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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:07:18 UTC

Update Date

2021-09-26 22:53:10 UTC

HMDB ID

HMDB0245007

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Aminoanthracene

Description

anthracen-2-amine, also known as 2-aminoanthracene or 2-anthracylamine, belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. Based on a literature review very few articles have been published on anthracen-2-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-aminoanthracene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Aminoanthracene 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

  Mrv1572004221603262D          

 15 17  0  0  0  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    2.8579    2.4750    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
    1.4289    0.8250    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
    0.0000    2.4750    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 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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
 10  3  2  0  0  0  0
 10  7  1  0  0  0  0
 11  4  2  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14  6  1  0  0  0  0
 14  9  2  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245007

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC2=CC3=CC=CC=C3C=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2

> <INCHI_KEY>
YCSBALJAGZKWFF-UHFFFAOYSA-N

> <FORMULA>
C14H11N

> <MOLECULAR_WEIGHT>
193.249

> <EXACT_MASS>
193.089149358

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
22.181267890494585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
anthracen-2-amine

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
3.1232733753333335

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.248875029464159

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
63.658800000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoanthracene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   4.620   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -2.667   4.620   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1   10                                                       
CONECT    4    2   11                                                       
CONECT    5    6   12                                                       
CONECT    6    5   14                                                       
CONECT    7   10   12                                                       
CONECT    8   11   13                                                       
CONECT    9   13   14                                                       
CONECT   10    3    7   11                                                  
CONECT   11    4    8   10                                                  
CONECT   12    5    7   13                                                  
CONECT   13    8    9   12                                                  
CONECT   14    6    9   15                                                  
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END

COMPND    HMDB0245007
HETATM    1  N1  UNL     1       4.575   0.591   0.158  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.243   0.056   0.020  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.026  -1.258  -0.342  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.732  -1.723  -0.461  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.645  -0.884  -0.221  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.652  -1.361  -0.343  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.719  -0.534  -0.106  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.007  -1.051  -0.240  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.104  -0.248  -0.010  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.861   1.061   0.351  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.609   1.590   0.488  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.500   0.778   0.255  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.225   1.285   0.385  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.835   0.431   0.142  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.156   0.872   0.254  1.00  0.00           C  
HETATM   16  H1  UNL     1       4.718   1.560  -0.200  1.00  0.00           H  
HETATM   17  H2  UNL     1       5.352   0.073   0.577  1.00  0.00           H  
HETATM   18  H3  UNL     1       3.881  -1.924  -0.532  1.00  0.00           H  
HETATM   19  H4  UNL     1       1.524  -2.745  -0.742  1.00  0.00           H  
HETATM   20  H5  UNL     1      -0.787  -2.388  -0.626  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.152  -2.101  -0.529  1.00  0.00           H  
HETATM   22  H7  UNL     1      -5.128  -0.617  -0.104  1.00  0.00           H  
HETATM   23  H8  UNL     1      -4.731   1.679   0.528  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.417   2.624   0.772  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.060   2.314   0.669  1.00  0.00           H  
HETATM   26  H11 UNL     1       2.266   1.917   0.542  1.00  0.00           H  
CONECT    1    2   16   17
CONECT    2    3    3   15
CONECT    3    4   18
CONECT    4    5    5   19
CONECT    5    6   14
CONECT    6    7    7   20
CONECT    7    8   12
CONECT    8    9    9   21
CONECT    9   10   22
CONECT   10   11   11   23
CONECT   11   12   24
CONECT   12   13   13
CONECT   13   14   25
CONECT   14   15   15
CONECT   15   26
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Aminoanthracene	ChEBI
2-Anthracenamine	ChEBI
2-Anthracylamine	ChEBI
2-Anthramine	ChEBI
2-Anthrylamine	ChEBI
beta-Aminoanthracene	ChEBI
b-Aminoanthracene	Generator
Β-aminoanthracene	Generator

Chemical Formula

C₁₄H₁₁N

Average Molecular Weight

193.249

Monoisotopic Molecular Weight

193.089149358

IUPAC Name

anthracen-2-amine

Traditional Name

2-aminoanthracene

CAS Registry Number

Not Available

SMILES

NC1=CC2=CC3=CC=CC=C3C=C2C=C1

InChI Identifier

InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2

InChI Key

YCSBALJAGZKWFF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Not Available

Direct Parent

Anthracenes

Alternative Parents

Substituents

Anthracene
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Amine
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

anthracenamine (CHEBI:34260 )

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	3.69	ALOGPS
logP	3.12	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	4.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.02 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	63.66 m³·mol⁻¹	ChemAxon
Polarizability	22.18 Å³	ChemAxon
Number of Rings	3	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]+	147.999	30932474
DeepCCS	[M-H]-	145.604	30932474
DeepCCS	[M-2H]-	179.487	30932474
DeepCCS	[M+Na]+	154.169	30932474
AllCCS	[M+H]+	143.0	32859911
AllCCS	[M+H-H2O]+	138.6	32859911
AllCCS	[M+NH4]+	147.1	32859911
AllCCS	[M+Na]+	148.3	32859911
AllCCS	[M-H]-	146.9	32859911
AllCCS	[M+Na-2H]-	146.5	32859911
AllCCS	[M+HCOO]-	146.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Aminoanthracene	NC1=CC2=CC3=CC=CC=C3C=C2C=C1	3221.9	Standard polar	33892256
2-Aminoanthracene	NC1=CC2=CC3=CC=CC=C3C=C2C=C1	2119.2	Standard non polar	33892256
2-Aminoanthracene	NC1=CC2=CC3=CC=CC=C3C=C2C=C1	2228.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Aminoanthracene,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C2C=C3C=CC=CC3=CC2=C1	2279.0	Semi standard non polar	33892256
2-Aminoanthracene,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C2C=C3C=CC=CC3=CC2=C1	2270.6	Standard non polar	33892256
2-Aminoanthracene,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C2C=C3C=CC=CC3=CC2=C1	2712.4	Standard polar	33892256
2-Aminoanthracene,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C2C=C3C=CC=CC3=CC2=C1)[Si](C)(C)C	2334.4	Semi standard non polar	33892256
2-Aminoanthracene,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C2C=C3C=CC=CC3=CC2=C1)[Si](C)(C)C	2343.3	Standard non polar	33892256
2-Aminoanthracene,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C2C=C3C=CC=CC3=CC2=C1)[Si](C)(C)C	2593.2	Standard polar	33892256
2-Aminoanthracene,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C2C=C3C=CC=CC3=CC2=C1	2507.0	Semi standard non polar	33892256
2-Aminoanthracene,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C2C=C3C=CC=CC3=CC2=C1	2449.3	Standard non polar	33892256
2-Aminoanthracene,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C2C=C3C=CC=CC3=CC2=C1	2816.8	Standard polar	33892256
2-Aminoanthracene,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C2C=C3C=CC=CC3=CC2=C1)[Si](C)(C)C(C)(C)C	2740.9	Semi standard non polar	33892256
2-Aminoanthracene,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C2C=C3C=CC=CC3=CC2=C1)[Si](C)(C)C(C)(C)C	2753.8	Standard non polar	33892256
2-Aminoanthracene,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C2C=C3C=CC=CC3=CC2=C1)[Si](C)(C)C(C)(C)C	2728.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Aminoanthracene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-0900000000-8410163544429a522bcf	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Aminoanthracene 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Aminoanthracene 120V, Positive-QTOF	splash10-00ou-0900000000-2a8ced46b816a0e85c9a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Aminoanthracene 105V, Positive-QTOF	splash10-004l-0900000000-1444146d0f61d777ad60	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Aminoanthracene 150V, Positive-QTOF	splash10-016r-0900000000-d056d70e6ee93f41cf3b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Aminoanthracene 35V, Positive-QTOF	splash10-0006-0900000000-2b2801017b3e3b72b3f8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Aminoanthracene 30V, Positive-QTOF	splash10-0006-0900000000-b83260af249d40e2e07f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Aminoanthracene 65V, Positive-QTOF	splash10-00or-0900000000-c9023198193ff6aa9340	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Aminoanthracene 45V, Positive-QTOF	splash10-00or-0900000000-e27bcdedbb9a1efcf7ea	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Aminoanthracene 55V, Positive-QTOF	splash10-00or-0900000000-fc69e4d75fd21c7cdae2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Aminoanthracene 60V, Positive-QTOF	splash10-0006-0900000000-0ba5044ac0064fd59559	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Aminoanthracene 45V, Positive-QTOF	splash10-0006-0900000000-4d8d8daf1063a33719e3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Aminoanthracene 75V, Positive-QTOF	splash10-002f-0900000000-bae841db4ec7e2dbc642	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Aminoanthracene 25V, Positive-QTOF	splash10-0006-0900000000-61e0f949c8a8949dd5d0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Aminoanthracene 35V, Positive-QTOF	splash10-0006-0900000000-090654f04ce55acd5756	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Aminoanthracene 90V, Positive-QTOF	splash10-002f-0900000000-b98f305af9435ccf1670	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminoanthracene 10V, Positive-QTOF	splash10-0006-0900000000-d82340ac9f567f25f3cf	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminoanthracene 20V, Positive-QTOF	splash10-0006-0900000000-44855a336aff21ba31e4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminoanthracene 40V, Positive-QTOF	splash10-014i-0900000000-f6c808e91264fbe13e8e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminoanthracene 10V, Negative-QTOF	splash10-0006-0900000000-682d6dbeac63d96ab044	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminoanthracene 20V, Negative-QTOF	splash10-0006-0900000000-682d6dbeac63d96ab044	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminoanthracene 40V, Negative-QTOF	splash10-0006-1900000000-70df35fa6163e9e4a572	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminoanthracene 10V, Positive-QTOF	splash10-0006-0900000000-92ab0c946a713dcb2ef5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminoanthracene 20V, Positive-QTOF	splash10-0006-0900000000-92ab0c946a713dcb2ef5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminoanthracene 40V, Positive-QTOF	splash10-014l-0900000000-684537b5a18e42b7b6a2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminoanthracene 10V, Negative-QTOF	splash10-0006-0900000000-915f4b01f18808556cd5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminoanthracene 20V, Negative-QTOF	splash10-0006-0900000000-915f4b01f18808556cd5	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

11443

KEGG Compound ID

C14417

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11937

PDB ID

Not Available

ChEBI ID

34260

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-Aminoanthracene (HMDB0245007)

MOL for HMDB0245007 (2-Aminoanthracene)

3D MOL for HMDB0245007 (2-Aminoanthracene)

3D SDF for HMDB0245007 (2-Aminoanthracene)

3D-SDF for HMDB0245007 (2-Aminoanthracene)

PDB for HMDB0245007 (2-Aminoanthracene)

3D PDB for HMDB0245007 (2-Aminoanthracene)

SMILES for HMDB0245007 (2-Aminoanthracene)

INCHI for HMDB0245007 (2-Aminoanthracene)

Structure for HMDB0245007 (2-Aminoanthracene)

3D Structure for HMDB0245007 (2-Aminoanthracene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra