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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-13 11:49:13 UTC

Update Date

2022-09-22 18:35:11 UTC

HMDB ID

HMDB0041943

Secondary Accession Numbers

HMDB41943

Metabolite Identification

Common Name

N-Acetyldopamine

Description

N-Acetyldopamine also known as NADA is an acetylated form of dopamine. It is an endogenously produced derivative or metabolite of dopamine. It belongs to the family of compounds known as catecholamines and derivatives. These are compounds containing 4-(2-aminoethyl) pyrocatechol [4-(2-aminoethyl) benzene-1,2-diol] or a derivative thereof. While NADA has been found in the human liver, kidney, and urine, it is unclear what its role is in mammal physiology (PMID: 16179545 ). NADA exists in both free and conjugated (glucuronide) forms. Conjugated NADA accounts for about 90% of the total excretion of NADA. Urinary excretion of total N-acetyldopamine averages 0.485 micromoles/day in healthy humans (PMID: 6513727 ). The concentration of NADA is thirteen times higher in children with neuroblastoma than in normal subjects (PMID: 1321164 ). NADA is known to be a sepiapterin reductase inhibitor (PMID: 16179545 ). N-acetyldopamine has been shown to inhibit lipopolysaccharide-induced lipid peroxidation in rat brains (PMID: 16179545 ).

Structure

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


  Mrv1652304062013072D          

 14 14  0  0  0  0            999 V2000
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  1  4  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041943

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)=NCCC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO3/c1-7(12)11-5-4-8-2-3-9(13)10(14)6-8/h2-3,6,13-14H,4-5H2,1H3,(H,11,12)

> <INCHI_KEY>
OFSAJYZMIPNPHE-UHFFFAOYSA-N

> <FORMULA>
C10H13NO3

> <MOLECULAR_WEIGHT>
195.2151

> <EXACT_MASS>
195.089543287

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.52349922894388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(3,4-dihydroxyphenyl)ethyl]ethanimidic acid

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
0.9792536011202562

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.288838752983752

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.16782320159212

> <JCHEM_PKA_STRONGEST_BASIC>
6.159203725498955

> <JCHEM_POLAR_SURFACE_AREA>
73.05000000000001

> <JCHEM_REFRACTIVITY>
53.2137

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(3,4-dihydroxyphenyl)ethyl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    3    8                                                       
CONECT    3    2    9                                                       
CONECT    4    5    8                                                       
CONECT    5    4   11                                                       
CONECT    6    8   10                                                       
CONECT    7    1   11   12                                                  
CONECT    8    2    4    6                                                  
CONECT    9    3   10   13                                                  
CONECT   10    6    9   14                                                  
CONECT   11    5    7                                                       
CONECT   12    7                                                            
CONECT   13    9                                                            
CONECT   14   10                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0041943
HETATM    1  C1  UNL     1       3.371   1.156   1.080  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.885   0.316  -0.035  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.511   0.465  -1.259  1.00  0.00           O  
HETATM    4  N1  UNL     1       1.937  -0.528   0.059  1.00  0.00           N  
HETATM    5  C3  UNL     1       1.439  -1.356  -0.989  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.153  -1.993  -0.526  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.890  -1.022  -0.183  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.980  -0.543   1.115  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.939   0.372   1.500  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.852   0.842   0.577  1.00  0.00           C  
HETATM   11  O2  UNL     1      -3.840   1.773   0.942  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.774   0.374  -0.717  1.00  0.00           C  
HETATM   13  O3  UNL     1      -3.704   0.860  -1.633  1.00  0.00           O  
HETATM   14  C10 UNL     1      -1.816  -0.533  -1.081  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.465   1.017   1.257  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.159   2.223   0.786  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.860   0.982   2.025  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.640   1.346  -1.735  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.169  -2.200  -1.130  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.356  -0.835  -1.950  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.195  -2.732  -1.267  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.399  -2.572   0.397  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.261  -0.913   1.841  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.027   0.758   2.506  1.00  0.00           H  
HETATM   25  H11 UNL     1      -3.888   2.109   1.892  1.00  0.00           H  
HETATM   26  H12 UNL     1      -4.412   1.524  -1.386  1.00  0.00           H  
HETATM   27  H13 UNL     1      -1.766  -0.888  -2.088  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4    4
CONECT    3   18
CONECT    4    5
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8    8   14
CONECT    8    9   23
CONECT    9   10   10   24
CONECT   10   11   12
CONECT   11   25
CONECT   12   13   14   14
CONECT   13   26
CONECT   14   27
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Acetyl-dopamine	ChEBI
NADA	ChEBI
NSC 314644	ChEBI
N-(2-(3,4-Dihydroxyphenyl)ethyl)acetamide (acd/name 4.0)	HMDB
N-(3,4-Dihydroxyphenethyl)-acetamide	HMDB
{N-[2-(3,} 4-dihydroxyphenyl)ethyl]-acetamide	HMDB
N-Acetyldopamine hydrobromide	HMDB

Chemical Formula

C₁₀H₁₃NO₃

Average Molecular Weight

195.2151

Monoisotopic Molecular Weight

195.089543287

IUPAC Name

N-[2-(3,4-dihydroxyphenyl)ethyl]ethanimidic acid

Traditional Name

N-[2-(3,4-dihydroxyphenyl)ethyl]ethanimidic acid

CAS Registry Number

2494-12-4

SMILES

CC(O)=NCCC1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C10H13NO3/c1-7(12)11-5-4-8-2-3-9(13)10(14)6-8/h2-3,6,13-14H,4-5H2,1H3,(H,11,12)

InChI Key

OFSAJYZMIPNPHE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0041943)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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	0.62 g/L	ALOGPS
logP	1.12	ALOGPS
logP	0.98	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	4.17	ChemAxon
pKa (Strongest Basic)	6.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	73.05 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	53.21 m³·mol⁻¹	ChemAxon
Polarizability	20.52 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	144.034	31661259
DarkChem	[M-H]-	140.683	31661259
DeepCCS	[M+H]+	142.754	30932474
DeepCCS	[M-H]-	140.359	30932474
DeepCCS	[M-2H]-	175.726	30932474
DeepCCS	[M+Na]+	150.404	30932474
AllCCS	[M+H]+	143.1	32859911
AllCCS	[M+H-H2O]+	139.0	32859911
AllCCS	[M+NH4]+	146.8	32859911
AllCCS	[M+Na]+	147.9	32859911
AllCCS	[M-H]-	144.3	32859911
AllCCS	[M+Na-2H]-	145.0	32859911
AllCCS	[M+HCOO]-	145.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.28 minutes	32390414
Predicted by Siyang on May 30, 2022	9.0405 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.84 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	725.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	251.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	87.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	150.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	57.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	296.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	270.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	326.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	608.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	226.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	776.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	169.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	206.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	429.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	305.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	155.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Acetyldopamine	CC(O)=NCCC1=CC(O)=C(O)C=C1	3176.8	Standard polar	33892256
N-Acetyldopamine	CC(O)=NCCC1=CC(O)=C(O)C=C1	1992.2	Standard non polar	33892256
N-Acetyldopamine	CC(O)=NCCC1=CC(O)=C(O)C=C1	1964.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Acetyldopamine,1TMS,isomer #1	CC(=NCCC1=CC=C(O)C(O)=C1)O[Si](C)(C)C	2026.2	Semi standard non polar	33892256
N-Acetyldopamine,1TMS,isomer #2	CC(O)=NCCC1=CC=C(O)C(O[Si](C)(C)C)=C1	1999.7	Semi standard non polar	33892256
N-Acetyldopamine,1TMS,isomer #3	CC(O)=NCCC1=CC=C(O[Si](C)(C)C)C(O)=C1	2004.2	Semi standard non polar	33892256
N-Acetyldopamine,2TMS,isomer #1	CC(=NCCC1=CC=C(O[Si](C)(C)C)C(O)=C1)O[Si](C)(C)C	1961.7	Semi standard non polar	33892256
N-Acetyldopamine,2TMS,isomer #2	CC(=NCCC1=CC=C(O)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C	1945.8	Semi standard non polar	33892256
N-Acetyldopamine,2TMS,isomer #3	CC(O)=NCCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	1990.2	Semi standard non polar	33892256
N-Acetyldopamine,3TMS,isomer #1	CC(=NCCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C	2001.8	Semi standard non polar	33892256
N-Acetyldopamine,1TBDMS,isomer #1	CC(=NCCC1=CC=C(O)C(O)=C1)O[Si](C)(C)C(C)(C)C	2249.9	Semi standard non polar	33892256
N-Acetyldopamine,1TBDMS,isomer #2	CC(O)=NCCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	2228.3	Semi standard non polar	33892256
N-Acetyldopamine,1TBDMS,isomer #3	CC(O)=NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	2233.3	Semi standard non polar	33892256
N-Acetyldopamine,2TBDMS,isomer #1	CC(=NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O[Si](C)(C)C(C)(C)C	2406.4	Semi standard non polar	33892256
N-Acetyldopamine,2TBDMS,isomer #2	CC(=NCCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	2396.0	Semi standard non polar	33892256
N-Acetyldopamine,2TBDMS,isomer #3	CC(O)=NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	2425.9	Semi standard non polar	33892256
N-Acetyldopamine,3TBDMS,isomer #1	CC(=NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	2607.4	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 - N-Acetyldopamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-5900000000-322baeb37e562f230d6e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyldopamine GC-MS (3 TMS) - 70eV, Positive	splash10-0002-2329000000-67034caa51f29fc1db94	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyldopamine 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyldopamine 10V, Positive-QTOF	splash10-0udj-0900000000-9d6d5d62affd310fe9da	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyldopamine 20V, Positive-QTOF	splash10-0udr-0900000000-6789a4a05a27ffc8c72e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyldopamine 40V, Positive-QTOF	splash10-0a73-7900000000-39cce604b533a5ea53da	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyldopamine 10V, Negative-QTOF	splash10-0006-0900000000-33688bbd5f6fa611ffac	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyldopamine 20V, Negative-QTOF	splash10-0udi-2900000000-0abff677c304f51b62c5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyldopamine 40V, Negative-QTOF	splash10-052f-9200000000-7dbb91adef85d3970a15	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyldopamine 10V, Negative-QTOF	splash10-0006-0900000000-aa47bc65a9bc174ac576	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyldopamine 20V, Negative-QTOF	splash10-0ff0-2900000000-b990a78ff0427d33066b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyldopamine 40V, Negative-QTOF	splash10-006x-9500000000-8b0884fc3dcbb60f7b8a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyldopamine 10V, Positive-QTOF	splash10-000i-0900000000-a264295a056435b1570b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyldopamine 20V, Positive-QTOF	splash10-0ktr-0900000000-7cbcd712f341a1542c87	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyldopamine 40V, Positive-QTOF	splash10-014i-7900000000-87e5ec45e15e5843ebe9	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111680

