010007.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10006.136310008.6552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10014.703510011.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10013.989110011.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10013.274710011.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10013.274710010.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10013.989010009.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10014.703510010.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10010.420110010.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10009.705410009.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10009.705410009.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10010.420010008.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10011.846410010.3007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10011.131910009.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10011.131910009.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10012.560810009.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10007.565710010.3041 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10006.851310009.8917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10006.851310009.0668 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10007.565710008.6545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10008.279910009.0668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10008.279910009.8917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10011.845610008.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10012.560810009.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10012.554710007.4054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10012.554710006.5776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10013.273310006.1638 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10013.987910006.5776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10013.987910007.4054 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10013.273310007.8196 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10014.705210007.8190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10011.838010006.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10011.838410005.3356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10013.274410005.3360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10014.663810005.9989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10013.274410008.6473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 9 1 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
20 21 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
22 12 1 0 0 0 0
20 15 2 0 0 0 0
18 21 2 0 0 0 0
9 2 1 0 0 0 0
16 4 1 0 0 0 0
18 3 1 0 0 0 0
23 24 1 0 0 0 0
23 28 1 0 0 0 0
24 25 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
28 4 1 6 0 0 0
23 5 1 1 0 0 0
24 6 1 1 0 0 0
25 8 1 6 0 0 0
26 7 1 1 0 0 0
29 30 1 0 0 0 0
35 36 1 0 0 0 0
36 31 1 0 0 0 0
32 38 1 1 0 0 0
35 37 1 6 0 0 0
38 39 1 0 0 0 0
31 32 1 0 0 0 0
33 40 1 6 0 0 0
34 41 1 1 0 0 0
32 33 1 0 0 0 0
36 42 1 1 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
42 30 1 0 0 0 0
21 29 1 0 0 0 0
1 29 2 0 0 0 0
30 22 2 0 0 0 0
M END
> <DATABASE_ID>
FDB093558
> <DATABASE_NAME>
foodb
> <SMILES>
C[C@@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26-,27-/m0/s1
> <INCHI_KEY>
JYXSWDCPHRTYGU-RVCYDTIBSA-N
> <FORMULA>
C27H30O15
> <MOLECULAR_WEIGHT>
594.522
> <EXACT_MASS>
594.158470266
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
72
> <JCHEM_AVERAGE_POLARIZABILITY>
57.02976869440912
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one
> <ALOGPS_LOGP>
-0.18
> <JCHEM_LOGP>
-1.0624281009999996
> <ALOGPS_LOGS>
-2.36
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.556776212864888
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.083349784459057
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122003587144
> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999994
> <JCHEM_REFRACTIVITY>
137.8953
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.61e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB093558
> <GENERIC_NAME>
Kaempferol 3-O-beta-glucopyranoside-7-O-alpha-rhamnopyranoside
$$$$