precursor

Showing entry for Dopamine

Identification

PhytoHub ID
PHUB000775
Name
Dopamine
Systematic Name
Not Available
Synonyms
  • 3-Hydroxytyramine
  • 3,4-Dihydroxyphenethylamine
  • 4-(2-Aminoethyl)benzene-1,2-diol
  • 4-(2-Aminoethyl)pyrocatechol
CAS Number
Not Available
Average Mass
153.181
Monoisotopic Mass
153.078978598
Chemical Formula
C8H11NO2
IUPAC Name
4-(2-aminoethyl)benzene-1,2-diol
InChI Key
VYFYYTLLBUKUHU-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
SMILES
NCCC1=CC(O)=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
7.43e+00 g/l
LogS (ALOGPS)
-1.31
LogP (ALOGPS)
-0.40
Hydrogen Acceptors
3
Hydrogen Donors
3
Rotatable Bond Count
2
Polar Surface Area
66.48
Refractivity
43.2482
Polarizability
16.21092686800735
Formal Charge
0
Physiological Charge
1
pKa (strongest basic)
9.271456202535882
pKa (strongest acidic)
10.007776384659529
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
N-containing compounds
Class
Amines
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Phenols
Super-class
Benzenoids
Sub-class
Benzenediols
Direct Parent Name
Catecholamines and derivatives
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "2-arylethylamines", "Aralkylamines", "Hydrocarbon derivatives", "Monoalkylamines", "Organooxygen compounds", "Organopnictogen compounds", "Phenethylamines"]
External Descriptor Annotations
["Biogenic amines", "Dopamine", "Tyramine derivatives", "catecholamine"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "2-arylethylamine", "Amine", "Aralkylamine", "Aromatic homomonocyclic compound", "Catecholamine", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic nitrogen compound", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Phenethylamine", "Primary aliphatic amine", "Primary amine"]

Spectra from Online Resources

Record IDSourceDescriptionView
KO000579MassBankLC-ESI-QQ Spectrum - 10 V, unspecifiedView Spectra
KO000580MassBankLC-ESI-QQ Spectrum - 20 V, unspecifiedView Spectra
KO000581MassBankLC-ESI-QQ Spectrum - 30 V, unspecifiedView Spectra
KO000582MassBankLC-ESI-QQ Spectrum - 40 V, unspecifiedView Spectra
KO000583MassBankLC-ESI-QQ Spectrum - 50 V, unspecifiedView Spectra
KO002687MassBankLC-ESI-QQ Spectrum - 10 V, unspecifiedView Spectra
KO002688MassBankLC-ESI-QQ Spectrum - 20 V, unspecifiedView Spectra
KO002689MassBankLC-ESI-QQ Spectrum - 30 V, unspecifiedView Spectra
KO002690MassBankLC-ESI-QQ Spectrum - 40 V, unspecifiedView Spectra
KO002691MassBankLC-ESI-QQ Spectrum - 50 V, unspecifiedView Spectra
KO003148MassBankLC-ESI-QQ Spectrum - 10 V, unspecifiedView Spectra
KO003149MassBankLC-ESI-QQ Spectrum - 20 V, unspecifiedView Spectra
KO003150MassBankLC-ESI-QQ Spectrum - 30 V, unspecifiedView Spectra
KO003151MassBankLC-ESI-QQ Spectrum - 40 V, unspecifiedView Spectra
KO003152MassBankLC-ESI-QQ Spectrum - 50 V, unspecifiedView Spectra
OUF00207MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra
PB000478MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
PB000479MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
PB000480MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
PB000481MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
PB000482MassBankLC-ESI-QTOF Spectrum - 50 eV, unspecifiedView Spectra

Food Sources

NameGroup
BananaFruit, Tropical fruits PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Dopamine Dopamine 3-O-sulfatehumanplasma, urinehost metabolismNot AvailableNot AvailableNot AvailableC8H11NO5S233.035793632
Dopamine Dopamine 4-O-sulfatehumanplasma, urinehost metabolismNot AvailableNot AvailableNot AvailableC8H11NO5S233.035793632
Dopamine 3-Methoxytyramine sulfatehumanplasma, urineNot AvailableNot AvailableNot AvailableNot AvailableC9H13NO5S247.051443697

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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