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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:26:32 UTC

Update Date

2021-09-26 23:12:49 UTC

HMDB ID

HMDB0256847

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Propyzamide

Description

Propyzamide, also known as kerb or pronamide, belongs to the class of organic compounds known as 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-position of the benzene ring. Based on a literature review a small amount of articles have been published on Propyzamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Propyzamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Propyzamide 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

 
  Mrv0541 09271209312D          
 
 16 16  0  0  0  0            999 V2000
   14.4373  -12.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1439  -12.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9293  -14.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1918  -15.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6206  -15.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2073  -14.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6360  -14.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8985  -16.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5006  -14.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2763  -12.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4248  -13.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8506  -13.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5160  -13.6620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785  -14.8859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3580  -14.5403    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.8830  -16.9882    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2 12  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256847

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(NC(=O)C1=CC(Cl)=CC(Cl)=C1)C#C

> <INCHI_IDENTIFIER>
InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16)

> <INCHI_KEY>
PHNUZKMIPFFYSO-UHFFFAOYSA-N

> <FORMULA>
C12H11Cl2NO

> <MOLECULAR_WEIGHT>
256.128

> <EXACT_MASS>
255.021769393

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.476751401615406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
3.1808862676666667

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.20743055120656

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3343074927102117

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
66.2799

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pronamide

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 27-SEP-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-12         0                                  
HETATM    1  C   UNK     0      26.950 -23.118   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.269 -23.913   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.468 -27.092   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.091 -29.377   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      34.758 -29.427   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      32.120 -27.837   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      34.787 -27.887   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      33.410 -30.172   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.801 -27.042   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.383 -23.388   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.793 -26.026   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.588 -24.708   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      30.830 -25.502   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      29.453 -27.787   0.000  0.00  0.00           O+0
HETATM   15 Cl   UNK     0      36.135 -27.142   0.000  0.00  0.00          Cl+0
HETATM   16 Cl   UNK     0      33.382 -31.711   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1   12                                                       
CONECT    3    6    7                                                       
CONECT    4    6    8                                                       
CONECT    5    7    8                                                       
CONECT    6    3    4    9                                                  
CONECT    7    3    5   15                                                  
CONECT    8    4    5   16                                                  
CONECT    9    6   13   14                                                  
CONECT   10   12                                                            
CONECT   11   12                                                            
CONECT   12    2   10   11   13                                             
CONECT   13    9   12                                                       
CONECT   14    9                                                            
CONECT   15    7                                                            
CONECT   16    8                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0256847
HETATM    1  C1  UNL     1       2.551  -1.948  -1.894  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.409  -1.170  -0.977  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.242  -0.233   0.148  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.992  -0.724   1.340  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.804   1.097  -0.261  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.825  -0.188   0.436  1.00  0.00           N  
HETATM    7  C6  UNL     1      -0.136   0.227  -0.514  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.269   0.567  -1.651  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.564   0.274  -0.227  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.469   0.695  -1.211  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.816   0.742  -0.947  1.00  0.00           C  
HETATM   12 CL1  UNL     1      -4.924   1.273  -2.201  1.00  0.00          CL  
HETATM   13  C10 UNL     1      -4.351   0.387   0.272  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.476  -0.030   1.251  1.00  0.00           C  
HETATM   15 CL2  UNL     1      -4.111  -0.491   2.819  1.00  0.00          CL  
HETATM   16  C12 UNL     1      -2.109  -0.077   0.985  1.00  0.00           C  
HETATM   17  H1  UNL     1       2.690  -2.619  -2.704  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.077  -0.472   1.189  1.00  0.00           H  
HETATM   19  H3  UNL     1       2.943  -1.843   1.437  1.00  0.00           H  
HETATM   20  H4  UNL     1       2.650  -0.303   2.293  1.00  0.00           H  
HETATM   21  H5  UNL     1       2.070   1.745  -0.738  1.00  0.00           H  
HETATM   22  H6  UNL     1       3.203   1.630   0.650  1.00  0.00           H  
HETATM   23  H7  UNL     1       3.650   0.946  -0.976  1.00  0.00           H  
HETATM   24  H8  UNL     1       0.497  -0.471   1.381  1.00  0.00           H  
HETATM   25  H9  UNL     1      -2.027   0.969  -2.159  1.00  0.00           H  
HETATM   26  H10 UNL     1      -5.428   0.431   0.463  1.00  0.00           H  
HETATM   27  H11 UNL     1      -1.458  -0.415   1.796  1.00  0.00           H  
CONECT    1    2    2    2   17
CONECT    2    3
CONECT    3    4    5    6
CONECT    4   18   19   20
CONECT    5   21   22   23
CONECT    6    7   24
CONECT    7    8    8    9
CONECT    9   10   10   16
CONECT   10   11   25
CONECT   11   12   13   13
CONECT   13   14   26
CONECT   14   15   16   16
CONECT   16   27
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,5-Dichloro-N-(1,1-dimethyl-2-propyn-1-yl)benzamide	ChEBI
3,5-Dichloro-N-(1,1-dimethylprop-2-ynyl)benzamide	ChEBI
Cohort	ChEBI
Kerb	ChEBI
Kerb flo	ChEBI
Pronamide	ChEBI
Rustler	ChEBI
3,5-Dichloro-N-(1,1-dimethyl-2-propynyl)benzamide	Kegg
N-(1,1-Dimethylpropynyl)-3,5-dichlorobenzamide	MeSH
Propisamide	MeSH
Propizamide	MeSH

Chemical Formula

C₁₂H₁₁Cl₂NO

Average Molecular Weight

256.128

Monoisotopic Molecular Weight

255.021769393

IUPAC Name

3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide

Traditional Name

pronamide

CAS Registry Number

Not Available

SMILES

CC(C)(NC(=O)C1=CC(Cl)=CC(Cl)=C1)C#C

InChI Identifier

InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16)

InChI Key

PHNUZKMIPFFYSO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

3-halobenzoic acids and derivatives

Alternative Parents

Substituents

3-halobenzoic acid or derivatives
Benzamide
Benzoyl
1,3-dichlorobenzene
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Carboxamide group
Secondary carboxylic acid amide
Acetylide
Carboxylic acid derivative
Organic nitrogen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organohalogen compound (CHEBI:34935 )
carbonyl compound (CHEBI:34935 )
Amide herbicides (C14333 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Macromolecular complex

Cytoskeleton (HMDB: HMDB0256847)

Organelle

Kinetochore (HMDB: HMDB0256847)
Endoplasmic reticulum (HMDB: HMDB0256847)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Naturally occurring process

Biological process

Biochemical process

Cell cycle (HMDB: HMDB0256847)

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	3.24	ALOGPS
logP	3.18	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	14.21	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.1 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	66.28 m³·mol⁻¹	ChemAxon
Polarizability	25.48 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	152.596	30932474
DeepCCS	[M-H]-	150.238	30932474
DeepCCS	[M-2H]-	183.471	30932474
DeepCCS	[M+Na]+	158.689	30932474
AllCCS	[M+H]+	150.9	32859911
AllCCS	[M+H-H2O]+	147.3	32859911
AllCCS	[M+NH4]+	154.2	32859911
AllCCS	[M+Na]+	155.2	32859911
AllCCS	[M-H]-	150.2	32859911
AllCCS	[M+Na-2H]-	150.4	32859911
AllCCS	[M+HCOO]-	150.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Propyzamide	CC(C)(NC(=O)C1=CC(Cl)=CC(Cl)=C1)C#C	2689.3	Standard polar	33892256
Propyzamide	CC(C)(NC(=O)C1=CC(Cl)=CC(Cl)=C1)C#C	1787.7	Standard non polar	33892256
Propyzamide	CC(C)(NC(=O)C1=CC(Cl)=CC(Cl)=C1)C#C	1773.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Propyzamide,1TMS,isomer #1	C#CC(C)(C)N(C(=O)C1=CC(Cl)=CC(Cl)=C1)[Si](C)(C)C	1861.6	Semi standard non polar	33892256
Propyzamide,1TMS,isomer #1	C#CC(C)(C)N(C(=O)C1=CC(Cl)=CC(Cl)=C1)[Si](C)(C)C	1875.2	Standard non polar	33892256
Propyzamide,1TMS,isomer #1	C#CC(C)(C)N(C(=O)C1=CC(Cl)=CC(Cl)=C1)[Si](C)(C)C	2335.1	Standard polar	33892256
Propyzamide,1TBDMS,isomer #1	C#CC(C)(C)N(C(=O)C1=CC(Cl)=CC(Cl)=C1)[Si](C)(C)C(C)(C)C	2103.5	Semi standard non polar	33892256
Propyzamide,1TBDMS,isomer #1	C#CC(C)(C)N(C(=O)C1=CC(Cl)=CC(Cl)=C1)[Si](C)(C)C(C)(C)C	2084.1	Standard non polar	33892256
Propyzamide,1TBDMS,isomer #1	C#CC(C)(C)N(C(=O)C1=CC(Cl)=CC(Cl)=C1)[Si](C)(C)C(C)(C)C	2400.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Propyzamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-5910000000-148675d7096324f53546	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propyzamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00fs-6940000000-1ac13bdfb460d9dfc8ac	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Propyzamide 30V, Negative-QTOF	splash10-0007-0920000000-d1d839a4d798d04770f1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Propyzamide 20V, Negative-QTOF	splash10-004i-0790000000-ddade37221ffaa1a5647	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Propyzamide 60V, Negative-QTOF	splash10-0007-0900000000-2c2af7328b3445f38151	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Propyzamide 75V, Negative-QTOF	splash10-0002-0900000000-47afe5212e9da547fdf8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Propyzamide 20V, Positive-QTOF	splash10-000i-0900000000-89b0d1898160f507dbb8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Propyzamide 30V, Positive-QTOF	splash10-0007-0920000000-1e580df2b67060ed8d3a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Propyzamide 20V, Positive-QTOF	splash10-004i-0790000000-f1a2ace684e8188b51df	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Propyzamide 60V, Negative-QTOF	splash10-0006-0900000000-9f7ad973bb43ea43dfc7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Propyzamide 45V, Negative-QTOF	splash10-0006-0930000000-754352da228ac45b0d25	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Propyzamide 15V, Negative-QTOF	splash10-0fb9-0090000000-745d968007272a2c1b33	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Propyzamide 30V, Negative-QTOF	splash10-004i-0490000000-4c09f32b86fd26d1bffa	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Propyzamide 90V, Negative-QTOF	splash10-03xr-9100000000-f20540755d286c15646c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Propyzamide 75V, Negative-QTOF	splash10-03xr-9300000000-01fb853000af66fa3b92	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Propyzamide 15V, Positive-QTOF	splash10-052r-0940000000-b0f525611cd05acfb9bf	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Propyzamide 90V, Negative-QTOF	splash10-0002-0900000000-b382d0b389bb2e3f2747	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Propyzamide 35V, Positive-QTOF	splash10-0079-0920000000-f1b85c9250e5e3e7cc94	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Propyzamide 10V, Positive-QTOF	splash10-0a4r-0980000000-d9a8f03a17d6d9845624	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Propyzamide 20V, Positive-QTOF	splash10-000i-0900000000-737cc37592f9a061a521	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Propyzamide 15V, Negative-QTOF	splash10-0fb9-0090000000-19e35a6a07da76ad2096	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyzamide 10V, Positive-QTOF	splash10-0a4i-0090000000-db8a13a0b6e328d9b0bd	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyzamide 20V, Positive-QTOF	splash10-0apr-3390000000-a16b8d693edf568a9e93	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyzamide 40V, Positive-QTOF	splash10-0fr2-9810000000-1d62e22469e738b2dfe7	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyzamide 10V, Negative-QTOF	splash10-0udi-0090000000-0367415de51cc22a264b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyzamide 20V, Negative-QTOF	splash10-0udi-0490000000-bc47f64300234ea11311	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyzamide 40V, Negative-QTOF	splash10-0006-7900000000-7f7c1b1a5c3883fd0ccd	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

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

29822

KEGG Compound ID

C14333

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

34935

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1335041

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 Propyzamide (HMDB0256847)

MOL for HMDB0256847 (Propyzamide)

3D MOL for HMDB0256847 (Propyzamide)

3D SDF for HMDB0256847 (Propyzamide)

3D-SDF for HMDB0256847 (Propyzamide)

PDB for HMDB0256847 (Propyzamide)

3D PDB for HMDB0256847 (Propyzamide)

SMILES for HMDB0256847 (Propyzamide)

INCHI for HMDB0256847 (Propyzamide)

Structure for HMDB0256847 (Propyzamide)

3D Structure for HMDB0256847 (Propyzamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra