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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 15:12:30 UTC

Update Date

2022-03-07 02:49:17 UTC

HMDB ID

HMDB0003074

Secondary Accession Numbers

HMDB0130399
HMDB03074

Metabolite Identification

Common Name

Delphinidin

Description

Delphinidin, also known as delphinidin chloride (CAS: 528-53-0), belongs to the class of organic compounds known as 7-hydroxyflavonoids. These are flavonoids that bear one hydroxyl group at the C-7 position of the flavonoid skeleton. Thus, delphinidin is considered to be a flavonoid lipid molecule. Delphinidin is found, on average, in the highest concentration within a few different foods, such as bilberries, cowpea, and blackcurrants, and in a lower concentration in common beans, common pea, and wheats. Delphinidin has also been detected, but not quantified in, several different foods, such as Brussel sprouts, fruits, horseradish tree, pepper (C. pubescens), and macadamia nuts. This could make delphinidin a potential biomarker for the consumption of these foods. Delphinidin is an anthocyanin and a primary plant pigment. Delphinidin gives blue hues to flowers like violas and delphiniums. It also gives the blue-red colour of the grape that produces Cabernet Sauvignon, and can be found in cranberries (Wikipedia ). BioTransformer predicts that delphinidin is a product of 5,7-dihydroxy-3-{oxy}-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium metabolism via a glycoside-hydrolysis reaction occurring in human gut microbiota and catalyzed by an EC.3.2.1.X enzyme (PMID: 30612223 ).

Structure

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

HMDB0003074
     RDKit          3D
Delphinidin
 33 35  0  0  0  0  0  0  0  0999 V2000
   -5.1294    2.2948    0.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2751    1.2515    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8323    0.0428   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9655   -1.0136   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4923   -2.2231   -0.7257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5894   -0.8326   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7082   -1.8379   -0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3347   -1.5793   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792   -2.6217   -0.8902 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400   -0.3530   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587   -0.0153   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6041   -0.8497   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399   -0.4514   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9426   -1.3582   -0.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2492    0.8223    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5457    1.3013    0.2497 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1986    1.6863    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4661    2.9953    0.7799 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861    1.2890    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7714    0.5712    0.0853 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.0551    0.3968    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9190    1.4570    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8098    3.2121    0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9126   -0.1011   -0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0197   -3.0586   -0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0662   -2.8250   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903   -3.5367   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132   -1.8486   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9123   -1.1822   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3421    0.7119    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4281    3.2831    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632    1.9641    0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4789    2.4084    0.6554 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 10 20  2  0
 20 21  1  0
 21 22  2  0
 22  2  1  0
 21  6  1  0
 19 11  1  0
  1 23  1  0
  3 24  1  0
  5 25  1  0
  7 26  1  0
  9 27  1  0
 12 28  1  0
 14 29  1  0
 16 30  1  0
 18 31  1  0
 19 32  1  0
 22 33  1  0
M  CHG  1  20   1
M  END


  Mrv1652309152000132D          

 22 24  0  0  0  0            999 V2000
10001.0894 9998.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2338 9997.7035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.806110002.2564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.2374 9999.7784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.802510000.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.237410001.4303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.233810000.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5193 9999.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5192 9998.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2337 9998.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.661310000.1874    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
 9998.9468 9999.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9468 9998.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6613 9998.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3758 9998.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3758 9999.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.519910001.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.805510001.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.090910001.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.090910000.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.8053 9999.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.519910000.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8  5  1  0  0  0  0
 12 13  1  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
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
  1 15  1  0  0  0  0
 12  7  2  0  0  0  0
 10 13  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 16 20  1  0  0  0  0
 18  3  1  0  0  0  0
 22  4  1  0  0  0  0
 17  6  1  0  0  0  0
M  CHG  1  11   1
M  END
> <DATABASE_ID>
HMDB0003074

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(O)=C2C=C(O)C(=[O+]C2=C1)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p+1

> <INCHI_KEY>
JKHRCGUTYDNCLE-UHFFFAOYSA-O

> <FORMULA>
C15H11O7

> <MOLECULAR_WEIGHT>
303.2436

> <EXACT_MASS>
303.050477706

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
29.025667879318775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.7659

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.774949095281735

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.98281104030415

> <JCHEM_PKA_STRONGEST_BASIC>
-5.871441762515588

> <JCHEM_POLAR_SURFACE_AREA>
134.52

> <JCHEM_REFRACTIVITY>
86.09399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003074
     RDKit          3D
Delphinidin
 33 35  0  0  0  0  0  0  0  0999 V2000
   -5.1294    2.2948    0.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2751    1.2515    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8323    0.0428   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9655   -1.0136   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4923   -2.2231   -0.7257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5894   -0.8326   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7082   -1.8379   -0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3347   -1.5793   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792   -2.6217   -0.8902 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400   -0.3530   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587   -0.0153   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6041   -0.8497   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399   -0.4514   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9426   -1.3582   -0.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2492    0.8223    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5457    1.3013    0.2497 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1986    1.6863    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4661    2.9953    0.7799 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861    1.2890    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7714    0.5712    0.0853 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.0551    0.3968    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9190    1.4570    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8098    3.2121    0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9126   -0.1011   -0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0197   -3.0586   -0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0662   -2.8250   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903   -3.5367   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132   -1.8486   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9123   -1.1822   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3421    0.7119    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4281    3.2831    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632    1.9641    0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4789    2.4084    0.6554 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 10 20  2  0
 20 21  1  0
 21 22  2  0
 22  2  1  0
 21  6  1  0
 19 11  1  0
  1 23  1  0
  3 24  1  0
  5 25  1  0
  7 26  1  0
  9 27  1  0
 12 28  1  0
 14 29  1  0
 16 30  1  0
 18 31  1  0
 19 32  1  0
 22 33  1  0
M  CHG  1  20   1
M  END

HEADER    PROTEIN                                 15-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-SEP-20         0                                  
HETATM    1  O   UNK     0    8668.7008663.930   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0    8663.3708662.380   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0    8670.0388670.879   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0    8672.7108666.253   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8660.6988667.027   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8672.7108669.337   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8663.3708667.016   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8662.0368666.246   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8662.0368664.706   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8663.3708663.936   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    8666.0348667.016   0.000  0.00  0.00           O+1
HETATM   12  C   UNK     0    8664.7018666.246   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8664.7018664.706   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8666.0348663.936   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8667.3688664.706   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8667.3688666.246   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8671.3708668.567   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8670.0378669.337   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8668.7038668.567   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8668.7038667.027   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8670.0378666.257   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8671.3708667.027   0.000  0.00  0.00           C+0
CONECT    1   15                                                            
CONECT    2   10                                                            
CONECT    3   18                                                            
CONECT    4   22                                                            
CONECT    5    8                                                            
CONECT    6   17                                                            
CONECT    7    8   12                                                       
CONECT    8    7    9    5                                                  
CONECT    9    8   10                                                       
CONECT   10    9    2   13                                                  
CONECT   11   12   16                                                       
CONECT   12   13   11    7                                                  
CONECT   13   12   14   10                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16    1                                                  
CONECT   16   15   11   20                                                  
CONECT   17   18   22    6                                                  
CONECT   18   17   19    3                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   16                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17    4                                                  
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0003074
HETATM    1  O1  UNL     1      -5.129   2.295   0.645  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.275   1.252   0.322  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.832   0.043  -0.038  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.965  -1.014  -0.365  1.00  0.00           C  
HETATM    5  O2  UNL     1      -4.492  -2.223  -0.726  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.589  -0.833  -0.323  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.708  -1.838  -0.634  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.335  -1.579  -0.568  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.479  -2.622  -0.890  1.00  0.00           O  
HETATM   10  C7  UNL     1       0.140  -0.353  -0.202  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.559  -0.015  -0.113  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.604  -0.850  -0.374  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.940  -0.451  -0.265  1.00  0.00           C  
HETATM   14  O4  UNL     1       4.943  -1.358  -0.548  1.00  0.00           O  
HETATM   15  C11 UNL     1       4.249   0.822   0.117  1.00  0.00           C  
HETATM   16  O5  UNL     1       5.546   1.301   0.250  1.00  0.00           O  
HETATM   17  C12 UNL     1       3.199   1.686   0.387  1.00  0.00           C  
HETATM   18  O6  UNL     1       3.466   2.995   0.780  1.00  0.00           O  
HETATM   19  C13 UNL     1       1.886   1.289   0.279  1.00  0.00           C  
HETATM   20  O7  UNL     1      -0.771   0.571   0.085  1.00  0.00           O1+
HETATM   21  C14 UNL     1      -2.055   0.397   0.044  1.00  0.00           C  
HETATM   22  C15 UNL     1      -2.919   1.457   0.372  1.00  0.00           C  
HETATM   23  H1  UNL     1      -4.810   3.212   0.919  1.00  0.00           H  
HETATM   24  H2  UNL     1      -5.913  -0.101  -0.072  1.00  0.00           H  
HETATM   25  H3  UNL     1      -4.020  -3.059  -0.982  1.00  0.00           H  
HETATM   26  H4  UNL     1      -2.066  -2.825  -0.929  1.00  0.00           H  
HETATM   27  H5  UNL     1       0.190  -3.537  -1.164  1.00  0.00           H  
HETATM   28  H6  UNL     1       2.413  -1.849  -0.674  1.00  0.00           H  
HETATM   29  H7  UNL     1       5.912  -1.182  -0.504  1.00  0.00           H  
HETATM   30  H8  UNL     1       6.342   0.712   0.065  1.00  0.00           H  
HETATM   31  H9  UNL     1       4.428   3.283   0.858  1.00  0.00           H  
HETATM   32  H10 UNL     1       1.063   1.964   0.490  1.00  0.00           H  
HETATM   33  H11 UNL     1      -2.479   2.408   0.655  1.00  0.00           H  
CONECT    1    2   23
CONECT    2    3    3   22
CONECT    3    4   24
CONECT    4    5    6    6
CONECT    5   25
CONECT    6    7   21
CONECT    7    8    8   26
CONECT    8    9   10
CONECT    9   27
CONECT   10   11   20   20
CONECT   11   12   12   19
CONECT   12   13   28
CONECT   13   14   15   15
CONECT   14   29
CONECT   15   16   17
CONECT   16   30
CONECT   17   18   19   19
CONECT   18   31
CONECT   19   32
CONECT   20   21
CONECT   21   22   22
CONECT   22   33
END

HMDB0003074
     RDKit          3D
Delphinidin
 33 35  0  0  0  0  0  0  0  0999 V2000
   -5.1294    2.2948    0.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2751    1.2515    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8323    0.0428   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9655   -1.0136   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4923   -2.2231   -0.7257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5894   -0.8326   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7082   -1.8379   -0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3347   -1.5793   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792   -2.6217   -0.8902 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400   -0.3530   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587   -0.0153   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6041   -0.8497   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399   -0.4514   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9426   -1.3582   -0.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2492    0.8223    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5457    1.3013    0.2497 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1986    1.6863    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4661    2.9953    0.7799 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861    1.2890    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7714    0.5712    0.0853 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.0551    0.3968    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9190    1.4570    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8098    3.2121    0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9126   -0.1011   -0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0197   -3.0586   -0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0662   -2.8250   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903   -3.5367   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132   -1.8486   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9123   -1.1822   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3421    0.7119    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4281    3.2831    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632    1.9641    0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4789    2.4084    0.6554 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 10 20  2  0
 20 21  1  0
 21 22  2  0
 22  2  1  0
 21  6  1  0
 19 11  1  0
  1 23  1  0
  3 24  1  0
  5 25  1  0
  7 26  1  0
  9 27  1  0
 12 28  1  0
 14 29  1  0
 16 30  1  0
 18 31  1  0
 19 32  1  0
 22 33  1  0
M  CHG  1  20   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,3',4',5,5',7-Hexahydroxyflavylium	ChEBI
3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)benzopyrylium chloride	Kegg
Chlorure de 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)benzopyrylium	Kegg
3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)benzopyryliumchlorid	Kegg
3,3',4',5,5',7-Hexahydroxy-2-phenylbenzopyrylium chloride	Kegg
3,3',4',5,5',7-Hexahydroxyflavylium chloride	Kegg
Delfinidol chloride	Kegg
Delphinidin chloride	Kegg
Delphinidine	Kegg
Delphinidol	Kegg
Ephdine	Kegg
IdB 1056	Kegg
3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-1-benzopyrylium	HMDB
Delphinidin	HMDB

Chemical Formula

C₁₅H₁₁O₇

Average Molecular Weight

303.2436

Monoisotopic Molecular Weight

303.050477706

IUPAC Name

3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium

Traditional Name

3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium

CAS Registry Number

13270-61-6

SMILES

OC1=CC(O)=C2C=C(O)C(=[O+]C2=C1)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p+1

InChI Key

JKHRCGUTYDNCLE-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-hydroxyflavonoids. These are flavonoids that bear one hydroxyl group at the C-7 position of the flavonoid skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Hydroxyflavonoids

Direct Parent

7-hydroxyflavonoids

Alternative Parents

Substituents

3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Anthocyanidin
1-benzopyran
Benzopyran
Pyrogallol derivative
Benzenetriol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

anthocyanidin cation (CHEBI:28436 )
Anthocyanidins (C05908 )
Anthocyanidins (LMPK12010001 )

Ontology

Not Available

Fibroblasts (HMDB: HMDB0003074)

Cellular substructure

Membrane (HMDB: HMDB0003074)

Source

Endogenous

Endogenous (HMDB: HMDB0003074)

Plant

Plant (HMDB: HMDB0003074)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

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

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
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)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

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

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

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

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

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

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

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

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

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

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Baking good

Seasoning

Vinegar (FooDB: FOOD00628)

Beverage

Fermented beverage

Grape wine (FooDB: FOOD00612)
Red wine (FooDB: FOOD00911)

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Not Available

nitric-oxide inhibitor (HMDB: HMDB0003074)

Indirect biological role

antioxidant (HMDB: HMDB0003074)

