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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:10 UTC

Update Date

2022-03-07 02:53:19 UTC

HMDB ID

HMDB0032322

Secondary Accession Numbers

HMDB32322

Metabolite Identification

Common Name

Leucopelargonidin

Description

Leucopelargonidin (CAS: 520-17-2) is a colourless chemical compound belonging to the family of leucoanthocyanidins. Leucoanthocyanidins are flavonoids consisting of a flavan (3,4-dihydro-2-phenyl-2H-1-benzopyran) moiety that carries two hydroxy groups at the C3- and C4-positions. Leucopelargonidin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Leucopelargonidin can be found in a number of food items such as narrowleaf cattail, pepper (C. pubescens), macadamia nut (M. tetraphylla), and abiyuch, which makes leucopelargonidin a potential biomarker for the consumption of these food products (FooDB). Leucopelargonidin can also be found in Albizia lebbeck (East Indian walnut), in the fruit of Anacardium occidentale (cashew), in the fruit of Areca catechu (Areca nut), in the fruit of Hydnocarpus wightiana (Hindi Chaulmoogra), in the rhizome of Rumex hymenosepalus (Arizona dock), in Zea Mays (corn), and in Ziziphus jujuba (Chinese date) (Wikipedia ).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0032322
     RDKit          3D
Leucopelargonidin
 35 37  0  0  0  0  0  0  0  0999 V2000
   -6.0782   -0.6867   -0.6212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7329   -0.4045   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2666    0.8882   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9051    1.1378   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078    0.1411   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802    0.3011    0.2143 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1282   -0.6179   -0.6323 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4885   -0.7358   -0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1997   -1.8926   -0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5577   -2.0113   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2212   -3.1893   -0.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210   -0.8896    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5362    0.2819    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2336    1.3926    0.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551    0.3657    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4738    1.6483    0.3124 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7464    1.9721    1.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005    1.6502    0.0399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6479    2.5705    0.8981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047   -1.1621   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275   -1.4197   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3892   -1.6472   -0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9754    1.6841   -0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773    2.1607   -0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002    0.0140    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410   -2.7425   -1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030   -3.9852   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3066   -0.9242    0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2242    1.3767    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9725    2.4736   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627    1.1711    2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644    2.0543   -0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717    3.4750    0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485   -2.0114    0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1935   -2.4391   -0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  2  0
 21  2  1  0
 18  6  1  0
 15  8  1  0
  1 22  1  0
  3 23  1  0
  4 24  1  0
  6 25  1  1
  9 26  1  0
 11 27  1  0
 12 28  1  0
 14 29  1  0
 16 30  1  6
 17 31  1  0
 18 32  1  6
 19 33  1  0
 20 34  1  0
 21 35  1  0
M  END


  Mrv1652306222023492D          

 24 26  0  0  1  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  7  1  6  0  0  0
 15 14  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 13 19  1  1  0  0  0
 14 20  1  1  0  0  0
 21 11  1  0  0  0  0
 21 15  1  0  0  0  0
 13 22  1  6  0  0  0
 14 23  1  6  0  0  0
 15 24  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0032322

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(O)C2=C(O)C=C(O)C=C2O[C@]([H])(C2=CC=C(O)C=C2)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,13-20H/t13-,14-,15+/m0/s1

> <INCHI_KEY>
FSVMLWOLZHGCQX-SOUVJXGZSA-N

> <FORMULA>
C15H14O6

> <MOLECULAR_WEIGHT>
290.2681

> <EXACT_MASS>
290.07903818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
28.686175832384908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,4S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
1.1796761899999997

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.676464251917093

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.076158826450078

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6966911644664213

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
73.22630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cis-3,4-leucopelargonidin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032322
     RDKit          3D
Leucopelargonidin
 35 37  0  0  0  0  0  0  0  0999 V2000
   -6.0782   -0.6867   -0.6212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7329   -0.4045   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2666    0.8882   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9051    1.1378   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078    0.1411   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802    0.3011    0.2143 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1282   -0.6179   -0.6323 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4885   -0.7358   -0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1997   -1.8926   -0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5577   -2.0113   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2212   -3.1893   -0.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210   -0.8896    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5362    0.2819    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2336    1.3926    0.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551    0.3657    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4738    1.6483    0.3124 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7464    1.9721    1.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005    1.6502    0.0399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6479    2.5705    0.8981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047   -1.1621   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275   -1.4197   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3892   -1.6472   -0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9754    1.6841   -0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773    2.1607   -0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002    0.0140    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410   -2.7425   -1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030   -3.9852   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3066   -0.9242    0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2242    1.3767    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9725    2.4736   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627    1.1711    2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644    2.0543   -0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717    3.4750    0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485   -2.0114    0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1935   -2.4391   -0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  2  0
 21  2  1  0
 18  6  1  0
 15  8  1  0
  1 22  1  0
  3 23  1  0
  4 24  1  0
  6 25  1  1
  9 26  1  0
 11 27  1  0
 12 28  1  0
 14 29  1  0
 16 30  1  6
 17 31  1  0
 18 32  1  6
 19 33  1  0
 20 34  1  0
 21 35  1  0
M  END

HEADER    PROTEIN                                 22-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-20         0                                  
HETATM    1  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   22  H   UNK     0       1.334  -3.850   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       4.001  -3.850   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       5.335  -1.540   0.000  0.00  0.00           H+0
CONECT    1    3    7                                                       
CONECT    2    4    7                                                       
CONECT    3    1    8                                                       
CONECT    4    2    8                                                       
CONECT    5    9   10                                                       
CONECT    6    9   11                                                       
CONECT    7    1    2   15                                                  
CONECT    8    3    4   16                                                  
CONECT    9    5    6   17                                                  
CONECT   10    5   12   18                                                  
CONECT   11    6   12   21                                                  
CONECT   12   10   11   13                                                  
CONECT   13   12   14   19   22                                             
CONECT   14   13   15   20   23                                             
CONECT   15    7   14   21   24                                             
CONECT   16    8                                                            
CONECT   17    9                                                            
CONECT   18   10                                                            
CONECT   19   13                                                            
CONECT   20   14                                                            
CONECT   21   11   15                                                       
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   15                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0032322
HETATM    1  O1  UNL     1      -6.078  -0.687  -0.621  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.733  -0.404  -0.421  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.267   0.888  -0.435  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.905   1.138  -0.229  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.008   0.141  -0.013  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.580   0.301   0.214  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.128  -0.618  -0.632  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.489  -0.736  -0.421  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.200  -1.893  -0.649  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.558  -2.011  -0.438  1.00  0.00           C  
HETATM   11  O3  UNL     1       4.221  -3.189  -0.681  1.00  0.00           O  
HETATM   12  C9  UNL     1       4.221  -0.890   0.030  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.536   0.282   0.267  1.00  0.00           C  
HETATM   14  O4  UNL     1       4.234   1.393   0.738  1.00  0.00           O  
HETATM   15  C11 UNL     1       2.155   0.366   0.041  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.474   1.648   0.312  1.00  0.00           C  
HETATM   17  O5  UNL     1       1.746   1.972   1.654  1.00  0.00           O  
HETATM   18  C13 UNL     1      -0.001   1.650   0.040  1.00  0.00           C  
HETATM   19  O6  UNL     1      -0.648   2.571   0.898  1.00  0.00           O  
HETATM   20  C14 UNL     1      -2.505  -1.162  -0.004  1.00  0.00           C  
HETATM   21  C15 UNL     1      -3.827  -1.420  -0.202  1.00  0.00           C  
HETATM   22  H1  UNL     1      -6.389  -1.647  -0.605  1.00  0.00           H  
HETATM   23  H2  UNL     1      -4.975   1.684  -0.606  1.00  0.00           H  
HETATM   24  H3  UNL     1      -2.577   2.161  -0.251  1.00  0.00           H  
HETATM   25  H4  UNL     1      -0.400   0.014   1.297  1.00  0.00           H  
HETATM   26  H5  UNL     1       1.641  -2.743  -1.013  1.00  0.00           H  
HETATM   27  H6  UNL     1       3.703  -3.985  -1.021  1.00  0.00           H  
HETATM   28  H7  UNL     1       5.307  -0.924   0.217  1.00  0.00           H  
HETATM   29  H8  UNL     1       5.224   1.377   0.914  1.00  0.00           H  
HETATM   30  H9  UNL     1       1.973   2.474  -0.277  1.00  0.00           H  
HETATM   31  H10 UNL     1       1.563   1.171   2.239  1.00  0.00           H  
HETATM   32  H11 UNL     1      -0.164   2.054  -0.985  1.00  0.00           H  
HETATM   33  H12 UNL     1      -0.272   3.475   0.672  1.00  0.00           H  
HETATM   34  H13 UNL     1      -1.848  -2.011   0.162  1.00  0.00           H  
HETATM   35  H14 UNL     1      -4.194  -2.439  -0.191  1.00  0.00           H  
CONECT    1    2   22
CONECT    2    3    3   21
CONECT    3    4   23
CONECT    4    5    5   24
CONECT    5    6   20
CONECT    6    7   18   25
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   26
CONECT   10   11   12   12
CONECT   11   27
CONECT   12   13   28
CONECT   13   14   15   15
CONECT   14   29
CONECT   15   16
CONECT   16   17   18   30
CONECT   17   31
CONECT   18   19   32
CONECT   19   33
CONECT   20   21   21   34
CONECT   21   35
END

HMDB0032322
     RDKit          3D
Leucopelargonidin
 35 37  0  0  0  0  0  0  0  0999 V2000
   -6.0782   -0.6867   -0.6212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7329   -0.4045   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2666    0.8882   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9051    1.1378   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078    0.1411   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802    0.3011    0.2143 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1282   -0.6179   -0.6323 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4885   -0.7358   -0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1997   -1.8926   -0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5577   -2.0113   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2212   -3.1893   -0.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210   -0.8896    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5362    0.2819    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2336    1.3926    0.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551    0.3657    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4738    1.6483    0.3124 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7464    1.9721    1.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005    1.6502    0.0399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6479    2.5705    0.8981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047   -1.1621   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275   -1.4197   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3892   -1.6472   -0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9754    1.6841   -0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773    2.1607   -0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002    0.0140    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410   -2.7425   -1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030   -3.9852   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3066   -0.9242    0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2242    1.3767    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9725    2.4736   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627    1.1711    2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644    2.0543   -0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717    3.4750    0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485   -2.0114    0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1935   -2.4391   -0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  2  0
 21  2  1  0
 18  6  1  0
 15  8  1  0
  1 22  1  0
  3 23  1  0
  4 24  1  0
  6 25  1  1
  9 26  1  0
 11 27  1  0
 12 28  1  0
 14 29  1  0
 16 30  1  6
 17 31  1  0
 18 32  1  6
 19 33  1  0
 20 34  1  0
 21 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+)-Leucopelargonidin	ChEBI
(2R,3S,4S)-3,4-Leucopelargonidin	ChEBI
3,4-cis-Leucopelargonidine	HMDB
(2R,3S,4S)-Leucopelargonidin	HMDB
3,4,4',5,7-Flavanpentol	HMDB
Goratensidin	HMDB
Leucopelargonidine	HMDB
Leucopelargonidol	HMDB
Leucopelargonidin	HMDB

Chemical Formula

C₁₅H₁₄O₆

Average Molecular Weight

290.2681

Monoisotopic Molecular Weight

290.07903818

IUPAC Name

(2R,3S,4S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol

Traditional Name

cis-3,4-leucopelargonidin

CAS Registry Number

98919-66-5

SMILES

O[C@H]1[C@@H](O)C2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C15H14O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,13-20H/t13-,14-,15+/m0/s1

InChI Key

FSVMLWOLZHGCQX-SOUVJXGZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as leucoanthocyanidins. These are flavonoids consisting of a flavan (3,4-dihydro-2-phenyl-2H-1-benzopyran) moiety that carries two hydroxy groups at the C3- and C4-positions.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Leucoanthocyanidins

Alternative Parents

Substituents

Leucoanthocyanidin-skeleton
3-hydroxyflavonoid
4'-hydroxyflavonoid
4-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Chromane
Benzopyran
1-benzopyran
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
1,2-diol
Secondary alcohol
Organoheterocyclic compound
Ether
Polyol
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

leucoanthocyanidin (CHEBI:17343 )
pentahydroxyflavan (CHEBI:17343 )
Flavan 3,4-diols (C03648 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB32322)
Extracellular (HMDB: HMDB32322)

Source

Endogenous

Endogenous (HMDB: HMDB32322)

Plant

Plant (HMDB: HMDB32322)

Exogenous

Food

Food (HMDB: HMDB32322)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Vegetable

Cabbage

Onion-family vegetable

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)

Other fruit

Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)
Jujube (FooDB: FOOD00388)

Drupe

Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)
Common chokecherry (FooDB: FOOD00562)

Nut

Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Brazil nut (FooDB: FOOD00024)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Almond (FooDB: FOOD00148)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)
Walnut (FooDB: FOOD00608)

Cereal and cereal product

Cereal

Cereal product

Pasta (FooDB: FOOD00273)
Bulgur (FooDB: FOOD00741)
Semolina (FooDB: FOOD00745)
Flour (FooDB: FOOD00799)

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

Lupine (FooDB: FOOD00104)
White lupine (FooDB: FOOD00403)

Bean

Green lentil (FooDB: FOOD00970)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Soy sauce (FooDB: FOOD00694)
Miso (FooDB: FOOD00695)
Tofu (FooDB: FOOD00696)
Soy milk (FooDB: FOOD00736)
Soy cream (FooDB: FOOD00784)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.84 g/L	ALOGPS
logP	0.62	ALOGPS
logP	1.18	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	9.08	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	110.38 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	73.23 m³·mol⁻¹	ChemAxon
Polarizability	28.69 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	168.549	31661259
DarkChem	[M-H]-	170.254	31661259
DeepCCS	[M+H]+	171.226	30932474
DeepCCS	[M-H]-	168.868	30932474
DeepCCS	[M-2H]-	203.138	30932474
DeepCCS	[M+Na]+	178.122	30932474
AllCCS	[M+H]+	168.9	32859911
AllCCS	[M+H-H2O]+	165.3	32859911
AllCCS	[M+NH4]+	172.4	32859911
AllCCS	[M+Na]+	173.3	32859911
AllCCS	[M-H]-	167.2	32859911
AllCCS	[M+Na-2H]-	166.8	32859911
AllCCS	[M+HCOO]-	166.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.09 minutes	32390414
Predicted by Siyang on May 30, 2022	9.6831 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.14 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1171.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	210.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	100.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	150.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	73.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	350.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	325.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	472.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	622.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	264.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	993.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	209.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	213.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	482.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	379.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	188.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Leucopelargonidin	O[C@H]1[C@@H](O)C2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(O)C=C1	4398.9	Standard polar	33892256
Leucopelargonidin	O[C@H]1[C@@H](O)C2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(O)C=C1	3056.9	Standard non polar	33892256
Leucopelargonidin	O[C@H]1[C@@H](O)C2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(O)C=C1	3040.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Leucopelargonidin,1TMS,isomer #1	C[Si](C)(C)O[C@H]1[C@@H](O)C2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(O)C=C1	2908.9	Semi standard non polar	33892256
Leucopelargonidin,1TMS,isomer #2	C[Si](C)(C)O[C@H]1C2=C(O)C=C(O)C=C2O[C@H](C2=CC=C(O)C=C2)[C@H]1O	2943.0	Semi standard non polar	33892256
Leucopelargonidin,1TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](O)[C@H](O)[C@@H](C1=CC=C(O)C=C1)O2	2977.2	Semi standard non polar	33892256
Leucopelargonidin,1TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C=C1)[C@@H](O)[C@H]2O	3006.6	Semi standard non polar	33892256
Leucopelargonidin,1TMS,isomer #5	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3[C@H](O)[C@@H]2O)C=C1	2990.7	Semi standard non polar	33892256
Leucopelargonidin,2TMS,isomer #1	C[Si](C)(C)O[C@H]1C2=C(O)C=C(O)C=C2O[C@H](C2=CC=C(O)C=C2)[C@H]1O[Si](C)(C)C	2905.9	Semi standard non polar	33892256
Leucopelargonidin,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3[C@H](O)[C@@H]2O)C=C1	2900.6	Semi standard non polar	33892256
Leucopelargonidin,2TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](C1=CC=C(O)C=C1)O2	2885.7	Semi standard non polar	33892256
Leucopelargonidin,2TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C=C1)[C@@H](O[Si](C)(C)C)[C@H]2O	2837.8	Semi standard non polar	33892256
Leucopelargonidin,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3[C@H](O)[C@@H]2O[Si](C)(C)C)C=C1	2785.3	Semi standard non polar	33892256
Leucopelargonidin,2TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](C1=CC=C(O)C=C1)O2	2900.0	Semi standard non polar	33892256
Leucopelargonidin,2TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C=C1)[C@@H](O)[C@H]2O[Si](C)(C)C	2848.5	Semi standard non polar	33892256
Leucopelargonidin,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3[C@H](O[Si](C)(C)C)[C@@H]2O)C=C1	2804.7	Semi standard non polar	33892256
Leucopelargonidin,2TMS,isomer #8	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@H](O)[C@H](O)[C@@H](C1=CC=C(O)C=C1)O2	2928.0	Semi standard non polar	33892256
Leucopelargonidin,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](O)[C@@H]2O)C=C1	2887.1	Semi standard non polar	33892256
Leucopelargonidin,3TMS,isomer #1	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](C1=CC=C(O)C=C1)O2	2847.9	Semi standard non polar	33892256
Leucopelargonidin,3TMS,isomer #10	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3[C@H](O)[C@@H]2O)C=C1	2840.5	Semi standard non polar	33892256
Leucopelargonidin,3TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C=C1)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C	2746.0	Semi standard non polar	33892256
Leucopelargonidin,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3[C@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C=C1	2714.6	Semi standard non polar	33892256
Leucopelargonidin,3TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](C1=CC=C(O)C=C1)O2	2786.7	Semi standard non polar	33892256
Leucopelargonidin,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](O)[C@@H]2O[Si](C)(C)C)C=C1	2769.1	Semi standard non polar	33892256
Leucopelargonidin,3TMS,isomer #6	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3[C@H](O)[C@@H]2O[Si](C)(C)C)C=C1	2737.2	Semi standard non polar	33892256
Leucopelargonidin,3TMS,isomer #7	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](C1=CC=C(O)C=C1)O2	2788.1	Semi standard non polar	33892256
Leucopelargonidin,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](O[Si](C)(C)C)[C@@H]2O)C=C1	2782.8	Semi standard non polar	33892256
Leucopelargonidin,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3[C@H](O[Si](C)(C)C)[C@@H]2O)C=C1	2768.0	Semi standard non polar	33892256
Leucopelargonidin,4TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](C1=CC=C(O)C=C1)O2	2740.0	Semi standard non polar	33892256
Leucopelargonidin,4TMS,isomer #2	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C=C1	2743.9	Semi standard non polar	33892256
Leucopelargonidin,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3[C@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C=C1	2777.4	Semi standard non polar	33892256
Leucopelargonidin,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3[C@H](O)[C@@H]2O[Si](C)(C)C)C=C1	2786.4	Semi standard non polar	33892256
Leucopelargonidin,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3[C@H](O[Si](C)(C)C)[C@@H]2O)C=C1	2813.4	Semi standard non polar	33892256
Leucopelargonidin,5TMS,isomer #1	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3[C@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C=C1	2826.8	Semi standard non polar	33892256
Leucopelargonidin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)C2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(O)C=C1	3216.5	Semi standard non polar	33892256
Leucopelargonidin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C2=C(O)C=C(O)C=C2O[C@H](C2=CC=C(O)C=C2)[C@H]1O	3217.8	Semi standard non polar	33892256
Leucopelargonidin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](O)[C@H](O)[C@@H](C1=CC=C(O)C=C1)O2	3261.0	Semi standard non polar	33892256
Leucopelargonidin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C=C1)[C@@H](O)[C@H]2O	3280.1	Semi standard non polar	33892256
Leucopelargonidin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3[C@H](O)[C@@H]2O)C=C1	3267.2	Semi standard non polar	33892256
Leucopelargonidin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C2=C(O)C=C(O)C=C2O[C@H](C2=CC=C(O)C=C2)[C@H]1O[Si](C)(C)C(C)(C)C	3327.3	Semi standard non polar	33892256
Leucopelargonidin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3[C@H](O)[C@@H]2O)C=C1	3463.9	Semi standard non polar	33892256
Leucopelargonidin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C1=CC=C(O)C=C1)O2	3421.8	Semi standard non polar	33892256
Leucopelargonidin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C=C1)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O	3352.3	Semi standard non polar	33892256
Leucopelargonidin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3[C@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1	3346.1	Semi standard non polar	33892256
Leucopelargonidin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](C1=CC=C(O)C=C1)O2	3394.0	Semi standard non polar	33892256
Leucopelargonidin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C=C1)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C	3330.6	Semi standard non polar	33892256
Leucopelargonidin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)C=C1	3325.4	Semi standard non polar	33892256
Leucopelargonidin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1)[C@H](O)[C@H](O)[C@@H](C1=CC=C(O)C=C1)O2	3434.8	Semi standard non polar	33892256
Leucopelargonidin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3[C@H](O)[C@@H]2O)C=C1	3441.7	Semi standard non polar	33892256
Leucopelargonidin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C1=CC=C(O)C=C1)O2	3472.2	Semi standard non polar	33892256
Leucopelargonidin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3[C@H](O)[C@@H]2O)C=C1	3651.4	Semi standard non polar	33892256
Leucopelargonidin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C=C1)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C	3423.7	Semi standard non polar	33892256
Leucopelargonidin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1	3391.7	Semi standard non polar	33892256
Leucopelargonidin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C1=CC=C(O)C=C1)O2	3508.6	Semi standard non polar	33892256
Leucopelargonidin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3[C@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1	3529.9	Semi standard non polar	33892256
Leucopelargonidin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3[C@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1	3528.1	Semi standard non polar	33892256
Leucopelargonidin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](C1=CC=C(O)C=C1)O2	3498.1	Semi standard non polar	33892256
Leucopelargonidin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)C=C1	3505.8	Semi standard non polar	33892256
Leucopelargonidin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)C=C1	3533.0	Semi standard non polar	33892256
Leucopelargonidin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C1=CC=C(O)C=C1)O2	3612.4	Semi standard non polar	33892256
Leucopelargonidin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1	3629.1	Semi standard non polar	33892256
Leucopelargonidin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1	3653.8	Semi standard non polar	33892256
Leucopelargonidin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3[C@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1	3742.2	Semi standard non polar	33892256
Leucopelargonidin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)C=C1	3723.2	Semi standard non polar	33892256
Leucopelargonidin,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1	3851.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Leucopelargonidin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0970000000-3e60660dfaca3137796c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leucopelargonidin GC-MS (5 TMS) - 70eV, Positive	splash10-000i-2100069000-3ce0116528533bd0d171	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leucopelargonidin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucopelargonidin 10V, Positive-QTOF	splash10-0006-0190000000-8b627d02db62b9f1f86c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucopelargonidin 20V, Positive-QTOF	splash10-0abc-0950000000-2b74806e03f640f7e796	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucopelargonidin 40V, Positive-QTOF	splash10-05g0-4900000000-59f4d5454c4db4612e0c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucopelargonidin 10V, Negative-QTOF	splash10-000i-0290000000-6d8231aab24727e61b96	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucopelargonidin 20V, Negative-QTOF	splash10-0079-1970000000-922a65848e2bfc3f1481	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucopelargonidin 40V, Negative-QTOF	splash10-0a6u-5910000000-09cf6f8f89aea7db38a8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucopelargonidin 10V, Negative-QTOF	splash10-000i-0090000000-2d980c515d025d58a6fa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucopelargonidin 20V, Negative-QTOF	splash10-004i-0920000000-c778de7956c2638ac4b9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucopelargonidin 40V, Negative-QTOF	splash10-0fvu-3910000000-a7264b9a10375865f13c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucopelargonidin 10V, Positive-QTOF	splash10-0006-0090000000-4a887fee01b47595208a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucopelargonidin 20V, Positive-QTOF	splash10-052r-0910000000-788fd5f61f426f40a462	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucopelargonidin 40V, Positive-QTOF	splash10-0a4i-3900000000-181b5d47afc5e25b536c	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

LEUCOPELARGONIDIN-CMPD

BiGG ID

Not Available

Wikipedia Link

Leucopelargonidin

METLIN ID

Not Available

PubChem Compound

440073

PDB ID

Not Available

ChEBI ID

17343

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Leucopelargonidin (HMDB0032322)

MOL for HMDB0032322 (Leucopelargonidin)

3D MOL for HMDB0032322 (Leucopelargonidin)

3D SDF for HMDB0032322 (Leucopelargonidin)

3D-SDF for HMDB0032322 (Leucopelargonidin)

PDB for HMDB0032322 (Leucopelargonidin)

3D PDB for HMDB0032322 (Leucopelargonidin)

SMILES for HMDB0032322 (Leucopelargonidin)

INCHI for HMDB0032322 (Leucopelargonidin)

Structure for HMDB0032322 (Leucopelargonidin)

3D Structure for HMDB0032322 (Leucopelargonidin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra