Mrv1652309272007322D          

 33 36  0  0  0  0            999 V2000
 9999.8425 9998.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4148 9998.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9888 9998.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.558910000.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.560810002.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.987010001.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.2729 9995.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.9870 9996.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4148 9997.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4127 9995.8175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8425 9994.9919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.988910000.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.274410000.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2744 9999.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9888 9998.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.273210001.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.558810001.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.844210001.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.844210000.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.558710000.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.273210000.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.415510000.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.701110000.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7011 9999.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4155 9998.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1299 9999.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.129910000.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8432 9997.4695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.1288 9997.0570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.1288 9996.2320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.8432 9995.8197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.5576 9996.2320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.5576 9997.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 17  5  1  0  0  0  0
 16  6  1  0  0  0  0
 15  3  1  0  0  0  0
 13  4  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
  1 26  1  0  0  0  0
 27 19  1  0  0  0  0
 25  2  2  0  0  0  0
 23 12  2  0  0  0  0
 15 24  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 32 33  1  0  0  0  0
 28  1  1  6  0  0  0
 32  7  1  6  0  0  0
 31 11  1  6  0  0  0
 30 10  1  6  0  0  0
 29  9  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB002711

> <DATABASE_NAME>
foodb

> <SMILES>
OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1

> <INCHI_KEY>
OVSQVDMCBVZWGM-DTGCRPNFSA-N

> <FORMULA>
C21H20O12

> <MOLECULAR_WEIGHT>
464.3763

> <EXACT_MASS>
464.095476104

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.37094089555819

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
-0.14483529600000053

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.872520875092926

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372405531686565

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98109237118166

> <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

> <JCHEM_REFRACTIVITY>
109.27549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hyperoside

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002711

> <GENERIC_NAME>
Hyperin

$$$$