Mrv1652309272007402D          

 31 34  0  0  0  0            999 V2000
 9999.2914 9998.9523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.864610001.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.7185 9998.9523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1522 9997.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4378 9997.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.152210001.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.721210000.1923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7212 9998.5429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.574610000.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2891 9999.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.574610001.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.003610000.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.289110001.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.003610001.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7180 9999.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.718010001.4348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.432410000.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.432410001.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.147010001.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.147010002.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.861410001.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.861410002.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.575910001.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.575910002.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.290410002.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.150810000.1935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.4363 9999.7810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.4363 9998.9559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.1508 9998.5435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.8653 9998.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8653 9999.7810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 13 14  2  0  0  0  0
 17 18  2  0  0  0  0
 23 24  2  0  0  0  0
  1 10  1  0  0  0  0
 11  2  1  0  0  0  0
 15  3  2  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  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  9  1  6  0  0  0
 29  4  1  6  0  0  0
 28  8  1  1  0  0  0
 27  7  1  6  0  0  0
 26  6  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB000614

> <DATABASE_NAME>
foodb

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1

> <INCHI_KEY>
MYXNWGACZJSMBT-VJXVFPJBSA-N

> <FORMULA>
C21H20O10

> <MOLECULAR_WEIGHT>
432.3775

> <EXACT_MASS>
432.10564686

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.47154505412202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
-0.05063177133333335

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.712438533422715

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.137696568517564

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979192626943843

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
106.03219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isovitexin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000614

> <GENERIC_NAME>
Isovitexin

$$$$