Cyanidin 3-arabinoside
  Mrv2104 06072104232D          

 30 33  0  0  1  0            999 V2000
   11.2562   -6.2562    0.0000 C   0  0  0  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  1  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  2  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
   11.2713   -4.5211    0.0000 O   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
 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
 24 30  1  0  0  0  0
  4  8  1  6  0  0  0
  6  9  1  1  0  0  0
  5 29  1  1  0  0  0
  2  7  1  6  0  0  0
M  CHG  1  16   1
M  END
> <DATABASE_ID>
PHUB000499

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O10/c21-9-4-12(23)10-6-16(30-20-18(27)17(26)14(25)7-28-20)19(29-15(10)5-9)8-1-2-11(22)13(24)3-8/h1-6,14,17-18,20,25-27H,7H2,(H3-,21,22,23,24)/p+1/t14-,17-,18+,20+/m0/s1

> <INCHI_KEY>
KUCVMQMKRICXJC-FEUVXWNVSA-O

> <FORMULA>
C20H19O10

> <MOLECULAR_WEIGHT>
419.361

> <EXACT_MASS>
419.097273232

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.2486405407981993

> <JCHEM_AVERAGE_POLARIZABILITY>
39.995557006783805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
1.0594999999999994

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.4579651225779635

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.388332879836749

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265985690834403

> <JCHEM_POLAR_SURFACE_AREA>
173.20999999999998

> <JCHEM_REFRACTIVITY>
110.295

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.56e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$