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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:49:45 UTC

Update Date

2023-02-21 17:24:29 UTC

HMDB ID

HMDB0034900

Secondary Accession Numbers

HMDB34900

Metabolite Identification

Common Name

2-(1,2-Diamino-1-propenyl)phenol

Description

2-(1,2-Diamino-1-propenyl)phenol belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. 2-(1,2-Diamino-1-propenyl)phenol has been detected, but not quantified in, crustaceans. This could make 2-(1,2-diamino-1-propenyl)phenol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-(1,2-Diamino-1-propenyl)phenol.

Structure

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

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  C   UNK     0      -3.333   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.333  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.671  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.671   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.001   0.767   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.663   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.998   0.000   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.663   2.310   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       3.333   0.770   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.998  -1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.663  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6    7                                                  
CONECT    6    1    5                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7   10   11                                                  
CONECT    9    7                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    4                                                            
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
1,2-diamino-1-(2-Hydroxyphenyl)propene	HMDB

Chemical Formula

C₉H₁₂N₂O

Average Molecular Weight

164.2044

Monoisotopic Molecular Weight

164.094963016

IUPAC Name

2-[(1Z)-1,2-diaminoprop-1-en-1-yl]phenol

Traditional Name

2-[(1Z)-1,2-diaminoprop-1-en-1-yl]phenol

CAS Registry Number

173559-57-4

SMILES

C\C(N)=C(\N)C1=CC=CC=C1O

InChI Identifier

InChI=1S/C9H12N2O/c1-6(10)9(11)7-4-2-3-5-8(7)12/h2-5,12H,10-11H2,1H3/b9-6-

InChI Key

OULZGBBYEVBHQQ-TWGQIWQCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-4-unsubstituted benzenoids

Direct Parent

1-hydroxy-4-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Enamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034900)
Cytoplasm (HMDB: HMDB0034900)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034900)

Source

Exogenous

Food

Food (HMDB: HMDB0034900)

Aquatic origin

Crustacean

Crustaceans (FooDB: FOOD00862)

Endogenous

Animal

Animal (HMDB: HMDB0034900)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034900)

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	2.32 g/L	ALOGPS
logP	0.65	ALOGPS
logP	-0.14	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	8.71	ChemAxon
pKa (Strongest Basic)	5.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	72.27 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	50.73 m³·mol⁻¹	ChemAxon
Polarizability	17.52 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
DeepCCS	[M+H]+	143.648	30932474
DeepCCS	[M-H]-	141.29	30932474
DeepCCS	[M-2H]-	176.573	30932474
DeepCCS	[M+Na]+	151.976	30932474
AllCCS	[M+H]+	136.5	32859911
AllCCS	[M+H-H2O]+	132.1	32859911
AllCCS	[M+NH4]+	140.6	32859911
AllCCS	[M+Na]+	141.8	32859911
AllCCS	[M-H]-	135.0	32859911
AllCCS	[M+Na-2H]-	136.2	32859911
AllCCS	[M+HCOO]-	137.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(1,2-Diamino-1-propenyl)phenol	C\C(N)=C(\N)C1=CC=CC=C1O	2603.0	Standard polar	33892256
2-(1,2-Diamino-1-propenyl)phenol	C\C(N)=C(\N)C1=CC=CC=C1O	1722.1	Standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol	C\C(N)=C(\N)C1=CC=CC=C1O	1752.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-(1,2-Diamino-1-propenyl)phenol,1TMS,isomer #1	C/C(N)=C(/N)C1=CC=CC=C1O[Si](C)(C)C	1832.6	Semi standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,1TMS,isomer #2	C/C(N[Si](C)(C)C)=C(/N)C1=CC=CC=C1O	1827.2	Semi standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,1TMS,isomer #3	C/C(N)=C(/N[Si](C)(C)C)C1=CC=CC=C1O	1810.8	Semi standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,2TMS,isomer #1	C/C(N[Si](C)(C)C)=C(/N)C1=CC=CC=C1O[Si](C)(C)C	1945.9	Semi standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,2TMS,isomer #1	C/C(N[Si](C)(C)C)=C(/N)C1=CC=CC=C1O[Si](C)(C)C	1796.1	Standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,2TMS,isomer #2	C/C(N)=C(/N[Si](C)(C)C)C1=CC=CC=C1O[Si](C)(C)C	1908.2	Semi standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,2TMS,isomer #2	C/C(N)=C(/N[Si](C)(C)C)C1=CC=CC=C1O[Si](C)(C)C	1764.5	Standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,2TMS,isomer #3	C/C(N[Si](C)(C)C)=C(/N[Si](C)(C)C)C1=CC=CC=C1O	1893.0	Semi standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,2TMS,isomer #3	C/C(N[Si](C)(C)C)=C(/N[Si](C)(C)C)C1=CC=CC=C1O	1845.2	Standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,2TMS,isomer #4	C/C(=C(/N)C1=CC=CC=C1O)N([Si](C)(C)C)[Si](C)(C)C	1915.4	Semi standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,2TMS,isomer #4	C/C(=C(/N)C1=CC=CC=C1O)N([Si](C)(C)C)[Si](C)(C)C	1961.1	Standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,2TMS,isomer #5	C/C(N)=C(\C1=CC=CC=C1O)N([Si](C)(C)C)[Si](C)(C)C	1802.3	Semi standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,2TMS,isomer #5	C/C(N)=C(\C1=CC=CC=C1O)N([Si](C)(C)C)[Si](C)(C)C	1857.5	Standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,3TMS,isomer #1	C/C(N[Si](C)(C)C)=C(/N[Si](C)(C)C)C1=CC=CC=C1O[Si](C)(C)C	1977.3	Semi standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,3TMS,isomer #1	C/C(N[Si](C)(C)C)=C(/N[Si](C)(C)C)C1=CC=CC=C1O[Si](C)(C)C	1878.3	Standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,3TMS,isomer #2	C/C(=C(/N)C1=CC=CC=C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2016.8	Semi standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,3TMS,isomer #2	C/C(=C(/N)C1=CC=CC=C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1932.9	Standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,3TMS,isomer #3	C/C(N)=C(\C1=CC=CC=C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1898.7	Semi standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,3TMS,isomer #3	C/C(N)=C(\C1=CC=CC=C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1865.9	Standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,3TMS,isomer #4	C/C(=C(/N[Si](C)(C)C)C1=CC=CC=C1O)N([Si](C)(C)C)[Si](C)(C)C	1981.3	Semi standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,3TMS,isomer #4	C/C(=C(/N[Si](C)(C)C)C1=CC=CC=C1O)N([Si](C)(C)C)[Si](C)(C)C	2001.8	Standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,3TMS,isomer #5	C/C(N[Si](C)(C)C)=C(\C1=CC=CC=C1O)N([Si](C)(C)C)[Si](C)(C)C	1885.7	Semi standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,3TMS,isomer #5	C/C(N[Si](C)(C)C)=C(\C1=CC=CC=C1O)N([Si](C)(C)C)[Si](C)(C)C	1982.5	Standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,4TMS,isomer #1	C/C(=C(/N[Si](C)(C)C)C1=CC=CC=C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2056.7	Semi standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,4TMS,isomer #1	C/C(=C(/N[Si](C)(C)C)C1=CC=CC=C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1951.4	Standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,4TMS,isomer #2	C/C(N[Si](C)(C)C)=C(\C1=CC=CC=C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1988.6	Semi standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,4TMS,isomer #2	C/C(N[Si](C)(C)C)=C(\C1=CC=CC=C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2010.9	Standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,4TMS,isomer #3	C/C(=C(\C1=CC=CC=C1O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1974.0	Semi standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,4TMS,isomer #3	C/C(=C(\C1=CC=CC=C1O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2179.2	Standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,5TMS,isomer #1	C/C(=C(\C1=CC=CC=C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2138.7	Semi standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,5TMS,isomer #1	C/C(=C(\C1=CC=CC=C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2143.4	Standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,1TBDMS,isomer #1	C/C(N)=C(/N)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C	2051.0	Semi standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,1TBDMS,isomer #2	C/C(N[Si](C)(C)C(C)(C)C)=C(/N)C1=CC=CC=C1O	2058.4	Semi standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,1TBDMS,isomer #3	C/C(N)=C(/N[Si](C)(C)C(C)(C)C)C1=CC=CC=C1O	2032.8	Semi standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,2TBDMS,isomer #1	C/C(N[Si](C)(C)C(C)(C)C)=C(/N)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C	2401.6	Semi standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,2TBDMS,isomer #1	C/C(N[Si](C)(C)C(C)(C)C)=C(/N)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C	2249.7	Standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,2TBDMS,isomer #2	C/C(N)=C(/N[Si](C)(C)C(C)(C)C)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C	2347.4	Semi standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,2TBDMS,isomer #2	C/C(N)=C(/N[Si](C)(C)C(C)(C)C)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C	2209.4	Standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,2TBDMS,isomer #3	C/C(N[Si](C)(C)C(C)(C)C)=C(/N[Si](C)(C)C(C)(C)C)C1=CC=CC=C1O	2367.5	Semi standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,2TBDMS,isomer #3	C/C(N[Si](C)(C)C(C)(C)C)=C(/N[Si](C)(C)C(C)(C)C)C1=CC=CC=C1O	2286.8	Standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,2TBDMS,isomer #4	C/C(=C(/N)C1=CC=CC=C1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2383.3	Semi standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,2TBDMS,isomer #4	C/C(=C(/N)C1=CC=CC=C1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2354.3	Standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,2TBDMS,isomer #5	C/C(N)=C(\C1=CC=CC=C1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2262.6	Semi standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,2TBDMS,isomer #5	C/C(N)=C(\C1=CC=CC=C1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2261.9	Standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,3TBDMS,isomer #1	C/C(N[Si](C)(C)C(C)(C)C)=C(/N[Si](C)(C)C(C)(C)C)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C	2678.0	Semi standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,3TBDMS,isomer #1	C/C(N[Si](C)(C)C(C)(C)C)=C(/N[Si](C)(C)C(C)(C)C)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C	2504.3	Standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,3TBDMS,isomer #2	C/C(=C(/N)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2714.4	Semi standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,3TBDMS,isomer #2	C/C(=C(/N)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2586.5	Standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,3TBDMS,isomer #3	C/C(N)=C(\C1=CC=CC=C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2570.3	Semi standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,3TBDMS,isomer #3	C/C(N)=C(\C1=CC=CC=C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2454.4	Standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,3TBDMS,isomer #4	C/C(=C(/N[Si](C)(C)C(C)(C)C)C1=CC=CC=C1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2667.4	Semi standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,3TBDMS,isomer #4	C/C(=C(/N[Si](C)(C)C(C)(C)C)C1=CC=CC=C1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2635.7	Standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,3TBDMS,isomer #5	C/C(N[Si](C)(C)C(C)(C)C)=C(\C1=CC=CC=C1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2560.6	Semi standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,3TBDMS,isomer #5	C/C(N[Si](C)(C)C(C)(C)C)=C(\C1=CC=CC=C1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2582.8	Standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,4TBDMS,isomer #1	C/C(=C(/N[Si](C)(C)C(C)(C)C)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2948.8	Semi standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,4TBDMS,isomer #1	C/C(=C(/N[Si](C)(C)C(C)(C)C)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2773.0	Standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,4TBDMS,isomer #2	C/C(N[Si](C)(C)C(C)(C)C)=C(\C1=CC=CC=C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2854.3	Semi standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,4TBDMS,isomer #2	C/C(N[Si](C)(C)C(C)(C)C)=C(\C1=CC=CC=C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2755.0	Standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,4TBDMS,isomer #3	C/C(=C(\C1=CC=CC=C1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2814.7	Semi standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,4TBDMS,isomer #3	C/C(=C(\C1=CC=CC=C1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2889.0	Standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,5TBDMS,isomer #1	C/C(=C(\C1=CC=CC=C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3114.0	Semi standard non polar	33892256
2-(1,2-Diamino-1-propenyl)phenol,5TBDMS,isomer #1	C/C(=C(\C1=CC=CC=C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3029.0	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-(1,2-Diamino-1-propenyl)phenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-1900000000-05c94e14bec21ef320b9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1,2-Diamino-1-propenyl)phenol GC-MS (1 TMS) - 70eV, Positive	splash10-0006-3920000000-31d16a0c74c22b0fdef2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1,2-Diamino-1-propenyl)phenol 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-(1,2-Diamino-1-propenyl)phenol 10V, Positive-QTOF	splash10-00kb-0900000000-eeb10f74830b265f3111	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1,2-Diamino-1-propenyl)phenol 20V, Positive-QTOF	splash10-000t-1900000000-60ae9338571f30835066	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1,2-Diamino-1-propenyl)phenol 40V, Positive-QTOF	splash10-001i-6900000000-74db2bb76385afeebd2c	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1,2-Diamino-1-propenyl)phenol 10V, Negative-QTOF	splash10-03k9-0900000000-cc271d32d4c8364cb6a4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1,2-Diamino-1-propenyl)phenol 20V, Negative-QTOF	splash10-0229-2900000000-93fbcc5cade7d40a2101	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1,2-Diamino-1-propenyl)phenol 40V, Negative-QTOF	splash10-0ukd-9700000000-c6fd662cbab2fd59033b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1,2-Diamino-1-propenyl)phenol 10V, Negative-QTOF	splash10-00di-3900000000-19beb1592298169e1c94	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1,2-Diamino-1-propenyl)phenol 20V, Negative-QTOF	splash10-00dl-4900000000-1efd17fabe9a59bfe262	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1,2-Diamino-1-propenyl)phenol 40V, Negative-QTOF	splash10-014l-9600000000-4bb44535dfdf58bd0cea	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1,2-Diamino-1-propenyl)phenol 10V, Positive-QTOF	splash10-014i-0900000000-a23c50a001d5a0f7b95f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1,2-Diamino-1-propenyl)phenol 20V, Positive-QTOF	splash10-0a4j-2900000000-d631084f18e624e3df86	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1,2-Diamino-1-propenyl)phenol 40V, Positive-QTOF	splash10-0006-9400000000-4ff52d9e731d22f5ecc3	2021-09-22	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

FDB013478

KNApSAcK ID

C00055257

Chemspider ID

30777069

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101690107

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

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

Showing metabocard for 2-(1,2-Diamino-1-propenyl)phenol (HMDB0034900)

MOL for HMDB0034900 (2-(1,2-Diamino-1-propenyl)phenol)

3D MOL for HMDB0034900 (2-(1,2-Diamino-1-propenyl)phenol)

3D SDF for HMDB0034900 (2-(1,2-Diamino-1-propenyl)phenol)

3D-SDF for HMDB0034900 (2-(1,2-Diamino-1-propenyl)phenol)

PDB for HMDB0034900 (2-(1,2-Diamino-1-propenyl)phenol)

3D PDB for HMDB0034900 (2-(1,2-Diamino-1-propenyl)phenol)

SMILES for HMDB0034900 (2-(1,2-Diamino-1-propenyl)phenol)

INCHI for HMDB0034900 (2-(1,2-Diamino-1-propenyl)phenol)

Structure for HMDB0034900 (2-(1,2-Diamino-1-propenyl)phenol)

3D Structure for HMDB0034900 (2-(1,2-Diamino-1-propenyl)phenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra