Mrv0541 02241220392D          

 35 38  0  0  0  0            999 V2000
   -8.2795    4.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9939    4.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9939    3.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2795    3.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5650    3.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5650    4.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8505    4.6848    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -6.8505    3.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1361    3.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1361    4.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4216    4.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7071    5.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4216    5.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7071    4.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9927    4.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9927    5.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7084    4.6848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2795    2.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2782    4.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2782    5.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7071    6.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9927    7.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637    4.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1361    1.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1361    0.9724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4217    0.5598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7072    0.9722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7072    1.7973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4216    2.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4216    3.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9927    2.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928    0.5597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4217   -0.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8506    0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8507   -0.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  9 30  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  2  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 28 31  1  1  0  0  0
 27 32  1  6  0  0  0
 26 33  1  6  0  0  0
 25 34  1  6  0  0  0
 34 35  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
FDB007424

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O10/c1-4-12-5-13(6-17(32-3)11(12)2)24-19(9-15-16(28)7-14(27)8-18(15)33-24)34-25-23(31)22(30)21(29)20(10-26)35-25/h4-9,20-23,25-26,29-31H,1,10H2,2-3H3,(H-,27,28)/p+1/t20-,21+,22+,23-,25-/m0/s1

> <INCHI_KEY>
ALKNIMHUPXLKRN-GCSUUFGQSA-O

> <FORMULA>
C25H27O10

> <MOLECULAR_WEIGHT>
487.4759

> <EXACT_MASS>
487.160422084

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
49.199737364881415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3-ethenyl-5-methoxy-4-methylphenyl)-5,7-dihydroxy-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.066799999999999

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.5977923910380385

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.39908513675385

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923799280262

> <JCHEM_POLAR_SURFACE_AREA>
162.21

> <JCHEM_REFRACTIVITY>
133.48639999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-ethenyl-5-methoxy-4-methylphenyl)-5,7-dihydroxy-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB007424

> <GENERIC_NAME>
Malvidin 3-alpha-L-galactoside

$$$$