Malvidin 3-O-galactoside
  Mrv2104 06072104312D          

 35 38  0  0  1  0            999 V2000
    3.7861    3.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006    3.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006    2.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150    2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150    1.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006    0.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861    1.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716    0.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571    1.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861    2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716    2.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295    0.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6440    1.2493    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    7.3584    0.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0729    1.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7874    0.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5018    1.2493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7874    0.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0729   -0.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0729   -1.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3584    0.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6440   -0.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295    0.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150   -0.4007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150   -1.2257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5006   -1.6382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006   -2.4632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7861   -2.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716   -2.4632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150   -2.8757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2150   -3.7007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295   -2.4632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6440   -2.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295   -1.6382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6440   -1.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  6  0  0  0
M  CHG  1  13   1
M  END
> <DATABASE_ID>
PHUB001632

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19+,20+,21-,23-/m1/s1

> <INCHI_KEY>
PXUQTDZNOHRWLI-XSEKTIEYSA-O

> <FORMULA>
C23H25O12

> <MOLECULAR_WEIGHT>
493.44

> <EXACT_MASS>
493.134052665

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.2904256608412339

> <JCHEM_AVERAGE_POLARIZABILITY>
47.94873984493222

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
0.16599999999999837

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.421262411832433

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3829279988198975

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923799280262

> <JCHEM_POLAR_SURFACE_AREA>
191.67

> <JCHEM_REFRACTIVITY>
127.20299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.70e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$