Delphinidin 3-O-xyloside
  Mrv2104 06072104312D          

 31 34  0  0  1  0            999 V2000
   -0.4126   -3.7447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8976   -4.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5620   -5.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675   -2.9600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0001    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.1435   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2871    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -1.2373    0.0000 C   0  0  0  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
   -0.0001    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    1.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    2.0628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6673   -2.9600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4521   -2.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124   -3.7447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8973   -4.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 19 27  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
  1 30  1  0  0  0  0
 30 31  1  6  0  0  0
M  CHG  1   9   1
M  END
> <DATABASE_ID>
PHUB001624

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@H]1O[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O11/c21-6-15-17(27)18(28)20(31-15)30-14-5-9-10(23)3-8(22)4-13(9)29-19(14)7-1-11(24)16(26)12(25)2-7/h1-5,15,17-18,20-21,27-28H,6H2,(H4-,22,23,24,25,26)/p+1/t15-,17-,18-,20-/m1/s1

> <INCHI_KEY>
WIEYMFHXYNRELM-DLVXIWMQSA-O

> <FORMULA>
C20H19O11

> <MOLECULAR_WEIGHT>
435.36

> <EXACT_MASS>
435.092187852

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.45579391407085823

> <JCHEM_AVERAGE_POLARIZABILITY>
41.25761495084673

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
0.7750999999999988

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.293533114798032

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.36660985430888

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811524252368704

> <JCHEM_POLAR_SURFACE_AREA>
193.43999999999997

> <JCHEM_REFRACTIVITY>
112.2759

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$