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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-05-22 15:12:30 UTC
Update Date2020-09-15 02:17:25 UTC
HMDB IDHMDB0003074
Secondary Accession Numbers
  • HMDB0130399
  • HMDB03074
Metabolite Identification
Common NameDelphinidin
DescriptionDelphinidin, 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
Data?1600136245
Synonyms
ValueSource
3,3',4',5,5',7-HexahydroxyflavyliumChEBI
3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)benzopyrylium chlorideKegg
Chlorure de 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)benzopyryliumKegg
3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)benzopyryliumchloridKegg
3,3',4',5,5',7-Hexahydroxy-2-phenylbenzopyrylium chlorideKegg
3,3',4',5,5',7-Hexahydroxyflavylium chlorideKegg
Delfinidol chlorideKegg
Delphinidin chlorideKegg
DelphinidineKegg
DelphinidolKegg
EphdineKegg
IdB 1056Kegg
3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-1-benzopyryliumHMDB
DelphinidinHMDB
Chemical FormulaC15H11O7
Average Molecular Weight303.2436
Monoisotopic Molecular Weight303.050477706
IUPAC Name3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium
Traditional Name3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium
CAS Registry Number13270-61-6
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 KeyJKHRCGUTYDNCLE-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.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassHydroxyflavonoids
Direct Parent7-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 FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point> 350 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.071 g/LALOGPS
logP10(2.07) g/LALOGPS
logP10(2.77) g/LChemAxon
logS10(-3.7) g/LALOGPS
pKa (Strongest Acidic)5.98ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area134.52 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity86.09 m³·mol⁻¹ChemAxon
Polarizability29.03 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+171.04231661259
DarkChem[M-H]-168.60731661259

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Delphinidin,1TMS,#1C[Si](C)(C)OC1=CC(O)=C2C=C(O)C(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C13345.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,1TMS,#2C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC(O)=C(O)C(O)=C3)=C(O)C=C123322.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,1TMS,#3C[Si](C)(C)OC1=CC2=C(O)C=C(O)C=C2[O+]=C1C1=CC(O)=C(O)C(O)=C13392.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,1TMS,#4C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O)=CC(O)=C1O3306.7Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,1TMS,#5C[Si](C)(C)OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O)C=C1O3261.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,2TMS,#1C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O)C(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C13192.7Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,2TMS,#2C[Si](C)(C)OC1=CC(O)=C2C=C(O[Si](C)(C)C)C(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C13307.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,2TMS,#3C[Si](C)(C)OC1=CC(O)=C2C=C(O)C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C13209.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,2TMS,#4C[Si](C)(C)OC1=CC(O)=C2C=C(O)C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C13235.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,2TMS,#5C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O)=CC(O)=C1O3203.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,2TMS,#6C[Si](C)(C)OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O)C=C1O3201.8Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,2TMS,#7C[Si](C)(C)OC1=CC2=C(O[Si](C)(C)C)C=C(O)C=C2[O+]=C1C1=CC(O)=C(O)C(O)=C13297.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,2TMS,#8C[Si](C)(C)OC1=CC2=C(O)C=C(O)C=C2[O+]=C1C1=CC(O)=C(O)C(O[Si](C)(C)C)=C13317.8Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,2TMS,#9C[Si](C)(C)OC1=CC2=C(O)C=C(O)C=C2[O+]=C1C1=CC(O)=C(O[Si](C)(C)C)C(O)=C13300.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,2TMS,#10C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O)=CC(O[Si](C)(C)C)=C1O3241.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,2TMS,#11C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O)=CC(O)=C1O[Si](C)(C)C3196.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,3TMS,#1C[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=C13125.8Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,3TMS,#2C[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=C13032.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,3TMS,#3C[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=C13113.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,3TMS,#4C[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=C13137.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,3TMS,#5C[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=C13120.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,3TMS,#6C[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=C13074.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,3TMS,#7C[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=C13061.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,3TMS,#8C[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)=C13129.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,3TMS,#9C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O)=CC(O[Si](C)(C)C)=C1O3074.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,3TMS,#10C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O)=CC(O)=C1O[Si](C)(C)C3054.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,3TMS,#11C[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)=C13119.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,3TMS,#12C[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)=C13196.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,3TMS,#13C[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)=C13165.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,3TMS,#14C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C3124.8Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,4TMS,#1C[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=C13009.8Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,4TMS,#2C[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=C13109.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,4TMS,#3C[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=C13046.7Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,4TMS,#4C[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=C13040.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,4TMS,#5C[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=C13048.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,4TMS,#6C[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=C13034.7Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,4TMS,#7C[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=C13034.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,4TMS,#8C[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)=C13042.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,4TMS,#9C[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)=C13031.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,4TMS,#10C[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)C3029.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,4TMS,#11C[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)=C13138.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,5TMS,#1C[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=C13103.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,5TMS,#2C[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=C13089.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,5TMS,#3C[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=C13056.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,5TMS,#4C[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=C13065.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,5TMS,#5C[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)=C13044.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,6TMS,#1C[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=C13116.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,1TBDMS,#1CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O)C(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C13644.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,1TBDMS,#2CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC(O)=C(O)C(O)=C3)=C(O)C=C123639.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,1TBDMS,#3CC(C)(C)[Si](C)(C)OC1=CC2=C(O)C=C(O)C=C2[O+]=C1C1=CC(O)=C(O)C(O)=C13653.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,1TBDMS,#4CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O)=CC(O)=C1O3639.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,1TBDMS,#5CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O)C=C1O3625.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,2TBDMS,#1CC(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=C13848.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,2TBDMS,#2CC(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=C13907.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,2TBDMS,#3CC(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=C13875.7Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,2TBDMS,#4CC(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=C13861.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,2TBDMS,#5CC(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)=C1O3871.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,2TBDMS,#6CC(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=C1O3848.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,2TBDMS,#7CC(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)=C13898.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,2TBDMS,#8CC(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)=C13920.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,2TBDMS,#9CC(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)=C13900.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,2TBDMS,#10CC(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)=C1O3895.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,2TBDMS,#11CC(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)C3856.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,3TBDMS,#1CC(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=C13959.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,3TBDMS,#2CC(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=C13909.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,3TBDMS,#3CC(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=C13999.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,3TBDMS,#4CC(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=C13991.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,3TBDMS,#5CC(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=C13990.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,3TBDMS,#6CC(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=C13961.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,3TBDMS,#7CC(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=C13936.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,3TBDMS,#8CC(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)=C13987.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,3TBDMS,#9CC(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)=C1O3963.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,3TBDMS,#10CC(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)C3932.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,3TBDMS,#11CC(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)=C13978.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,3TBDMS,#12CC(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)=C14035.8Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,3TBDMS,#13CC(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)=C13987.8Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,3TBDMS,#14CC(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)C3951.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,4TBDMS,#1CC(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=C14015.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,4TBDMS,#2CC(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=C14101.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,4TBDMS,#3CC(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=C14087.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,4TBDMS,#4CC(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=C14061.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,4TBDMS,#5CC(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=C14081.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,4TBDMS,#6CC(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=C14058.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,4TBDMS,#7CC(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=C14051.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,4TBDMS,#8CC(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)=C14077.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,4TBDMS,#9CC(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)=C14047.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,4TBDMS,#10CC(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)C4046.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,4TBDMS,#11CC(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)=C14100.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,5TBDMS,#1CC(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=C14215.8Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,5TBDMS,#2CC(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=C14204.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,5TBDMS,#3CC(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=C14202.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,5TBDMS,#4CC(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=C14174.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
Delphinidin,5TBDMS,#5CC(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)=C14160.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Delphinidin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fk9-0972000000-d3827cd3158efaa6fc242016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Delphinidin GC-MS ( TMS) - 70eV, Positivesplash10-0002-4082096000-ded01bac47c04063f0e12017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Delphinidin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Delphinidin LC-ESI-QFT 21V, positive-QTOFsplash10-0zfr-0095000000-6e45f8a95c608efdf1822020-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Delphinidin LC-ESI-IT 21V, positive-QTOFsplash10-0a4i-0192000000-a6ae187590233d353c262020-07-24HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Delphinidin 10V, Positive-QTOFsplash10-0udi-0009000000-df99477be58e5b0ed77b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Delphinidin 20V, Positive-QTOFsplash10-0udi-0039000000-d472e2cb6445ef4551a42016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Delphinidin 40V, Positive-QTOFsplash10-0w4i-1942000000-bb797b6d15c7963247fe2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Delphinidin 10V, Negative-QTOFsplash10-0udi-0009000000-042c509bd892a2c519b32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Delphinidin 20V, Negative-QTOFsplash10-0udi-0019000000-671117d6be5a39765ce82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Delphinidin 40V, Negative-QTOFsplash10-004i-5950000000-522c3856a135d6dc37d12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Delphinidin 10V, Positive-QTOFsplash10-0udi-0009000000-a6daf5f2fb0ddb49acfd2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Delphinidin 20V, Positive-QTOFsplash10-0udi-0049000000-a528ea784c6c42ef2afc2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Delphinidin 40V, Positive-QTOFsplash10-0zgr-0290000000-66b40e51bf5b342e8b1f2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen LocationsNot Available
Tissue Locations
  • Fibroblasts
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound ID26
FooDB IDFDB002613
KNApSAcK IDC00020091
Chemspider ID114185
KEGG Compound IDC05908
BioCyc IDCPD-7090
BiGG IDNot Available
Wikipedia LinkDelphinidin
METLIN ID3432
PubChem Compound128853
PDB IDNot Available
ChEBI ID28436
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. 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 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. 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 ]
  6. Djoumbou Feunang, Yannick (2017). Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis). University of Alberta.

Enzymes

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