Mrv1652308141918272D
42 46 0 0 1 0 999 V2000
-2.1434 1.2375 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
-1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 C 0 0 0 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
-2.1434 -0.4125 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
2.1434 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
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.3000 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
7.8592 3.7125 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
7.8592 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 3.3000 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
5.0013 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
7 1 1 0 0 0 0
7 3 2 0 0 0 0
8 2 1 0 0 0 0
9 3 1 0 0 0 0
9 8 2 0 0 0 0
10 4 1 0 0 0 0
11 5 2 0 0 0 0
12 4 2 0 0 0 0
12 7 1 0 0 0 0
13 5 1 0 0 0 0
14 6 1 0 0 0 0
15 10 1 0 0 0 0
15 13 2 0 0 0 0
16 11 1 0 0 0 0
17 14 1 0 0 0 0
18 15 1 0 0 0 0
18 16 2 0 0 0 0
17 19 1 0 0 0 0
20 21 1 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
24 16 1 1 0 0 0
24 21 1 0 0 0 0
25 22 1 0 0 0 0
23 26 1 0 0 0 0
27 6 1 0 0 0 0
28 8 1 0 0 0 0
29 9 1 0 0 0 0
30 10 2 0 0 0 0
31 11 1 0 0 0 0
17 32 1 1 0 0 0
33 18 1 0 0 0 0
19 34 1 6 0 0 0
20 35 1 1 0 0 0
36 21 1 0 0 0 0
37 22 1 0 0 0 0
23 38 1 6 0 0 0
39 12 1 0 0 0 0
39 13 1 0 0 0 0
40 14 1 0 0 0 0
25 40 1 0 0 0 0
24 41 1 0 0 0 0
41 26 1 0 0 0 0
25 42 1 6 0 0 0
42 26 1 0 0 0 0
M END
> <DATABASE_ID>
FDB093507
> <DATABASE_NAME>
foodb
> <SMILES>
OCC1O[C@@H](OC2O[C@H](C(O)[C@@H](O)[C@@H]2O)C2=C(O)C3=C(OC(=CC3=O)C3=CC(O)=C(O)C=C3)C=C2O)C(O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C26H28O16/c27-6-14-17(32)19(34)22(37)25(40-14)42-26-23(38)20(35)21(36)24(41-26)16-11(31)5-13-15(18(16)33)10(30)4-12(39-13)7-1-2-8(28)9(29)3-7/h1-5,14,17,19-29,31-38H,6H2/t14?,17-,19+,20-,21?,22?,23+,24+,25+,26?/m1/s1
> <INCHI_KEY>
PKNXIIKRAPQZNT-ATVSXTNHSA-N
> <FORMULA>
C26H28O16
> <MOLECULAR_WEIGHT>
596.494
> <EXACT_MASS>
596.137734822
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
70
> <JCHEM_AVERAGE_POLARIZABILITY>
56.5960169127053
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-4H-chromen-4-one
> <ALOGPS_LOGP>
-0.50
> <JCHEM_LOGP>
-1.8589217383333327
> <ALOGPS_LOGS>
-1.89
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.709546334224127
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.136650351499772
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6822017005435903
> <JCHEM_POLAR_SURFACE_AREA>
276.52
> <JCHEM_REFRACTIVITY>
135.49379999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.66e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
isoorientin 6''-O-glucoside
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB093507
> <GENERIC_NAME>
isoorientin 6-O-hexoside
$$$$