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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:32:44 UTC

Update Date

2021-09-26 22:57:17 UTC

HMDB ID

HMDB0247540

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3,4-Dihydroxyphenylacetamidine

Description

3,4-Dihydroxyphenylacetamidine, also known as DHPAA, belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. Based on a literature review very few articles have been published on 3,4-Dihydroxyphenylacetamidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,4-dihydroxyphenylacetamidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,4-Dihydroxyphenylacetamidine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667   1.540   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.000   6.160   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      -1.334   3.850   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    4                                                            
CONECT   12    3                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
DHPAA	HMDB

Chemical Formula

C₈H₁₀N₂O₂

Average Molecular Weight

166.18

Monoisotopic Molecular Weight

166.07422757

IUPAC Name

2-(3,4-dihydroxyphenyl)ethanimidamide

Traditional Name

2-(3,4-dihydroxyphenyl)ethanimidamide

CAS Registry Number

Not Available

SMILES

NC(=N)CC1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C8H10N2O2/c9-8(10)4-5-1-2-6(11)7(12)3-5/h1-3,11-12H,4H2,(H3,9,10)

InChI Key

BUWZJWAQZANSHV-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
Carboximidamide
Carboxylic acid amidine
Amidine
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

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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
logP	0.09	ALOGPS
logP	-0.068	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	9.2	ChemAxon
pKa (Strongest Basic)	12.9	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	90.33 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	55.74 m³·mol⁻¹	ChemAxon
Polarizability	16.5 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
DeepCCS	[M+H]+	139.033	30932474
DeepCCS	[M-H]-	136.214	30932474
DeepCCS	[M-2H]-	172.536	30932474
DeepCCS	[M+Na]+	148.064	30932474
AllCCS	[M+H]+	136.2	32859911
AllCCS	[M+H-H2O]+	131.9	32859911
AllCCS	[M+NH4]+	140.3	32859911
AllCCS	[M+Na]+	141.4	32859911
AllCCS	[M-H]-	133.8	32859911
AllCCS	[M+Na-2H]-	134.8	32859911
AllCCS	[M+HCOO]-	136.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dihydroxyphenylacetamidine	NC(=N)CC1=CC(O)=C(O)C=C1	3302.6	Standard polar	33892256
3,4-Dihydroxyphenylacetamidine	NC(=N)CC1=CC(O)=C(O)C=C1	1923.8	Standard non polar	33892256
3,4-Dihydroxyphenylacetamidine	NC(=N)CC1=CC(O)=C(O)C=C1	1997.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dihydroxyphenylacetamidine,3TMS,isomer #1	C[Si](C)(C)NC(=N)CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2161.6	Semi standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,3TMS,isomer #1	C[Si](C)(C)NC(=N)CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	1932.9	Standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,3TMS,isomer #1	C[Si](C)(C)NC(=N)CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2541.7	Standard polar	33892256
3,4-Dihydroxyphenylacetamidine,3TMS,isomer #2	C[Si](C)(C)N=C(N)CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2019.0	Semi standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,3TMS,isomer #2	C[Si](C)(C)N=C(N)CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	1846.7	Standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,3TMS,isomer #2	C[Si](C)(C)N=C(N)CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2819.6	Standard polar	33892256
3,4-Dihydroxyphenylacetamidine,3TMS,isomer #3	C[Si](C)(C)OC1=CC(CC(=N)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	2103.0	Semi standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,3TMS,isomer #3	C[Si](C)(C)OC1=CC(CC(=N)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	2124.2	Standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,3TMS,isomer #3	C[Si](C)(C)OC1=CC(CC(=N)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	2579.4	Standard polar	33892256
3,4-Dihydroxyphenylacetamidine,3TMS,isomer #4	C[Si](C)(C)N=C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)N[Si](C)(C)C	2026.6	Semi standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,3TMS,isomer #4	C[Si](C)(C)N=C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)N[Si](C)(C)C	2016.2	Standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,3TMS,isomer #4	C[Si](C)(C)N=C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)N[Si](C)(C)C	2632.8	Standard polar	33892256
3,4-Dihydroxyphenylacetamidine,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CC(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1O	2129.5	Semi standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CC(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1O	2121.4	Standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CC(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1O	2513.8	Standard polar	33892256
3,4-Dihydroxyphenylacetamidine,3TMS,isomer #6	C[Si](C)(C)N=C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)N[Si](C)(C)C	2044.9	Semi standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,3TMS,isomer #6	C[Si](C)(C)N=C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)N[Si](C)(C)C	2013.4	Standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,3TMS,isomer #6	C[Si](C)(C)N=C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)N[Si](C)(C)C	2540.8	Standard polar	33892256
3,4-Dihydroxyphenylacetamidine,3TMS,isomer #7	C[Si](C)(C)N=C(CC1=CC=C(O)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C	2179.9	Semi standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,3TMS,isomer #7	C[Si](C)(C)N=C(CC1=CC=C(O)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C	2220.4	Standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,3TMS,isomer #7	C[Si](C)(C)N=C(CC1=CC=C(O)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C	2542.7	Standard polar	33892256
3,4-Dihydroxyphenylacetamidine,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CC(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	2156.8	Semi standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CC(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	2126.2	Standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CC(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	2306.5	Standard polar	33892256
3,4-Dihydroxyphenylacetamidine,4TMS,isomer #2	C[Si](C)(C)N=C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N[Si](C)(C)C	2081.5	Semi standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,4TMS,isomer #2	C[Si](C)(C)N=C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N[Si](C)(C)C	1953.2	Standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,4TMS,isomer #2	C[Si](C)(C)N=C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N[Si](C)(C)C	2346.6	Standard polar	33892256
3,4-Dihydroxyphenylacetamidine,4TMS,isomer #3	C[Si](C)(C)N=C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	2142.2	Semi standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,4TMS,isomer #3	C[Si](C)(C)N=C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	2204.2	Standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,4TMS,isomer #3	C[Si](C)(C)N=C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	2339.4	Standard polar	33892256
3,4-Dihydroxyphenylacetamidine,4TMS,isomer #4	C[Si](C)(C)N=C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C	2154.9	Semi standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,4TMS,isomer #4	C[Si](C)(C)N=C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C	2194.5	Standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,4TMS,isomer #4	C[Si](C)(C)N=C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C	2285.7	Standard polar	33892256
3,4-Dihydroxyphenylacetamidine,5TMS,isomer #1	C[Si](C)(C)N=C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	2215.7	Semi standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,5TMS,isomer #1	C[Si](C)(C)N=C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	2112.3	Standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,5TMS,isomer #1	C[Si](C)(C)N=C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	2119.4	Standard polar	33892256
3,4-Dihydroxyphenylacetamidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	2879.4	Semi standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	2566.9	Standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	2740.0	Standard polar	33892256
3,4-Dihydroxyphenylacetamidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	2735.2	Semi standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	2452.3	Standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3046.1	Standard polar	33892256
3,4-Dihydroxyphenylacetamidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(CC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	2825.9	Semi standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(CC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	2747.7	Standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(CC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	2750.6	Standard polar	33892256
3,4-Dihydroxyphenylacetamidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)N[Si](C)(C)C(C)(C)C	2734.8	Semi standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)N[Si](C)(C)C(C)(C)C	2600.1	Standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)N[Si](C)(C)C(C)(C)C	2745.2	Standard polar	33892256
3,4-Dihydroxyphenylacetamidine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O	2866.5	Semi standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O	2741.3	Standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O	2712.8	Standard polar	33892256
3,4-Dihydroxyphenylacetamidine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)N[Si](C)(C)C(C)(C)C	2768.7	Semi standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)N[Si](C)(C)C(C)(C)C	2583.7	Standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)N[Si](C)(C)C(C)(C)C	2708.5	Standard polar	33892256
3,4-Dihydroxyphenylacetamidine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(CC1=CC=C(O)C(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2821.0	Semi standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(CC1=CC=C(O)C(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2749.2	Standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(CC1=CC=C(O)C(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2661.1	Standard polar	33892256
3,4-Dihydroxyphenylacetamidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3077.9	Semi standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2877.7	Standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2644.6	Standard polar	33892256
3,4-Dihydroxyphenylacetamidine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N[Si](C)(C)C(C)(C)C	2944.5	Semi standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N[Si](C)(C)C(C)(C)C	2645.1	Standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N[Si](C)(C)C(C)(C)C	2689.2	Standard polar	33892256
3,4-Dihydroxyphenylacetamidine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3024.2	Semi standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2915.4	Standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2667.7	Standard polar	33892256
3,4-Dihydroxyphenylacetamidine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3050.0	Semi standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2892.3	Standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2627.2	Standard polar	33892256
3,4-Dihydroxyphenylacetamidine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3260.9	Semi standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2937.9	Standard non polar	33892256
3,4-Dihydroxyphenylacetamidine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2612.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxyphenylacetamidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-2900000000-18b2f483f92d9ad01b0a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxyphenylacetamidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxyphenylacetamidine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxyphenylacetamidine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxyphenylacetamidine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxyphenylacetamidine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxyphenylacetamidine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxyphenylacetamidine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxyphenylacetamidine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxyphenylacetamidine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxyphenylacetamidine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxyphenylacetamidine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxyphenylacetamidine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxyphenylacetamidine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxyphenylacetamidine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxyphenylacetamidine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxyphenylacetamidine GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxyphenylacetamidine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxyphenylacetamidine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxyphenylacetamidine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxyphenylacetamidine GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxyphenylacetamidine GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxyphenylacetamidine GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxyphenylacetamidine GC-MS (TBDMS_2_7) - 70eV, Positive	Not Available	2021-11-03	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 - 3,4-Dihydroxyphenylacetamidine 10V, Positive-QTOF	splash10-0udi-0900000000-39363fcf85decd759752	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylacetamidine 20V, Positive-QTOF	splash10-0ul3-2900000000-5b0f22e67ab13835d2c6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylacetamidine 40V, Positive-QTOF	splash10-0a4i-9700000000-0430d25edfdf0b2cf763	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylacetamidine 10V, Negative-QTOF	splash10-01b9-0900000000-ff90ded7231864b4b04f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylacetamidine 20V, Negative-QTOF	splash10-006x-9500000000-2fab15ce800d3daff3f8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylacetamidine 40V, Negative-QTOF	splash10-0006-9100000000-e08f83d98bacd7f5fce0	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

119660

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135869

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 3,4-Dihydroxyphenylacetamidine (HMDB0247540)

MOL for HMDB0247540 (3,4-Dihydroxyphenylacetamidine)

3D MOL for HMDB0247540 (3,4-Dihydroxyphenylacetamidine)

3D SDF for HMDB0247540 (3,4-Dihydroxyphenylacetamidine)

3D-SDF for HMDB0247540 (3,4-Dihydroxyphenylacetamidine)

PDB for HMDB0247540 (3,4-Dihydroxyphenylacetamidine)

3D PDB for HMDB0247540 (3,4-Dihydroxyphenylacetamidine)

SMILES for HMDB0247540 (3,4-Dihydroxyphenylacetamidine)

INCHI for HMDB0247540 (3,4-Dihydroxyphenylacetamidine)

Structure for HMDB0247540 (3,4-Dihydroxyphenylacetamidine)

3D Structure for HMDB0247540 (3,4-Dihydroxyphenylacetamidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra