Mrv0541 05061305252D          

 35 38  0  0  0  0            999 V2000
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  2  0  0  0  0
 11 10  2  0  0  0  0
 13  5  1  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
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 15 11  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  2  0  0  0  0
 17 10  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  2  0  0  0  0
 19 14  1  0  0  0  0
 20 19  1  0  0  0  0
 21 12  1  0  0  0  0
 21 20  1  0  0  0  0
 22  9  1  0  0  0  0
 23  3  1  0  0  0  0
 24  6  1  0  0  0  0
 25 13  2  0  0  0  0
 26 14  1  0  0  0  0
 27 15  2  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  0  0  0  0
 30 18  1  0  0  0  0
 31 19  1  0  0  0  0
 32 20  1  0  0  0  0
 33 22  2  0  0  0  0
 34 22  1  0  0  0  0
 35  7  1  0  0  0  0
 35 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4852

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=C2C(=O)C3=C(C(O)=C(O)C(C4OC(CO)C(O)C(O)C4O)=C3O)C(=O)C2=CC(O)=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)

> <INCHI_KEY>
DGQLVPJVXFOQEV-UHFFFAOYSA-N

> <FORMULA>
C22H20O13

> <MOLECULAR_WEIGHT>
492.3864

> <EXACT_MASS>
492.090390726

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
46.53657631314245

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracene-2-carboxylic acid

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
1.0681281803333333

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.221596256951542

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2163415635527657

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6447309069604774

> <JCHEM_POLAR_SURFACE_AREA>
242.50999999999996

> <JCHEM_REFRACTIVITY>
114.49029999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carmine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4852

> <NAME>
Carmine red

> <CAS>
1260-17-9

> <SYNONYMS>
7-Glucopyranosyl-3,4,5,8-tetrahydroxy-1-methylanthraquinone-2-carboxylic acid; C. I. 75470; Carminic acid; CI Natural Red 4; Coccus cacti extract; Cochineal; Cochineal extract; E120; FEMA 2330; Natural red 4; San-Ei Gen San Red 1; Sanred 1; Sun Red 1; Sun Red No. 1

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Metabolite; Household Toxin; Synthetic Compound; Food Additive

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