Mrv1652308141918262D
42 46 0 0 1 0 999 V2000
-4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1434 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 0.8250 0.0000 C 0 0 2 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 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5724 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 2 1 0 0 0 0
5 3 2 0 0 0 0
9 1 1 6 0 0 0
10 2 2 0 0 0 0
10 3 1 0 0 0 0
11 4 2 0 0 0 0
11 5 1 0 0 0 0
12 6 2 0 0 0 0
12 7 1 0 0 0 0
13 6 1 0 0 0 0
14 7 2 0 0 0 0
15 8 1 1 0 0 0
16 13 2 0 0 0 0
16 14 1 0 0 0 0
17 9 1 0 0 0 0
18 15 1 0 0 0 0
19 16 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
22 19 1 0 0 0 0
20 23 1 0 0 0 0
24 10 1 0 0 0 0
24 22 2 0 0 0 0
21 25 1 0 0 0 0
23 26 1 0 0 0 0
25 27 1 0 0 0 0
28 8 1 0 0 0 0
29 11 1 0 0 0 0
30 13 1 0 0 0 0
17 31 1 1 0 0 0
18 32 1 6 0 0 0
33 19 2 0 0 0 0
20 34 1 6 0 0 0
21 35 1 1 0 0 0
36 22 1 0 0 0 0
23 37 1 6 0 0 0
9 38 1 0 0 0 0
26 38 1 0 0 0 0
39 12 1 0 0 0 0
27 39 1 1 0 0 0
40 14 1 0 0 0 0
40 24 1 0 0 0 0
15 41 1 0 0 0 0
27 41 1 0 0 0 0
25 42 1 6 0 0 0
26 42 1 1 0 0 0
M END
> <DATABASE_ID>
FDB093502
> <DATABASE_NAME>
foodb
> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C(O)=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)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1
> <INCHI_KEY>
ZEJXENDZTYVXDP-CSJHBIPPSA-N
> <FORMULA>
C27H30O15
> <MOLECULAR_WEIGHT>
594.5181
> <EXACT_MASS>
594.15847029
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
72
> <JCHEM_AVERAGE_POLARIZABILITY>
57.608302686106725
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
> <ALOGPS_LOGP>
-0.19
> <JCHEM_LOGP>
-0.5321289866666661
> <ALOGPS_LOGS>
-2.32
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.474662210943963
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.08137157999856
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294490695
> <JCHEM_POLAR_SURFACE_AREA>
245.2899999999999
> <JCHEM_REFRACTIVITY>
137.89529999999993
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.86e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB093502
> <GENERIC_NAME>
kaempferol 7-O-neohesperidoside
$$$$