Cyanidin 3-(feruloyl)glucoside-5-glucoside
  Mrv2104 06072104232D          

 56 61  0  0  1  0            999 V2000
    4.5798   -7.3638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5798   -8.1888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8652   -6.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8652   -8.6013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1508   -7.3638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1508   -8.1888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2943   -8.6014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8652   -9.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363   -8.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364   -6.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7218   -7.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0296   -4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0296   -5.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3150   -4.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3150   -6.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6006   -4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6006   -5.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7440   -4.4598    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    7.4585   -4.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7440   -6.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4584   -5.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1730   -4.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1730   -3.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8875   -4.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8876   -3.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6019   -4.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6020   -3.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3165   -3.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3150   -6.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8861   -4.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1736   -6.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1736   -6.9208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8881   -7.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8881   -8.1583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1736   -8.5708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4591   -7.3333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4591   -8.1583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7447   -6.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7447   -8.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1735   -9.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6026   -8.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3170   -8.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0509   -8.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7653   -8.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4798   -8.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1942   -8.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9087   -8.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6232   -7.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6232   -8.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9087   -6.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1942   -7.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3377   -6.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9087   -6.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6232   -5.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0509   -9.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3164   -4.8725    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
  5 10  1  1  0  0  0
 10 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 12  1  0  0  0  0
 13 12  1  0  0  0  0
 19 18  2  0  0  0  0
 20 13  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
 23 22  1  0  0  0  0
 24 22  2  0  0  0  0
 25 23  2  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  2  0  0  0  0
 19 22  1  0  0  0  0
 27 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 21 31  1  0  0  0  0
  1 29  1  1  0  0  0
 34 33  1  0  0  0  0
 32 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 32  1  0  0  0  0
 37 35  1  0  0  0  0
 37 36  1  0  0  0  0
 36 38  1  6  0  0  0
 37 39  1  1  0  0  0
 35 40  1  6  0  0  0
 34 41  1  1  0  0  0
 41 42  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 49 48  1  0  0  0  0
 50 48  2  0  0  0  0
 47 49  2  0  0  0  0
 51 50  1  0  0  0  0
 46 47  1  0  0  0  0
 46 51  2  0  0  0  0
 48 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 43 55  2  0  0  0  0
 42 43  1  0  0  0  0
 26 56  1  0  0  0  0
 32 31  1  1  0  0  0
M  CHG  1  18   1
M  END
> <DATABASE_ID>
PHUB000491

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OC[C@@H]2O[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)[C@@H](O)[C@H](O)[C@H]2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H38O19/c1-50-24-8-15(2-5-20(24)41)3-7-28(43)51-14-27-30(45)32(47)34(49)37(56-27)54-25-12-18-22(52-35(25)16-4-6-19(40)21(42)9-16)10-17(39)11-23(18)53-36-33(48)31(46)29(44)26(13-38)55-36/h2-12,26-27,29-34,36-38,44-49H,13-14H2,1H3,(H3-,39,40,41,42,43)/p+1/t26-,27+,29-,30+,31+,32-,33-,34+,36-,37+/m1/s1

> <INCHI_KEY>
NDRLBVWGLKJENX-HCGPPBGESA-O

> <FORMULA>
C37H39O19

> <MOLECULAR_WEIGHT>
787.699

> <EXACT_MASS>
787.208005456

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.21268914465550282

> <JCHEM_AVERAGE_POLARIZABILITY>
77.17202280841964

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
0.8846999999999985

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.986047574495399

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.647932115887678

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678946886908562

> <JCHEM_POLAR_SURFACE_AREA>
308.11999999999995

> <JCHEM_REFRACTIVITY>
196.41370000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.35e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$