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

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-00di-1900000000-117a1a7207245f5377e72014-06-16View Spectrum
GC-MSGC-MS Spectrum - GC-MS (4 TMS)splash10-00di-1900000000-8b7dcae82868308513da2014-06-16View Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-00di-1900000000-117a1a7207245f5377e72017-09-12View Spectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00di-1900000000-8b7dcae82868308513da2017-09-12View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-8900000000-752bc8c11fa321b8a7ac2017-07-27View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0089-9280000000-c894c19dda88ac048dd42017-10-06View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-05View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-05View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-05View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-05View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-05View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-11-05View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-0uxu-4900000000-ff51177ebcb89b8c956c2012-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0006-9200000000-a554eb700a06cecb82922012-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-014l-9000000000-db9813e1025f237a549b2012-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negativesplash10-0udi-0900000000-27e0d71db6d14d79759c2012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negativesplash10-0uk9-0900000000-f1cf97c0d0dd509e229e2012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negativesplash10-00di-0900000000-aa09a2411e287abe74ed2012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negativesplash10-00di-1900000000-97c42b109cab2005373d2012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negativesplash10-006x-9700000000-974bd18febffcceea2d62012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positivesplash10-0f79-0900000000-099173d4201beca9e5482012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positivesplash10-000i-1900000000-9dc09f2661247c9d84b02012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positivesplash10-0006-9300000000-8b85fa9aac1ffb4c28732012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positivesplash10-0006-9000000000-9ea16d2057010279d4332012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positivesplash10-014l-9000000000-32ca2db8fe2b4729ab942012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positivesplash10-0f79-0900000000-ff587935c79b4592ffcf2012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positivesplash10-000i-1900000000-8a35d8a2241bc18d6c502012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positivesplash10-0006-9300000000-356a4b8f268863c7893e2012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positivesplash10-0006-9000000000-a88c1004f357858fbc6c2012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positivesplash10-014l-9000000000-271874005dcb902885122012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-0udi-0900000000-cfa7e1cb9f02ffb4447d2017-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udr-0900000000-4e409c6edda911de39fe2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1900000000-90aa0e0866454c2eacc72017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1000-9400000000-210fd696305d8cf761642017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-ff95007680e484d3c57e2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-1900000000-6dcfecebbd98220ef7462017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kil-6900000000-f476cfd569c441bc84aa2017-06-28View Spectrum

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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