Cyanidin 3-diglucoside-5-glucoside
  Mrv2104 06072104232D          

 54 59  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
    6.9764   -7.5616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9764   -8.3866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6909   -7.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6909   -8.7991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4053   -7.5027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4053   -8.3866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2619   -8.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6909   -9.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1198   -8.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -7.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5474   -7.5616    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
 45 44  1  0  0  0  0
 46 44  1  0  0  0  0
 47 45  1  0  0  0  0
 48 46  1  0  0  0  0
 49 47  1  0  0  0  0
 49 48  1  0  0  0  0
 53 54  1  0  0  0  0
 48 27  1  1  0  0  0
 44 53  1  1  0  0  0
 47 51  1  1  0  0  0
 49 52  1  6  0  0  0
 45 50  1  6  0  0  0
M  CHG  1  16   1
M  END
> <DATABASE_ID>
PHUB000501

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@@H]1O[C@H](O[C@@H]2[C@@H](OC3=CC4=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)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/C33H40O21/c34-7-18-21(40)24(43)27(46)31(51-18)49-16-5-11(37)4-15-12(16)6-17(29(48-15)10-1-2-13(38)14(39)3-10)50-33-30(26(45)23(42)20(9-36)53-33)54-32-28(47)25(44)22(41)19(8-35)52-32/h1-6,18-28,30-36,40-47H,7-9H2,(H2-,37,38,39)/p+1/t18-,19+,20+,21-,22+,23+,24+,25-,26-,27-,28+,30+,31-,32-,33+/m1/s1

> <INCHI_KEY>
LOXRHOFBKUTJEZ-KVGMNMRRSA-O

> <FORMULA>
C33H41O21

> <MOLECULAR_WEIGHT>
773.669

> <EXACT_MASS>
773.21348476

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.2152749928060249

> <JCHEM_AVERAGE_POLARIZABILITY>
73.0416140741236

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

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

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-4.393000000000003

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.991514863501256

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.648190543120489

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786228441183995

> <JCHEM_POLAR_SURFACE_AREA>
351.74000000000007

> <JCHEM_REFRACTIVITY>
180.81520000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.81e+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)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$