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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:35:48 UTC

Update Date

2021-09-26 23:09:34 UTC

HMDB ID

HMDB0255062

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Acetylamrinone

Description

N-Acetylamrinone belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other. Based on a literature review a significant number of articles have been published on N-Acetylamrinone. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-acetylamrinone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Acetylamrinone 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


  Mrv1652309112116362D          

 17 18  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255062

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC1=CC(=CNC1=O)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H11N3O2/c1-8(16)15-11-6-10(7-14-12(11)17)9-2-4-13-5-3-9/h2-7H,1H3,(H,14,17)(H,15,16)

> <INCHI_KEY>
QJXRAYQFXMRDHL-UHFFFAOYSA-N

> <FORMULA>
C12H11N3O2

> <MOLECULAR_WEIGHT>
229.239

> <EXACT_MASS>
229.085126606

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
23.197923186157496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{6-oxo-1,6-dihydro-[3,4'-bipyridine]-5-yl}acetamide

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
-0.7500706039999996

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.206777408241042

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.473854787152538

> <JCHEM_PKA_STRONGEST_BASIC>
4.863769895798644

> <JCHEM_POLAR_SURFACE_AREA>
71.09

> <JCHEM_REFRACTIVITY>
63.33410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{6-oxo-1H-[3,4'-bipyridine]-5-yl}acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       6.668  -6.930   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10                                                            
CONECT   12    7   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0255062
HETATM    1  C1  UNL     1       4.548   1.476   0.328  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.096   1.036   0.277  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.283   1.709   0.950  1.00  0.00           O  
HETATM    4  N1  UNL     1       2.730  -0.070  -0.496  1.00  0.00           N  
HETATM    5  C3  UNL     1       1.455  -0.633  -0.676  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.326  -0.130  -0.068  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.912  -0.740  -0.289  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.123  -0.231   0.336  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.191  -1.022   0.698  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.329  -0.504   1.290  1.00  0.00           C  
HETATM   11  N2  UNL     1      -4.380   0.822   1.513  1.00  0.00           N  
HETATM   12  C9  UNL     1      -3.361   1.631   1.176  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.204   1.122   0.576  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.979  -1.839  -1.115  1.00  0.00           C  
HETATM   15  N3  UNL     1       0.107  -2.345  -1.716  1.00  0.00           N  
HETATM   16  C12 UNL     1       1.284  -1.745  -1.491  1.00  0.00           C  
HETATM   17  O2  UNL     1       2.307  -2.212  -2.050  1.00  0.00           O  
HETATM   18  H1  UNL     1       5.072   1.103  -0.558  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.514   2.596   0.317  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.966   1.138   1.291  1.00  0.00           H  
HETATM   21  H4  UNL     1       3.523  -0.563  -1.029  1.00  0.00           H  
HETATM   22  H5  UNL     1       0.341   0.728   0.584  1.00  0.00           H  
HETATM   23  H6  UNL     1      -3.155  -2.088   0.522  1.00  0.00           H  
HETATM   24  H7  UNL     1      -5.182  -1.091   1.587  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.434   2.679   1.366  1.00  0.00           H  
HETATM   26  H9  UNL     1      -1.430   1.836   0.335  1.00  0.00           H  
HETATM   27  H10 UNL     1      -1.926  -2.331  -1.303  1.00  0.00           H  
HETATM   28  H11 UNL     1       0.055  -3.194  -2.355  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    3    4
CONECT    4    5   21
CONECT    5    6    6   16
CONECT    6    7   22
CONECT    7    8   14   14
CONECT    8    9    9   13
CONECT    9   10   23
CONECT   10   11   11   24
CONECT   11   12
CONECT   12   13   13   25
CONECT   13   26
CONECT   14   15   27
CONECT   15   16   28
CONECT   16   17   17
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-(1,6-Dihydro-5-oxo(3,4'-bipyridin)-5-yl)acetamide	MeSH

Chemical Formula

C₁₂H₁₁N₃O₂

Average Molecular Weight

229.239

Monoisotopic Molecular Weight

229.085126606

IUPAC Name

N-{6-oxo-1,6-dihydro-[3,4'-bipyridine]-5-yl}acetamide

Traditional Name

N-{6-oxo-1H-[3,4'-bipyridine]-5-yl}acetamide

CAS Registry Number

Not Available

SMILES

CC(=O)NC1=CC(=CNC1=O)C1=CC=NC=C1

InChI Identifier

InChI=1S/C12H11N3O2/c1-8(16)15-11-6-10(7-14-12(11)17)9-2-4-13-5-3-9/h2-7H,1H3,(H,14,17)(H,15,16)

InChI Key

QJXRAYQFXMRDHL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Bipyridines and oligopyridines

Direct Parent

Bipyridines and oligopyridines

Alternative Parents

Substituents

Bipyridine
N-acetylarylamine
N-arylamide
Pyridinone
Dihydropyridine
Hydropyridine
Heteroaromatic compound
Acetamide
Secondary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

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	0.39	ALOGPS
logP	-0.75	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	10.47	ChemAxon
pKa (Strongest Basic)	4.86	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	71.09 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	63.33 m³·mol⁻¹	ChemAxon
Polarizability	23.2 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	156.692	30932474
DeepCCS	[M-H]-	154.334	30932474
DeepCCS	[M-2H]-	187.326	30932474
DeepCCS	[M+Na]+	162.786	30932474
AllCCS	[M+H]+	151.1	32859911
AllCCS	[M+H-H2O]+	147.0	32859911
AllCCS	[M+NH4]+	154.9	32859911
AllCCS	[M+Na]+	156.0	32859911
AllCCS	[M-H]-	153.0	32859911
AllCCS	[M+Na-2H]-	152.9	32859911
AllCCS	[M+HCOO]-	152.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Acetylamrinone	CC(=O)NC1=CC(=CNC1=O)C1=CC=NC=C1	3250.0	Standard polar	33892256
N-Acetylamrinone	CC(=O)NC1=CC(=CNC1=O)C1=CC=NC=C1	2265.3	Standard non polar	33892256
N-Acetylamrinone	CC(=O)NC1=CC(=CNC1=O)C1=CC=NC=C1	2524.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Acetylamrinone,1TMS,isomer #1	CC(=O)N(C1=CC(C2=CC=NC=C2)=C[NH]C1=O)[Si](C)(C)C	2161.6	Semi standard non polar	33892256
N-Acetylamrinone,1TMS,isomer #1	CC(=O)N(C1=CC(C2=CC=NC=C2)=C[NH]C1=O)[Si](C)(C)C	2421.9	Standard non polar	33892256
N-Acetylamrinone,1TMS,isomer #1	CC(=O)N(C1=CC(C2=CC=NC=C2)=C[NH]C1=O)[Si](C)(C)C	3104.3	Standard polar	33892256
N-Acetylamrinone,1TMS,isomer #2	CC(=O)NC1=CC(C2=CC=NC=C2)=CN([Si](C)(C)C)C1=O	2296.0	Semi standard non polar	33892256
N-Acetylamrinone,1TMS,isomer #2	CC(=O)NC1=CC(C2=CC=NC=C2)=CN([Si](C)(C)C)C1=O	2521.0	Standard non polar	33892256
N-Acetylamrinone,1TMS,isomer #2	CC(=O)NC1=CC(C2=CC=NC=C2)=CN([Si](C)(C)C)C1=O	3320.9	Standard polar	33892256
N-Acetylamrinone,2TMS,isomer #1	CC(=O)N(C1=CC(C2=CC=NC=C2)=CN([Si](C)(C)C)C1=O)[Si](C)(C)C	2236.7	Semi standard non polar	33892256
N-Acetylamrinone,2TMS,isomer #1	CC(=O)N(C1=CC(C2=CC=NC=C2)=CN([Si](C)(C)C)C1=O)[Si](C)(C)C	2525.0	Standard non polar	33892256
N-Acetylamrinone,2TMS,isomer #1	CC(=O)N(C1=CC(C2=CC=NC=C2)=CN([Si](C)(C)C)C1=O)[Si](C)(C)C	2862.4	Standard polar	33892256
N-Acetylamrinone,1TBDMS,isomer #1	CC(=O)N(C1=CC(C2=CC=NC=C2)=C[NH]C1=O)[Si](C)(C)C(C)(C)C	2423.5	Semi standard non polar	33892256
N-Acetylamrinone,1TBDMS,isomer #1	CC(=O)N(C1=CC(C2=CC=NC=C2)=C[NH]C1=O)[Si](C)(C)C(C)(C)C	2633.2	Standard non polar	33892256
N-Acetylamrinone,1TBDMS,isomer #1	CC(=O)N(C1=CC(C2=CC=NC=C2)=C[NH]C1=O)[Si](C)(C)C(C)(C)C	3182.7	Standard polar	33892256
N-Acetylamrinone,1TBDMS,isomer #2	CC(=O)NC1=CC(C2=CC=NC=C2)=CN([Si](C)(C)C(C)(C)C)C1=O	2597.3	Semi standard non polar	33892256
N-Acetylamrinone,1TBDMS,isomer #2	CC(=O)NC1=CC(C2=CC=NC=C2)=CN([Si](C)(C)C(C)(C)C)C1=O	2715.2	Standard non polar	33892256
N-Acetylamrinone,1TBDMS,isomer #2	CC(=O)NC1=CC(C2=CC=NC=C2)=CN([Si](C)(C)C(C)(C)C)C1=O	3356.7	Standard polar	33892256
N-Acetylamrinone,2TBDMS,isomer #1	CC(=O)N(C1=CC(C2=CC=NC=C2)=CN([Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C	2717.4	Semi standard non polar	33892256
N-Acetylamrinone,2TBDMS,isomer #1	CC(=O)N(C1=CC(C2=CC=NC=C2)=CN([Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C	2914.8	Standard non polar	33892256
N-Acetylamrinone,2TBDMS,isomer #1	CC(=O)N(C1=CC(C2=CC=NC=C2)=CN([Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C	3032.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylamrinone GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-3930000000-837732b8d05f329b1083	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylamrinone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

143075

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162980

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 N-Acetylamrinone (HMDB0255062)

MOL for HMDB0255062 (N-Acetylamrinone)

3D MOL for HMDB0255062 (N-Acetylamrinone)

3D SDF for HMDB0255062 (N-Acetylamrinone)

3D-SDF for HMDB0255062 (N-Acetylamrinone)

PDB for HMDB0255062 (N-Acetylamrinone)

3D PDB for HMDB0255062 (N-Acetylamrinone)

SMILES for HMDB0255062 (N-Acetylamrinone)

INCHI for HMDB0255062 (N-Acetylamrinone)

Structure for HMDB0255062 (N-Acetylamrinone)

3D Structure for HMDB0255062 (N-Acetylamrinone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra