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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:52:16 UTC

Update Date

2023-02-21 17:22:41 UTC

HMDB ID

HMDB0032852

Secondary Accession Numbers

HMDB32852

Metabolite Identification

Common Name

2-(Ethylamino)-4,5-dihydroxybenzamide

Description

2-(Ethylamino)-4,5-dihydroxybenzamide belongs to the class of organic compounds known as anthranilamides. These are aromatic compound containing a benzene carboxamide moiety that carries an amine group at the 2-position of the benzene ring. 2-(Ethylamino)-4,5-dihydroxybenzamide has been detected, but not quantified in, herbs and spices. This could make 2-(ethylamino)-4,5-dihydroxybenzamide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-(Ethylamino)-4,5-dihydroxybenzamide.

Structure

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


  Mrv0541 02241218392D          

 14 14  0  0  0  0            999 V2000
    1.5737   -0.1636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9140   -0.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1718   -0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5718   -0.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2301   -0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2301    0.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5718    1.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1718    0.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8316    1.0734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9723   -0.5759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9723    1.0734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9346   -1.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599    0.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723    1.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032852

> <DATABASE_NAME>
hmdb

> <SMILES>
CCNC1=CC(O)=C(O)C=C1C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O3/c1-2-11-6-4-8(13)7(12)3-5(6)9(10)14/h3-4,11-13H,2H2,1H3,(H2,10,14)

> <INCHI_KEY>
VAWDXOCBSZJIEL-UHFFFAOYSA-N

> <FORMULA>
C9H12N2O3

> <MOLECULAR_WEIGHT>
196.2032

> <EXACT_MASS>
196.08479226

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.748980277953084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(ethylamino)-4,5-dihydroxybenzamide

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.696341549

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.655126973174934

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.790132507409677

> <JCHEM_PKA_STRONGEST_BASIC>
3.987211336926832

> <JCHEM_POLAR_SURFACE_AREA>
95.58000000000001

> <JCHEM_REFRACTIVITY>
54.040600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(ethylamino)-4,5-dihydroxybenzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0       2.938  -0.305   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.706  -1.075   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.321  -0.305   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.067  -1.075   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.296  -0.305   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.296   1.234   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.067   2.004   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.321   1.234   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.552   2.004   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -3.682  -1.075   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -3.682   2.004   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.745  -2.614   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.912   1.280   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.682   2.614   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    3    7    9                                                  
CONECT    9    8   13                                                       
CONECT   10    5                                                            
CONECT   11    6                                                            
CONECT   12    2                                                            
CONECT   13    9   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0032852
HETATM    1  C1  UNL     1       2.966  -1.157   0.459  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.755  -0.293  -0.767  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.677   0.685  -0.532  1.00  0.00           N  
HETATM    4  C3  UNL     1       0.348   0.233  -0.316  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.057  -1.132  -0.428  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.223  -1.625  -0.246  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.436  -3.002  -0.375  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.272  -0.786   0.056  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.562  -1.271   0.240  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.993   0.556   0.167  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.699   1.056  -0.016  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.516   2.490   0.136  1.00  0.00           C  
HETATM   13  N2  UNL     1      -1.669   3.289   0.446  1.00  0.00           N  
HETATM   14  O3  UNL     1       0.583   3.074   0.015  1.00  0.00           O  
HETATM   15  H1  UNL     1       3.031  -2.233   0.242  1.00  0.00           H  
HETATM   16  H2  UNL     1       2.126  -0.951   1.177  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.886  -0.814   1.007  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.687   0.271  -0.940  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.493  -0.935  -1.644  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.995   1.660  -0.551  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.877  -1.785  -0.670  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.308  -3.442  -0.263  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.810  -2.237   0.169  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.836   1.211   0.408  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.642   3.943   1.243  1.00  0.00           H  
HETATM   26  H12 UNL     1      -2.514   3.194  -0.141  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20
CONECT    4    5    5   11
CONECT    5    6   21
CONECT    6    7    8    8
CONECT    7   22
CONECT    8    9   10
CONECT    9   23
CONECT   10   11   11   24
CONECT   11   12
CONECT   12   13   14   14
CONECT   13   25   26
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-(ethylamino)-4,5-Dihydroxybenzamide, 9ci	HMDB
2-(Ethylamino)-4,5-dihydroxybenzene-1-carboximidate	Generator

Chemical Formula

C₉H₁₂N₂O₃

Average Molecular Weight

196.2032

Monoisotopic Molecular Weight

196.08479226

IUPAC Name

2-(ethylamino)-4,5-dihydroxybenzamide

Traditional Name

2-(ethylamino)-4,5-dihydroxybenzamide

CAS Registry Number

127793-87-7

SMILES

CCNC1=CC(O)=C(O)C=C1C(N)=O

InChI Identifier

InChI=1S/C9H12N2O3/c1-2-11-6-4-8(13)7(12)3-5(6)9(10)14/h3-4,11-13H,2H2,1H3,(H2,10,14)

InChI Key

VAWDXOCBSZJIEL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthranilamides. These are aromatic compound containing a benzene carboxamide moiety that carries an amine group at the 2-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Anthranilamides

Alternative Parents

Substituents

Aminobenzamide
Anthranilamide
Aminobenzoic acid or derivatives
2-aminobenzamide
P-aminophenol
M-aminophenol
Aminophenol
Benzoyl
Catechol
Phenylalkylamine
Aniline or substituted anilines
1-hydroxy-2-unsubstituted benzenoid
Phenol
Secondary aliphatic/aromatic amine
Vinylogous amide
Amino acid or derivatives
Carboxamide group
Primary carboxylic acid amide
Carboxylic acid derivative
Secondary amine
Organonitrogen compound
Hydrocarbon derivative
Amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032852)
Cytoplasm (HMDB: HMDB0032852)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032852)

Source

Exogenous

Food

Food (HMDB: HMDB0032852)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0032852)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0032852)

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	1612 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.34 g/L	ALOGPS
logP	0.63	ALOGPS
logP	0.7	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	8.79	ChemAxon
pKa (Strongest Basic)	3.99	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	95.58 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	54.04 m³·mol⁻¹	ChemAxon
Polarizability	19.75 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]+	143.67	31661259
DarkChem	[M-H]-	142.043	31661259
DeepCCS	[M+H]+	146.409	30932474
DeepCCS	[M-H]-	144.051	30932474
DeepCCS	[M-2H]-	178.916	30932474
DeepCCS	[M+Na]+	154.51	30932474
AllCCS	[M+H]+	143.5	32859911
AllCCS	[M+H-H2O]+	139.4	32859911
AllCCS	[M+NH4]+	147.3	32859911
AllCCS	[M+Na]+	148.4	32859911
AllCCS	[M-H]-	141.7	32859911
AllCCS	[M+Na-2H]-	142.4	32859911
AllCCS	[M+HCOO]-	143.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(Ethylamino)-4,5-dihydroxybenzamide	CCNC1=CC(O)=C(O)C=C1C(N)=O	3289.9	Standard polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide	CCNC1=CC(O)=C(O)C=C1C(N)=O	2152.0	Standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide	CCNC1=CC(O)=C(O)C=C1C(N)=O	2125.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-(Ethylamino)-4,5-dihydroxybenzamide,1TMS,isomer #1	CCNC1=CC(O[Si](C)(C)C)=C(O)C=C1C(N)=O	2129.1	Semi standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,1TMS,isomer #2	CCNC1=CC(O)=C(O[Si](C)(C)C)C=C1C(N)=O	2103.6	Semi standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,1TMS,isomer #3	CCNC1=CC(O)=C(O)C=C1C(=O)N[Si](C)(C)C	2183.6	Semi standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,1TMS,isomer #4	CCN(C1=CC(O)=C(O)C=C1C(N)=O)[Si](C)(C)C	2093.2	Semi standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,2TMS,isomer #1	CCNC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C1C(N)=O	2153.8	Semi standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,2TMS,isomer #2	CCNC1=CC(O[Si](C)(C)C)=C(O)C=C1C(=O)N[Si](C)(C)C	2154.4	Semi standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,2TMS,isomer #3	CCN(C1=CC(O[Si](C)(C)C)=C(O)C=C1C(N)=O)[Si](C)(C)C	2079.8	Semi standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,2TMS,isomer #4	CCNC1=CC(O)=C(O[Si](C)(C)C)C=C1C(=O)N[Si](C)(C)C	2153.8	Semi standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,2TMS,isomer #5	CCN(C1=CC(O)=C(O[Si](C)(C)C)C=C1C(N)=O)[Si](C)(C)C	2076.1	Semi standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,2TMS,isomer #6	CCN(C1=CC(O)=C(O)C=C1C(=O)N[Si](C)(C)C)[Si](C)(C)C	2139.3	Semi standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,2TMS,isomer #7	CCNC1=CC(O)=C(O)C=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C	2255.1	Semi standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TMS,isomer #1	CCNC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C1C(=O)N[Si](C)(C)C	2230.1	Semi standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TMS,isomer #1	CCNC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C1C(=O)N[Si](C)(C)C	2218.6	Standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TMS,isomer #2	CCN(C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C1C(N)=O)[Si](C)(C)C	2134.1	Semi standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TMS,isomer #2	CCN(C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C1C(N)=O)[Si](C)(C)C	2144.2	Standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TMS,isomer #3	CCN(C1=CC(O[Si](C)(C)C)=C(O)C=C1C(=O)N[Si](C)(C)C)[Si](C)(C)C	2148.6	Semi standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TMS,isomer #3	CCN(C1=CC(O[Si](C)(C)C)=C(O)C=C1C(=O)N[Si](C)(C)C)[Si](C)(C)C	2333.7	Standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TMS,isomer #4	CCNC1=CC(O[Si](C)(C)C)=C(O)C=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C	2219.7	Semi standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TMS,isomer #4	CCNC1=CC(O[Si](C)(C)C)=C(O)C=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C	2299.8	Standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TMS,isomer #5	CCN(C1=CC(O)=C(O[Si](C)(C)C)C=C1C(=O)N[Si](C)(C)C)[Si](C)(C)C	2154.6	Semi standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TMS,isomer #5	CCN(C1=CC(O)=C(O[Si](C)(C)C)C=C1C(=O)N[Si](C)(C)C)[Si](C)(C)C	2345.5	Standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TMS,isomer #6	CCNC1=CC(O)=C(O[Si](C)(C)C)C=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C	2216.1	Semi standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TMS,isomer #6	CCNC1=CC(O)=C(O[Si](C)(C)C)C=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C	2304.7	Standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TMS,isomer #7	CCN(C1=CC(O)=C(O)C=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2224.1	Semi standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TMS,isomer #7	CCN(C1=CC(O)=C(O)C=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2392.7	Standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,4TMS,isomer #1	CCN(C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C1C(=O)N[Si](C)(C)C)[Si](C)(C)C	2244.7	Semi standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,4TMS,isomer #1	CCN(C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C1C(=O)N[Si](C)(C)C)[Si](C)(C)C	2214.9	Standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,4TMS,isomer #2	CCNC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C	2299.9	Semi standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,4TMS,isomer #2	CCNC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C	2225.8	Standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,4TMS,isomer #3	CCN(C1=CC(O[Si](C)(C)C)=C(O)C=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2193.3	Semi standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,4TMS,isomer #3	CCN(C1=CC(O[Si](C)(C)C)=C(O)C=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2327.0	Standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,4TMS,isomer #4	CCN(C1=CC(O)=C(O[Si](C)(C)C)C=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2195.6	Semi standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,4TMS,isomer #4	CCN(C1=CC(O)=C(O[Si](C)(C)C)C=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2350.8	Standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,5TMS,isomer #1	CCN(C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2286.3	Semi standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,5TMS,isomer #1	CCN(C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2223.8	Standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,1TBDMS,isomer #1	CCNC1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C1C(N)=O	2403.6	Semi standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,1TBDMS,isomer #2	CCNC1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C1C(N)=O	2374.9	Semi standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,1TBDMS,isomer #3	CCNC1=CC(O)=C(O)C=C1C(=O)N[Si](C)(C)C(C)(C)C	2462.0	Semi standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,1TBDMS,isomer #4	CCN(C1=CC(O)=C(O)C=C1C(N)=O)[Si](C)(C)C(C)(C)C	2369.6	Semi standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,2TBDMS,isomer #1	CCNC1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1C(N)=O	2663.7	Semi standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,2TBDMS,isomer #2	CCNC1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C1C(=O)N[Si](C)(C)C(C)(C)C	2658.6	Semi standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,2TBDMS,isomer #3	CCN(C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C1C(N)=O)[Si](C)(C)C(C)(C)C	2621.3	Semi standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,2TBDMS,isomer #4	CCNC1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)N[Si](C)(C)C(C)(C)C	2650.4	Semi standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,2TBDMS,isomer #5	CCN(C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C1C(N)=O)[Si](C)(C)C(C)(C)C	2606.5	Semi standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,2TBDMS,isomer #6	CCN(C1=CC(O)=C(O)C=C1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2657.6	Semi standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,2TBDMS,isomer #7	CCNC1=CC(O)=C(O)C=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2740.0	Semi standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TBDMS,isomer #1	CCNC1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)N[Si](C)(C)C(C)(C)C	2892.5	Semi standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TBDMS,isomer #1	CCNC1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)N[Si](C)(C)C(C)(C)C	2839.5	Standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TBDMS,isomer #2	CCN(C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1C(N)=O)[Si](C)(C)C(C)(C)C	2798.3	Semi standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TBDMS,isomer #2	CCN(C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1C(N)=O)[Si](C)(C)C(C)(C)C	2711.5	Standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TBDMS,isomer #3	CCN(C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2833.0	Semi standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TBDMS,isomer #3	CCN(C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2875.3	Standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TBDMS,isomer #4	CCNC1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2916.3	Semi standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TBDMS,isomer #4	CCNC1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2899.4	Standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TBDMS,isomer #5	CCN(C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2831.3	Semi standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TBDMS,isomer #5	CCN(C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2876.4	Standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TBDMS,isomer #6	CCNC1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2909.5	Semi standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TBDMS,isomer #6	CCNC1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2897.8	Standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TBDMS,isomer #7	CCN(C1=CC(O)=C(O)C=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2893.9	Semi standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TBDMS,isomer #7	CCN(C1=CC(O)=C(O)C=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2932.9	Standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,4TBDMS,isomer #1	CCN(C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3038.7	Semi standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,4TBDMS,isomer #1	CCN(C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2895.9	Standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,4TBDMS,isomer #2	CCNC1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3146.2	Semi standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,4TBDMS,isomer #2	CCNC1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2983.0	Standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,4TBDMS,isomer #3	CCN(C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3063.8	Semi standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,4TBDMS,isomer #3	CCN(C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3043.2	Standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,4TBDMS,isomer #4	CCN(C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3058.7	Semi standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,4TBDMS,isomer #4	CCN(C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3044.0	Standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,5TBDMS,isomer #1	CCN(C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3255.1	Semi standard non polar	33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,5TBDMS,isomer #1	CCN(C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3040.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(Ethylamino)-4,5-dihydroxybenzamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fus-0900000000-6359e9732da7cb7555f9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(Ethylamino)-4,5-dihydroxybenzamide GC-MS (2 TMS) - 70eV, Positive	splash10-00b9-5098000000-01ee44420257a9561b00	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(Ethylamino)-4,5-dihydroxybenzamide 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 - 2-(Ethylamino)-4,5-dihydroxybenzamide 10V, Positive-QTOF	splash10-0002-0900000000-cb4008f18cf4aaf50b09	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Ethylamino)-4,5-dihydroxybenzamide 20V, Positive-QTOF	splash10-0ue9-0900000000-5867a53345dd89c2aef1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Ethylamino)-4,5-dihydroxybenzamide 40V, Positive-QTOF	splash10-0kna-4900000000-6ec0a1cb769cda72bdd0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Ethylamino)-4,5-dihydroxybenzamide 10V, Negative-QTOF	splash10-0002-0900000000-9f71b2740c0382a9b82f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Ethylamino)-4,5-dihydroxybenzamide 20V, Negative-QTOF	splash10-0udj-2900000000-84db2f2d698d972ea641	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Ethylamino)-4,5-dihydroxybenzamide 40V, Negative-QTOF	splash10-0006-9300000000-668d3b1cad21b18670f6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Ethylamino)-4,5-dihydroxybenzamide 10V, Negative-QTOF	splash10-0002-0900000000-3ea470ce2c140d3798a4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Ethylamino)-4,5-dihydroxybenzamide 20V, Negative-QTOF	splash10-0002-1900000000-a3fabbeaf38e7b1f0ea7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Ethylamino)-4,5-dihydroxybenzamide 40V, Negative-QTOF	splash10-0006-9100000000-e05adf90740cb14aa0cb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Ethylamino)-4,5-dihydroxybenzamide 10V, Positive-QTOF	splash10-0002-0900000000-5d9aa7bfa97a880b4afe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Ethylamino)-4,5-dihydroxybenzamide 20V, Positive-QTOF	splash10-0ue9-0900000000-544befa69147a58dbd4a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Ethylamino)-4,5-dihydroxybenzamide 40V, Positive-QTOF	splash10-05fu-9800000000-73b24664aab8c2492538	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

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

FDB010829

KNApSAcK ID

C00056781

Chemspider ID

8505756

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10330295

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1832111

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-(Ethylamino)-4,5-dihydroxybenzamide (HMDB0032852)

MOL for HMDB0032852 (2-(Ethylamino)-4,5-dihydroxybenzamide)

3D MOL for HMDB0032852 (2-(Ethylamino)-4,5-dihydroxybenzamide)

3D SDF for HMDB0032852 (2-(Ethylamino)-4,5-dihydroxybenzamide)

3D-SDF for HMDB0032852 (2-(Ethylamino)-4,5-dihydroxybenzamide)

PDB for HMDB0032852 (2-(Ethylamino)-4,5-dihydroxybenzamide)

3D PDB for HMDB0032852 (2-(Ethylamino)-4,5-dihydroxybenzamide)

SMILES for HMDB0032852 (2-(Ethylamino)-4,5-dihydroxybenzamide)

INCHI for HMDB0032852 (2-(Ethylamino)-4,5-dihydroxybenzamide)

Structure for HMDB0032852 (2-(Ethylamino)-4,5-dihydroxybenzamide)

3D Structure for HMDB0032852 (2-(Ethylamino)-4,5-dihydroxybenzamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra