Mrv1652309042000412D          

 31 34  0  0  0  0            999 V2000
10001.090210000.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6605 9999.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.5226 9997.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6584 9997.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2325 9999.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.2398 9998.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0902 9996.8720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.800110001.8398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.239810003.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.232510001.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.517910001.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.517910000.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.232410000.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.375310001.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.660910001.8334    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
 9998.946310001.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.946310000.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.660810000.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.375310000.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.521910002.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.807510003.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.092910002.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.092910001.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.807410001.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.521910001.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0909 9999.3509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3764 9998.9384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3764 9998.1133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.0909 9997.7009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.8054 9998.1133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.8054 9998.9384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  1  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
 13  5  1  0  0  0  0
 11  8  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  1 19  1  0  0  0  0
 16 10  2  0  0  0  0
 13 17  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 14 23  1  0  0  0  0
 20  9  1  0  0  0  0
 26 27  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
 26 31  1  0  0  0  0
 30 31  1  0  0  0  0
 26  1  1  6  0  0  0
 27  2  1  1  0  0  0
 30  3  1  6  0  0  0
 28  4  1  6  0  0  0
 29  7  1  1  0  0  0
M  CHG  1  15   1
M  END
> <DATABASE_ID>
CDB005076

> <DATABASE_NAME>
CDB

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m1/s1

> <INCHI_KEY>
ABVCUBUIXWJYSE-GQUPQBGVSA-O

> <FORMULA>
C21H21O10

> <MOLECULAR_WEIGHT>
433.388

> <EXACT_MASS>
433.112923296

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.06058810102607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
0.6713999999999993

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.535853438807095

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.396818378835825

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923799280262

> <JCHEM_POLAR_SURFACE_AREA>
173.21

> <JCHEM_REFRACTIVITY>
114.27659999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.61e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005076

> <GENERIC_NAME>
Pelargonidin 3-glucoside

$$$$