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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:07:12 UTC

Update Date

2021-09-26 22:53:09 UTC

HMDB ID

HMDB0245005

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Aminoacridone

Description

2-Aminoacridone, also known as AMAC, belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety. Based on a literature review a significant number of articles have been published on 2-Aminoacridone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-aminoacridone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Aminoacridone 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


  Mrv1652309112100072D          

 16 18  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   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
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 10 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
  9 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245005

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC2=C(NC3=CC=CC=C3C2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H10N2O/c14-8-5-6-12-10(7-8)13(16)9-3-1-2-4-11(9)15-12/h1-7H,14H2,(H,15,16)

> <INCHI_KEY>
PIGCSKVALLVWKU-UHFFFAOYSA-N

> <FORMULA>
C13H10N2O

> <MOLECULAR_WEIGHT>
210.236

> <EXACT_MASS>
210.07931295

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
22.325553012275197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-9,10-dihydroacridin-9-one

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
3.370352858666667

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.043932949608504

> <JCHEM_PKA_STRONGEST_BASIC>
4.197713390285913

> <JCHEM_POLAR_SURFACE_AREA>
55.120000000000005

> <JCHEM_REFRACTIVITY>
63.76210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
AMAC

> <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       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   15                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    4                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14    9                                                       
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END

COMPND    HMDB0245005
HETATM    1  N1  UNL     1      -4.534  -0.668   0.666  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.231  -0.222   0.309  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.066   0.920  -0.446  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.821   1.387  -0.813  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.675   0.717  -0.433  1.00  0.00           C  
HETATM    6  N2  UNL     1       0.528   1.198  -0.808  1.00  0.00           N  
HETATM    7  C5  UNL     1       1.655   0.571  -0.455  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.889   1.071  -0.844  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.034   0.403  -0.465  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.952  -0.747   0.291  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.714  -1.208   0.654  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.539  -0.574   0.299  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.323  -1.091   0.699  1.00  0.00           C  
HETATM   14  O1  UNL     1       0.219  -2.135   1.386  1.00  0.00           O  
HETATM   15  C12 UNL     1      -0.831  -0.426   0.322  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.090  -0.896   0.692  1.00  0.00           C  
HETATM   17  H1  UNL     1      -5.014  -1.329  -0.000  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.969  -0.336   1.556  1.00  0.00           H  
HETATM   19  H3  UNL     1      -3.919   1.499  -0.781  1.00  0.00           H  
HETATM   20  H4  UNL     1      -1.700   2.287  -1.408  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.621   2.074  -1.386  1.00  0.00           H  
HETATM   22  H6  UNL     1       2.997   1.969  -1.437  1.00  0.00           H  
HETATM   23  H7  UNL     1       5.034   0.747  -0.740  1.00  0.00           H  
HETATM   24  H8  UNL     1       4.865  -1.283   0.595  1.00  0.00           H  
HETATM   25  H9  UNL     1       2.639  -2.122   1.256  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.158  -1.806   1.291  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3    3   16
CONECT    3    4   19
CONECT    4    5    5   20
CONECT    5    6   15
CONECT    6    7   21
CONECT    7    8    8   12
CONECT    8    9   22
CONECT    9   10   10   23
CONECT   10   11   24
CONECT   11   12   12   25
CONECT   12   13
CONECT   13   14   14   15
CONECT   15   16   16
CONECT   16   26
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
AMAC	Kegg
2-Aminoacridone hydrochloride	HMDB

Chemical Formula

C₁₃H₁₀N₂O

Average Molecular Weight

210.236

Monoisotopic Molecular Weight

210.07931295

IUPAC Name

2-amino-9,10-dihydroacridin-9-one

Traditional Name

AMAC

CAS Registry Number

Not Available

SMILES

NC1=CC2=C(NC3=CC=CC=C3C2=O)C=C1

InChI Identifier

InChI=1S/C13H10N2O/c14-8-5-6-12-10(7-8)13(16)9-3-1-2-4-11(9)15-12/h1-7H,14H2,(H,15,16)

InChI Key

PIGCSKVALLVWKU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Acridones

Alternative Parents

Substituents

Acridone
Aminoquinoline
Dihydroquinolone
Dihydroquinoline
Pyridine
Benzenoid
Vinylogous amide
Heteroaromatic compound
Azacycle
Amine
Organic nitrogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

acridines (CHEBI:31076 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	2.7	ALOGPS
logP	3.37	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	18.04	ChemAxon
pKa (Strongest Basic)	4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	55.12 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	63.76 m³·mol⁻¹	ChemAxon
Polarizability	22.33 Å³	ChemAxon
Number of Rings	3	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]+	150.511	30932474
DeepCCS	[M-H]-	148.115	30932474
DeepCCS	[M-2H]-	181.283	30932474
DeepCCS	[M+Na]+	156.508	30932474
AllCCS	[M+H]+	146.3	32859911
AllCCS	[M+H-H2O]+	142.0	32859911
AllCCS	[M+NH4]+	150.4	32859911
AllCCS	[M+Na]+	151.5	32859911
AllCCS	[M-H]-	149.1	32859911
AllCCS	[M+Na-2H]-	148.6	32859911
AllCCS	[M+HCOO]-	148.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Aminoacridone	NC1=CC2=C(NC3=CC=CC=C3C2=O)C=C1	3144.3	Standard polar	33892256
2-Aminoacridone	NC1=CC2=C(NC3=CC=CC=C3C2=O)C=C1	2533.2	Standard non polar	33892256
2-Aminoacridone	NC1=CC2=C(NC3=CC=CC=C3C2=O)C=C1	2742.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Aminoacridone,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C2[NH]C3=CC=CC=C3C(=O)C2=C1	2622.9	Semi standard non polar	33892256
2-Aminoacridone,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C2[NH]C3=CC=CC=C3C(=O)C2=C1	2510.7	Standard non polar	33892256
2-Aminoacridone,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C2[NH]C3=CC=CC=C3C(=O)C2=C1	2988.9	Standard polar	33892256
2-Aminoacridone,1TMS,isomer #2	C[Si](C)(C)N1C2=CC=CC=C2C(=O)C2=CC(N)=CC=C21	2532.6	Semi standard non polar	33892256
2-Aminoacridone,1TMS,isomer #2	C[Si](C)(C)N1C2=CC=CC=C2C(=O)C2=CC(N)=CC=C21	2450.1	Standard non polar	33892256
2-Aminoacridone,1TMS,isomer #2	C[Si](C)(C)N1C2=CC=CC=C2C(=O)C2=CC(N)=CC=C21	3014.3	Standard polar	33892256
2-Aminoacridone,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C2[NH]C3=CC=CC=C3C(=O)C2=C1)[Si](C)(C)C	2592.2	Semi standard non polar	33892256
2-Aminoacridone,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C2[NH]C3=CC=CC=C3C(=O)C2=C1)[Si](C)(C)C	2520.1	Standard non polar	33892256
2-Aminoacridone,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C2[NH]C3=CC=CC=C3C(=O)C2=C1)[Si](C)(C)C	2845.9	Standard polar	33892256
2-Aminoacridone,2TMS,isomer #2	C[Si](C)(C)NC1=CC=C2C(=C1)C(=O)C1=CC=CC=C1N2[Si](C)(C)C	2688.4	Semi standard non polar	33892256
2-Aminoacridone,2TMS,isomer #2	C[Si](C)(C)NC1=CC=C2C(=C1)C(=O)C1=CC=CC=C1N2[Si](C)(C)C	2640.0	Standard non polar	33892256
2-Aminoacridone,2TMS,isomer #2	C[Si](C)(C)NC1=CC=C2C(=C1)C(=O)C1=CC=CC=C1N2[Si](C)(C)C	2668.6	Standard polar	33892256
2-Aminoacridone,3TMS,isomer #1	C[Si](C)(C)N(C1=CC=C2C(=C1)C(=O)C1=CC=CC=C1N2[Si](C)(C)C)[Si](C)(C)C	2560.6	Semi standard non polar	33892256
2-Aminoacridone,3TMS,isomer #1	C[Si](C)(C)N(C1=CC=C2C(=C1)C(=O)C1=CC=CC=C1N2[Si](C)(C)C)[Si](C)(C)C	2625.8	Standard non polar	33892256
2-Aminoacridone,3TMS,isomer #1	C[Si](C)(C)N(C1=CC=C2C(=C1)C(=O)C1=CC=CC=C1N2[Si](C)(C)C)[Si](C)(C)C	2572.9	Standard polar	33892256
2-Aminoacridone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C2[NH]C3=CC=CC=C3C(=O)C2=C1	2862.4	Semi standard non polar	33892256
2-Aminoacridone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C2[NH]C3=CC=CC=C3C(=O)C2=C1	2671.3	Standard non polar	33892256
2-Aminoacridone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C2[NH]C3=CC=CC=C3C(=O)C2=C1	3081.1	Standard polar	33892256
2-Aminoacridone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C2=CC=CC=C2C(=O)C2=CC(N)=CC=C21	2717.9	Semi standard non polar	33892256
2-Aminoacridone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C2=CC=CC=C2C(=O)C2=CC(N)=CC=C21	2628.7	Standard non polar	33892256
2-Aminoacridone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C2=CC=CC=C2C(=O)C2=CC(N)=CC=C21	3062.6	Standard polar	33892256
2-Aminoacridone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C2[NH]C3=CC=CC=C3C(=O)C2=C1)[Si](C)(C)C(C)(C)C	3040.1	Semi standard non polar	33892256
2-Aminoacridone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C2[NH]C3=CC=CC=C3C(=O)C2=C1)[Si](C)(C)C(C)(C)C	2895.3	Standard non polar	33892256
2-Aminoacridone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C2[NH]C3=CC=CC=C3C(=O)C2=C1)[Si](C)(C)C(C)(C)C	2969.8	Standard polar	33892256
2-Aminoacridone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C2C(=C1)C(=O)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C	3038.0	Semi standard non polar	33892256
2-Aminoacridone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C2C(=C1)C(=O)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C	2961.7	Standard non polar	33892256
2-Aminoacridone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C2C(=C1)C(=O)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C	2879.2	Standard polar	33892256
2-Aminoacridone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C2C(=C1)C(=O)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3187.7	Semi standard non polar	33892256
2-Aminoacridone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C2C(=C1)C(=O)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3199.5	Standard non polar	33892256
2-Aminoacridone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C2C(=C1)C(=O)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2862.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Aminoacridone GC-MS (Non-derivatized) - 70eV, Positive	splash10-01q9-0920000000-ad055ea6be1c121ecf27	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Aminoacridone 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-Aminoacridone 10V, Positive-QTOF	splash10-03di-0090000000-b48b5ab6a480e70540b9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminoacridone 20V, Positive-QTOF	splash10-03di-0090000000-b48b5ab6a480e70540b9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminoacridone 40V, Positive-QTOF	splash10-001i-2910000000-b49b0931aa451f745956	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminoacridone 10V, Negative-QTOF	splash10-0a4i-0090000000-6ec8f46bee185b79eac9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminoacridone 20V, Negative-QTOF	splash10-0a4i-0090000000-6ec8f46bee185b79eac9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminoacridone 40V, Negative-QTOF	splash10-053r-0980000000-158f2804fb8026f1e19d	2021-10-12	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

108805

KEGG Compound ID

C12143

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

121965

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 2-Aminoacridone (HMDB0245005)

MOL for HMDB0245005 (2-Aminoacridone)

3D MOL for HMDB0245005 (2-Aminoacridone)

3D SDF for HMDB0245005 (2-Aminoacridone)

3D-SDF for HMDB0245005 (2-Aminoacridone)

PDB for HMDB0245005 (2-Aminoacridone)

3D PDB for HMDB0245005 (2-Aminoacridone)

SMILES for HMDB0245005 (2-Aminoacridone)

INCHI for HMDB0245005 (2-Aminoacridone)

Structure for HMDB0245005 (2-Aminoacridone)

3D Structure for HMDB0245005 (2-Aminoacridone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra