Isopeonidin 3-glucoside
  Mrv2104 06072104292D          

 33 36  0  0  1  0            999 V2000
   11.2562   -6.2562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2562   -7.0812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5417   -5.8437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5417   -7.4937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8272   -6.2562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8272   -7.0812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9707   -7.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5417   -8.3187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1128   -7.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9845   -4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9845   -5.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2699   -4.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2699   -5.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5555   -4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5555   -5.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6989   -4.1084    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    8.4134   -4.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6989   -5.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4133   -5.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1278   -4.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -3.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8424   -4.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8425   -2.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5568   -4.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5569   -3.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2714   -2.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2699   -6.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410   -4.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1285   -5.7444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9707   -5.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6852   -6.2562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2713   -4.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9859   -3.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  2  7  1  6  0  0  0
  4  8  1  1  0  0  0
  6  9  1  6  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 10  1  0  0  0  0
 11 10  1  0  0  0  0
 17 16  2  0  0  0  0
 18 11  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  2  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  2  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 25 24  2  0  0  0  0
 17 20  1  0  0  0  0
 25 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 19 29  1  0  0  0  0
  5 29  1  1  0  0  0
  1 30  1  1  0  0  0
 30 31  1  0  0  0  0
 24 32  1  0  0  0  0
 26 33  1  0  0  0  0
M  CHG  1  16   1
M  END
> <DATABASE_ID>
PHUB001274

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O)C=C(C=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O11/c1-30-14-3-2-9(4-13(14)26)21-16(7-11-12(25)5-10(24)6-15(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18-,19+,20-,22-/m0/s1

> <INCHI_KEY>
CNTWHHYMFNSRNJ-OTVISBKVSA-O

> <FORMULA>
C22H23O11

> <MOLECULAR_WEIGHT>
463.414

> <EXACT_MASS>
463.123487981

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.11656206160873728

> <JCHEM_AVERAGE_POLARIZABILITY>
45.00611341013935

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
0.41869999999999963

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.5846623608528665

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.399039990648554

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923799280262

> <JCHEM_POLAR_SURFACE_AREA>
182.43999999999997

> <JCHEM_REFRACTIVITY>
120.7398

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$