Mrv0541 02241220442D          

 31 34  0  0  0  0            999 V2000
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   -2.3868   -0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723   -1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013   -1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723    0.3719    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -3.1013    0.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579   -0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8158   -0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579   -0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8158   -0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434    0.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5302    0.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711   -0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1855    0.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711    1.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2447   -2.5156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2447   -3.3406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5302   -3.7531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.8158   -2.5156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1013   -3.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5302   -4.5781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 16 17  1  0  0  0  0
  4 20  1  0  0  0  0
 26 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  6  0  0  0
 24 28  1  1  0  0  0
 23 29  1  6  0  0  0
 22 30  1  1  0  0  0
 30 31  1  0  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_ID>
CHEM022872

> <DATABASE_NAME>
chemdb

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC(O)=CC3=[O+]C(=CC=C23)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c22-8-17-18(26)19(27)20(28)21(31-17)30-16-7-10(23)6-15-11(16)2-4-14(29-15)9-1-3-12(24)13(25)5-9/h1-7,17-22,26-28H,8H2,(H2-,23,24,25)/p+1/t17-,18-,19+,20-,21-/m1/s1

> <INCHI_KEY>
RXQNESSHTIRLBK-YMQHIKHWSA-O

> <FORMULA>
C21H21O10

> <MOLECULAR_WEIGHT>
433.3854

> <EXACT_MASS>
433.113471892

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
42.79730206962095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
0.6713999999999993

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.141740835091433

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.830158159903804

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923463387162

> <JCHEM_POLAR_SURFACE_AREA>
173.21

> <JCHEM_REFRACTIVITY>
114.27659999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

> <NAME>
Luteolinidin 3-glucoside

$$$$