Showing Compound Card for Pelargonidin (CDB004950)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
Record Information
Version1.0
Created at2020-04-17 18:53:44 UTC
Updated at2020-11-18 16:39:05 UTC
CannabisDB IDCDB004950
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NamePelargonidin
DescriptionPelargonidin is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-1-benzopyryliumChEBI
3,5,7-Trihydroxy-2-(4-hydroxyphenyl)benzopyrylium chlorideKegg
3,4',5,7-Tetrahydroxyflavylium chlorideKegg
Pelargonidin chlorideKegg
Pelargonidol chlorideKegg
PelargonidineMeSH
3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chlorideMeSH
PelargonidinHMDB
PelarogonidinHMDB
Chemical FormulaC15H11O5
Average Molecular Weight271.24
Monoisotopic Molecular Weight271.0606
IUPAC Name3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2H-chromen-2-ylium
Traditional Name3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2H-chromen-2-ylium
CAS Registry Number7690-51-9
SMILES
OC1=CC=C(C=C1)C1=C(O)C=C2C(O)=CC(O)=CC2=[O+]1
InChI Identifier
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-7H,(H3-,16,17,18,19)/p+1
InChI KeyXVFMGWDSJLBXDZ-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
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Anthocyanidin
  • 1-benzopyran
  • Benzopyran
  • 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

Route of exposure:

Source:

Biological location:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point> 350 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.94ALOGPS
logP-0.5ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)6.51ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area94.06 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity72.18 m³·mol⁻¹ChemAxon
Polarizability27.16 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSPelargonidin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dl-0590000000-433152a67ceebfb4760dSpectrum
Predicted GC-MSPelargonidin, TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0076-3311940000-27f659d1235c6ca0641aSpectrum
Predicted GC-MSPelargonidin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - QTOF 6V, negativesplash10-014i-0090000000-ea3de9aeb3c6302fbfd62020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 8V, negativesplash10-014i-0190000000-e528f22236457f7bb1f92020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 10V, negativesplash10-014i-0290000000-32ea61b58eda57ea7d492020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 12V, negativesplash10-014i-0490000000-a6727c20673446687f982020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 15V, negativesplash10-014j-0790000000-56b7795234182d2265412020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 2V, negativesplash10-014i-0090000000-9e3ce437f443fde49fd92020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 18V, negativesplash10-002f-0490000000-04d40c2efd76af71ca382020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 27V, positivesplash10-00xr-0190000000-c645c45f57c1bcfb43a42020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 15V, positivesplash10-00di-0090000000-68cd52d520111f5f4bd42020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 6V, positivesplash10-00di-0940000000-f04426014dc542ea58b42020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 8V, positivesplash10-00di-0930000000-3bdc8c841ce0c63326852020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 10V, positivesplash10-00di-0910000000-a635fef1540d29a4b7862020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 12V, positivesplash10-00di-0910000000-06fcbbe5e27cc9a2bf8a2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 15V, positivesplash10-00di-0900000000-ae6ce276f7d55aa3e29d2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 18V, positivesplash10-00di-0090000000-db8d9742becb27ed1c152020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 20V, positivesplash10-00di-0090000000-cf39a7e66f947a39bc782020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 22V, positivesplash10-00di-0090000000-e18063391fa2bcaffcd12020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 25V, positivesplash10-00di-0190000000-8f1ff0a9e88a790097c32020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 27V, positivesplash10-00di-0290000000-a33b9fec7b5573ee50c52020-07-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-05c26eb7b1cc94c37edf2017-06-28View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0090000000-524aa4c208e3983d03d52017-06-28View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0j6r-1950000000-41c9c82ef0314d3003952017-06-28View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-1d1e62d6b2ab0749d0a32017-06-28View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0090000000-e4330de55139f36af8452017-06-28View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-005c-5950000000-ff425361fabac33a2ed42017-06-28View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
Enzymes
Protein NameGene NameLocusUniprot IDDetails
UDP-glucuronosyltransferase 1-1UGT1A12q37P22309 details
Sulfotransferase 1A3SULT1A3P0DMM9 details
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0003263
DrugBank IDNot Available
Phenol Explorer Compound ID18
FoodDB IDFDB012426
KNApSAcK IDC00007232
Chemspider ID389676
KEGG Compound IDC05904
BioCyc IDPELARGONIDIN-CMPD
BiGG IDNot Available
Wikipedia LinkPelargonidin
METLIN IDNot Available
PubChem Compound440832
PDB IDNot Available
ChEBI ID25863
References
General ReferencesNot Available

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
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