KNApSAcK ID

C00033243

Chemspider ID

90825

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

100526

PDB ID

Not Available

ChEBI ID

125678

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)

Not Available

General References

Jouve J, Herault J, Tournade H, Muh JP: Determination by high-performance liquid chromatography with electrochemical detection of free and conjugated N-acetyldopamine excretion in urine of children with neuroblastoma and nephroblastoma. J Chromatogr. 1992 Feb 7;574(1):9-15. [PubMed:1321164 ]
Elchisak MA, Hausner EA: Demonstration of N-acetyldopamine in human kidney and urine. Life Sci. 1984 Dec 17;35(25):2561-9. [PubMed:6513727 ]
Oxenkrug GF, Requintina PJ: N-acetyldopamine inhibits rat brain lipid peroxidation induced by lipopolysaccharide. Ann N Y Acad Sci. 2005 Aug;1053:394-9. doi: 10.1111/j.1749-6632.2005.tb00047.x. [PubMed:16179545 ]

Showing metabocard for N-Acetyldopamine (HMDB0041943)

MOL for HMDB0041943 (N-Acetyldopamine)

3D MOL for HMDB0041943 (N-Acetyldopamine)

3D SDF for HMDB0041943 (N-Acetyldopamine)

3D-SDF for HMDB0041943 (N-Acetyldopamine)

PDB for HMDB0041943 (N-Acetyldopamine)

3D PDB for HMDB0041943 (N-Acetyldopamine)

SMILES for HMDB0041943 (N-Acetyldopamine)

INCHI for HMDB0041943 (N-Acetyldopamine)

Structure for HMDB0041943 (N-Acetyldopamine)

3D Structure for HMDB0041943 (N-Acetyldopamine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra