Cyanidin 3-diglucoside
  Mrv2104 06072104232D          

 43 47  0  0  1  0            999 V2000
   14.1082   -6.7468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1082   -7.5718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3937   -6.3343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3937   -7.9843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6793   -6.7468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6793   -7.5718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8227   -7.9843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3937   -8.8093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9648   -7.9843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8365   -5.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8365   -5.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1220   -4.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1220   -6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4075   -5.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4075   -5.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5509   -4.5989    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   11.2654   -5.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5509   -6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2653   -5.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799   -4.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799   -3.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6944   -5.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6945   -3.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4089   -4.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4089   -3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1234   -3.3617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1220   -7.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6930   -4.5988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9805   -6.2350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9648   -8.8093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6793   -9.2218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6793  -10.0468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9648  -10.4593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2503   -9.2218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2503  -10.0468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5359   -8.8093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5359  -10.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9647  -11.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3938  -10.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1082  -10.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8227   -6.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5372   -6.7468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1233   -5.0116    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
  2  7  1  6  0  0  0
  4  8  1  1  0  0  0
  6  9  1  6  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
  5 29  1  1  0  0  0
 30  9  1  1  0  0  0
 32 31  1  0  0  0  0
 30 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 30  1  0  0  0  0
 35 33  1  0  0  0  0
 35 34  1  0  0  0  0
 34 36  1  6  0  0  0
 35 37  1  1  0  0  0
 33 38  1  6  0  0  0
 32 39  1  1  0  0  0
 39 40  1  0  0  0  0
  1 41  1  1  0  0  0
 41 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  CHG  1  16   1
M  END
> <DATABASE_ID>
PHUB000500

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@@H]1O[C@H](O[C@@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C=C3)O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O16/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33)/p+1/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27-/m0/s1

> <INCHI_KEY>
SXYMMDGPXYVCER-YWXHFWPTSA-O

> <FORMULA>
C27H31O16

> <MOLECULAR_WEIGHT>
611.528

> <EXACT_MASS>
611.160661338

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.24865895843556562

> <JCHEM_AVERAGE_POLARIZABILITY>
58.13886997801959

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
-1.7297000000000002

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.457956931938197

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.388326655813534

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64869226480195

> <JCHEM_POLAR_SURFACE_AREA>
272.5899999999999

> <JCHEM_REFRACTIVITY>
148.6708

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$