Cyanidin 3-O-rutinoside
  Mrv2104 06072104232D          

 42 46  0  0  1  0            999 V2000
    5.8706   -0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1561   -2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272   -2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5851   -2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0140   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5851    0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0140    0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1561   -3.9972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272   -4.8222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981   -3.9972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1561    2.6029    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.7136    0.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437    2.6229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7286    3.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8706   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5851   -1.5222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2996   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416   -3.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416   -2.7597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7272   -3.9972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0127   -3.5847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5851    0.1279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1561   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127   -2.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981   -2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8706    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8706    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1561    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5851    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7041    0.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7041    2.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5851    3.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    1.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    2.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996    3.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0140    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0140    3.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7285    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 23  1  0  0  0  0
 20  2  1  6  0  0  0
  2 24  1  0  0  0  0
  3 20  1  0  0  0  0
  3 25  1  0  0  0  0
 16  4  1  1  0  0  0
  5 17  1  0  0  0  0
 23  6  1  6  0  0  0
  6 27  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
 21  9  1  6  0  0  0
 22 10  1  6  0  0  0
 11 28  2  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 38  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 31 35  2  0  0  0  0
 31 36  1  0  0  0  0
 32 34  2  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  2  0  0  0  0
 37 38  2  0  0  0  0
 39 41  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
M  CHG  1  11   1
M  END
> <DATABASE_ID>
PHUB000504

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1O[C@H](OCC2O[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)C(O)C(O)[C@H]2O)C(O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9?,18?,19-,20+,21-,22?,23?,24?,26+,27+/m1/s1

> <INCHI_KEY>
USNPULRDBDVJAO-NNWGXVDZSA-O

> <FORMULA>
C27H31O15

> <MOLECULAR_WEIGHT>
595.529

> <EXACT_MASS>
595.165746718

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.2486734149407419

> <JCHEM_AVERAGE_POLARIZABILITY>
57.93361624341046

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
-0.6440999999999995

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.45795612603222

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3883291566430795

> <JCHEM_PKA_STRONGEST_BASIC>
-3.676496932449043

> <JCHEM_POLAR_SURFACE_AREA>
252.35999999999996

> <JCHEM_REFRACTIVITY>
147.12709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.95e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$