Industrial application

Agriculture

Pesticide

Insecticide

pesticide (HMDB: HMDB0003074)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	> 350 °C	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	0.071 g/L	ALOGPS
logP	2.07	ALOGPS
logP	2.77	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	5.98	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	134.52 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	86.09 m³·mol⁻¹	ChemAxon
Polarizability	29.03 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	171.042	31661259
DarkChem	[M-H]-	168.607	31661259
DeepCCS	[M+H]+	174.112	30932474
DeepCCS	[M-H]-	171.754	30932474
DeepCCS	[M-2H]-	205.812	30932474
DeepCCS	[M+Na]+	181.039	30932474
AllCCS	[M+H]+	168.6	32859911
AllCCS	[M+H-H2O]+	164.9	32859911
AllCCS	[M+NH4]+	172.0	32859911
AllCCS	[M+Na]+	172.9	32859911
AllCCS	[M-H]-	167.7	32859911
AllCCS	[M+Na-2H]-	167.0	32859911
AllCCS	[M+HCOO]-	166.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Delphinidin	OC1=CC(O)=C2C=C(O)C(=[O+]C2=C1)C1=CC(O)=C(O)C(O)=C1	6017.2	Standard polar	33892256
Delphinidin	OC1=CC(O)=C2C=C(O)C(=[O+]C2=C1)C1=CC(O)=C(O)C(O)=C1	3347.8	Standard non polar	33892256
Delphinidin	OC1=CC(O)=C2C=C(O)C(=[O+]C2=C1)C1=CC(O)=C(O)C(O)=C1	3271.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Delphinidin,1TMS,isomer #1	C[Si](C)(C)OC1=CC(O)=C2C=C(O)C(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1	3345.5	Semi standard non polar	33892256
Delphinidin,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC(O)=C(O)C(O)=C3)=C(O)C=C12	3322.5	Semi standard non polar	33892256
Delphinidin,1TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(O)C=C(O)C=C2[O+]=C1C1=CC(O)=C(O)C(O)=C1	3392.1	Semi standard non polar	33892256
Delphinidin,1TMS,isomer #4	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O)=CC(O)=C1O	3306.7	Semi standard non polar	33892256
Delphinidin,1TMS,isomer #5	C[Si](C)(C)OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O)C=C1O	3261.5	Semi standard non polar	33892256
Delphinidin,2TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O)C(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1	3192.7	Semi standard non polar	33892256
Delphinidin,2TMS,isomer #10	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O)=CC(O[Si](C)(C)C)=C1O	3241.3	Semi standard non polar	33892256
Delphinidin,2TMS,isomer #11	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O)=CC(O)=C1O[Si](C)(C)C	3196.2	Semi standard non polar	33892256
Delphinidin,2TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2C=C(O[Si](C)(C)C)C(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1	3307.1	Semi standard non polar	33892256
Delphinidin,2TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C=C(O)C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3209.9	Semi standard non polar	33892256
Delphinidin,2TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C=C(O)C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	3235.6	Semi standard non polar	33892256
Delphinidin,2TMS,isomer #5	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O)=CC(O)=C1O	3203.1	Semi standard non polar	33892256
Delphinidin,2TMS,isomer #6	C[Si](C)(C)OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O)C=C1O	3201.8	Semi standard non polar	33892256
Delphinidin,2TMS,isomer #7	C[Si](C)(C)OC1=CC2=C(O[Si](C)(C)C)C=C(O)C=C2[O+]=C1C1=CC(O)=C(O)C(O)=C1	3297.2	Semi standard non polar	33892256
Delphinidin,2TMS,isomer #8	C[Si](C)(C)OC1=CC2=C(O)C=C(O)C=C2[O+]=C1C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	3317.8	Semi standard non polar	33892256
Delphinidin,2TMS,isomer #9	C[Si](C)(C)OC1=CC2=C(O)C=C(O)C=C2[O+]=C1C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	3300.6	Semi standard non polar	33892256
Delphinidin,3TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[Si](C)(C)C)C(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1	3125.8	Semi standard non polar	33892256
Delphinidin,3TMS,isomer #10	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O)=CC(O)=C1O[Si](C)(C)C	3054.4	Semi standard non polar	33892256
Delphinidin,3TMS,isomer #11	C[Si](C)(C)OC1=CC2=C(O[Si](C)(C)C)C=C(O)C=C2[O+]=C1C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	3119.4	Semi standard non polar	33892256
Delphinidin,3TMS,isomer #12	C[Si](C)(C)OC1=CC2=C(O)C=C(O)C=C2[O+]=C1C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1	3196.2	Semi standard non polar	33892256
Delphinidin,3TMS,isomer #13	C[Si](C)(C)OC1=CC2=C(O)C=C(O)C=C2[O+]=C1C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3165.6	Semi standard non polar	33892256
Delphinidin,3TMS,isomer #14	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3124.8	Semi standard non polar	33892256
Delphinidin,3TMS,isomer #2	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O)C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3032.3	Semi standard non polar	33892256
Delphinidin,3TMS,isomer #3	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O)C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	3113.1	Semi standard non polar	33892256
Delphinidin,3TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C=C(O[Si](C)(C)C)C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3137.6	Semi standard non polar	33892256
Delphinidin,3TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=C2C=C(O[Si](C)(C)C)C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	3120.3	Semi standard non polar	33892256
Delphinidin,3TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=C2C=C(O)C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3074.9	Semi standard non polar	33892256
Delphinidin,3TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=C2C=C(O)C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3061.5	Semi standard non polar	33892256
Delphinidin,3TMS,isomer #8	C[Si](C)(C)OC1=CC2=C(O[Si](C)(C)C)C=C(O)C=C2[O+]=C1C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	3129.4	Semi standard non polar	33892256
Delphinidin,3TMS,isomer #9	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O)=CC(O[Si](C)(C)C)=C1O	3074.4	Semi standard non polar	33892256
Delphinidin,4TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[Si](C)(C)C)C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3009.8	Semi standard non polar	33892256
Delphinidin,4TMS,isomer #10	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3029.4	Semi standard non polar	33892256
Delphinidin,4TMS,isomer #11	C[Si](C)(C)OC1=CC2=C(O)C=C(O)C=C2[O+]=C1C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3138.0	Semi standard non polar	33892256
Delphinidin,4TMS,isomer #2	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[Si](C)(C)C)C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	3109.4	Semi standard non polar	33892256
Delphinidin,4TMS,isomer #3	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O)C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3046.7	Semi standard non polar	33892256
Delphinidin,4TMS,isomer #4	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O)C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3040.9	Semi standard non polar	33892256
Delphinidin,4TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=C2C=C(O[Si](C)(C)C)C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3048.2	Semi standard non polar	33892256
Delphinidin,4TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=C2C=C(O[Si](C)(C)C)C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3034.7	Semi standard non polar	33892256
Delphinidin,4TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=C2C=C(O)C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3034.0	Semi standard non polar	33892256
Delphinidin,4TMS,isomer #8	C[Si](C)(C)OC1=CC2=C(O[Si](C)(C)C)C=C(O)C=C2[O+]=C1C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1	3042.9	Semi standard non polar	33892256
Delphinidin,4TMS,isomer #9	C[Si](C)(C)OC1=CC2=C(O[Si](C)(C)C)C=C(O)C=C2[O+]=C1C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3031.1	Semi standard non polar	33892256
Delphinidin,5TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[Si](C)(C)C)C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3103.6	Semi standard non polar	33892256
Delphinidin,5TMS,isomer #2	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[Si](C)(C)C)C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3089.4	Semi standard non polar	33892256
Delphinidin,5TMS,isomer #3	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O)C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3056.0	Semi standard non polar	33892256
Delphinidin,5TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C=C(O[Si](C)(C)C)C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3065.4	Semi standard non polar	33892256
Delphinidin,5TMS,isomer #5	C[Si](C)(C)OC1=CC2=C(O[Si](C)(C)C)C=C(O)C=C2[O+]=C1C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3044.6	Semi standard non polar	33892256
Delphinidin,6TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[Si](C)(C)C)C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3116.1	Semi standard non polar	33892256
Delphinidin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O)C(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1	3644.2	Semi standard non polar	33892256
Delphinidin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC(O)=C(O)C(O)=C3)=C(O)C=C12	3639.6	Semi standard non polar	33892256
Delphinidin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=C(O)C=C(O)C=C2[O+]=C1C1=CC(O)=C(O)C(O)=C1	3653.9	Semi standard non polar	33892256
Delphinidin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O)=CC(O)=C1O	3639.9	Semi standard non polar	33892256
Delphinidin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O)C=C1O	3625.2	Semi standard non polar	33892256
Delphinidin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(O)C(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1	3848.0	Semi standard non polar	33892256
Delphinidin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3895.0	Semi standard non polar	33892256
Delphinidin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3856.2	Semi standard non polar	33892256
Delphinidin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[Si](C)(C)C(C)(C)C)C(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1	3907.1	Semi standard non polar	33892256
Delphinidin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O)C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	3875.7	Semi standard non polar	33892256
Delphinidin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O)C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=[O+]C2=C1	3861.1	Semi standard non polar	33892256
Delphinidin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O)=CC(O)=C1O	3871.2	Semi standard non polar	33892256
Delphinidin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O)C=C1O	3848.5	Semi standard non polar	33892256
Delphinidin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C2[O+]=C1C1=CC(O)=C(O)C(O)=C1	3898.6	Semi standard non polar	33892256
Delphinidin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC2=C(O)C=C(O)C=C2[O+]=C1C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3920.3	Semi standard non polar	33892256
Delphinidin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC2=C(O)C=C(O)C=C2[O+]=C1C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	3900.6	Semi standard non polar	33892256
Delphinidin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(O[Si](C)(C)C(C)(C)C)C(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1	3959.4	Semi standard non polar	33892256
Delphinidin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3932.3	Semi standard non polar	33892256
Delphinidin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C2[O+]=C1C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	3978.6	Semi standard non polar	33892256
Delphinidin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC2=C(O)C=C(O)C=C2[O+]=C1C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	4035.8	Semi standard non polar	33892256
Delphinidin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC2=C(O)C=C(O)C=C2[O+]=C1C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3987.8	Semi standard non polar	33892256
Delphinidin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3951.1	Semi standard non polar	33892256
Delphinidin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(O)C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	3909.3	Semi standard non polar	33892256
Delphinidin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(O)C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=[O+]C2=C1	3999.4	Semi standard non polar	33892256
Delphinidin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[Si](C)(C)C(C)(C)C)C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	3991.5	Semi standard non polar	33892256
Delphinidin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[Si](C)(C)C(C)(C)C)C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=[O+]C2=C1	3990.6	Semi standard non polar	33892256
Delphinidin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	3961.3	Semi standard non polar	33892256
Delphinidin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O)C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	3936.4	Semi standard non polar	33892256
Delphinidin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C2[O+]=C1C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3987.3	Semi standard non polar	33892256
Delphinidin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3963.1	Semi standard non polar	33892256
Delphinidin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(O[Si](C)(C)C(C)(C)C)C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	4015.2	Semi standard non polar	33892256
Delphinidin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4046.1	Semi standard non polar	33892256
Delphinidin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC2=C(O)C=C(O)C=C2[O+]=C1C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	4100.6	Semi standard non polar	33892256
Delphinidin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(O[Si](C)(C)C(C)(C)C)C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=[O+]C2=C1	4101.9	Semi standard non polar	33892256
Delphinidin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(O)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	4087.4	Semi standard non polar	33892256
Delphinidin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(O)C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	4061.9	Semi standard non polar	33892256
Delphinidin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[Si](C)(C)C(C)(C)C)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	4081.2	Semi standard non polar	33892256
Delphinidin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[Si](C)(C)C(C)(C)C)C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	4058.5	Semi standard non polar	33892256
Delphinidin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	4051.6	Semi standard non polar	33892256
Delphinidin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C2[O+]=C1C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	4077.6	Semi standard non polar	33892256
Delphinidin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C2[O+]=C1C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	4047.9	Semi standard non polar	33892256
Delphinidin,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(O[Si](C)(C)C(C)(C)C)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	4215.8	Semi standard non polar	33892256
Delphinidin,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(O[Si](C)(C)C(C)(C)C)C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	4204.1	Semi standard non polar	33892256
Delphinidin,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(O)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	4202.0	Semi standard non polar	33892256
Delphinidin,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[Si](C)(C)C(C)(C)C)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	4174.2	Semi standard non polar	33892256
Delphinidin,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C2[O+]=C1C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	4160.2	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 - Delphinidin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fk9-0972000000-d3827cd3158efaa6fc24	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin GC-MS ( TMS) - 70eV, Positive	splash10-0002-4082096000-ded01bac47c04063f0e1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Delphinidin LC-ESI-QFT 21V, positive-QTOF	splash10-0zfr-0095000000-6e45f8a95c608efdf182	2020-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Delphinidin LC-ESI-IT 21V, positive-QTOF	splash10-0a4i-0192000000-a6ae187590233d353c26	2020-07-24	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 10V, Positive-QTOF	splash10-0udi-0009000000-df99477be58e5b0ed77b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 20V, Positive-QTOF	splash10-0udi-0039000000-d472e2cb6445ef4551a4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 40V, Positive-QTOF	splash10-0w4i-1942000000-bb797b6d15c7963247fe	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 10V, Negative-QTOF	splash10-0udi-0009000000-042c509bd892a2c519b3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 20V, Negative-QTOF	splash10-0udi-0019000000-671117d6be5a39765ce8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 40V, Negative-QTOF	splash10-004i-5950000000-522c3856a135d6dc37d1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 10V, Positive-QTOF	splash10-0udi-0009000000-a6daf5f2fb0ddb49acfd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 20V, Positive-QTOF	splash10-0udi-0049000000-a528ea784c6c42ef2afc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 40V, Positive-QTOF	splash10-0zgr-0290000000-66b40e51bf5b342e8b1f	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Fibroblasts

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

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Delphinidin

METLIN ID

3432

PubChem Compound

128853

PDB ID

Not Available

ChEBI ID

28436

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)

Download (PDF)

General References

Lazze MC, Savio M, Pizzala R, Cazzalini O, Perucca P, Scovassi AI, Stivala LA, Bianchi L: Anthocyanins induce cell cycle perturbations and apoptosis in different human cell lines. Carcinogenesis. 2004 Aug;25(8):1427-33. Epub 2004 Mar 11. [PubMed:15016660 ]
Rechner AR, Kuhnle G, Hu H, Roedig-Penman A, van den Braak MH, Moore KP, Rice-Evans CA: The metabolism of dietary polyphenols and the relevance to circulating levels of conjugated metabolites. Free Radic Res. 2002 Nov;36(11):1229-41. [PubMed:12592675 ]
Matsumoto H, Nakamura Y, Hirayama M, Yoshiki Y, Okubo K: Antioxidant activity of black currant anthocyanin aglycons and their glycosides measured by chemiluminescence in a neutral pH region and in human plasma. J Agric Food Chem. 2002 Aug 28;50(18):5034-7. [PubMed:12188603 ]
Matsumoto H, Inaba H, Kishi M, Tominaga S, Hirayama M, Tsuda T: Orally administered delphinidin 3-rutinoside and cyanidin 3-rutinoside are directly absorbed in rats and humans and appear in the blood as the intact forms. J Agric Food Chem. 2001 Mar;49(3):1546-51. [PubMed:11312894 ]
Djoumbou-Feunang Y, Fiamoncini J, Gil-de-la-Fuente A, Greiner R, Manach C, Wishart DS: BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identification. J Cheminform. 2019 Jan 5;11(1):2. doi: 10.1186/s13321-018-0324-5. [PubMed:30612223 ]
Djoumbou Feunang, Yannick (2017). Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis). University of Alberta.

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Delphinidin → 2-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4,5-dihydroxyphenyl}-3,5,7-trihydroxy-1λ⁴-chromen-1-ylium	details
Delphinidin → 3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium	details
Delphinidin → 2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,5-dihydroxyphenyl}-3,5,7-trihydroxy-1λ⁴-chromen-1-ylium	details
Delphinidin → 5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium	details
Delphinidin → (6-carboxy-3,4,5-trihydroxyoxan-2-yl)[3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)-7H-chromen-7-ylidene]oxidanium	details

Enzyme Details

2. Sulfotransferase 1A3

General function:: sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:: SULT1A3
Uniprot ID:: P0DMM9
Molecular weight:: 34195.96

Reactions

Delphinidin → {2-[3,5-dihydroxy-4-(sulfooxy)phenyl]-3-hydroxy-5-oxo-5H-chromen-7-yl}oxidanium	details

Showing metabocard for Delphinidin (HMDB0003074)

MOL for HMDB0003074 (Delphinidin)

3D MOL for HMDB0003074 (Delphinidin)

3D SDF for HMDB0003074 (Delphinidin)

3D-SDF for HMDB0003074 (Delphinidin)

PDB for HMDB0003074 (Delphinidin)

3D PDB for HMDB0003074 (Delphinidin)

SMILES for HMDB0003074 (Delphinidin)

INCHI for HMDB0003074 (Delphinidin)

Structure for HMDB0003074 (Delphinidin)

3D Structure for HMDB0003074 (Delphinidin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions