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Showing metabocard for Anthracene (HMDB0248460)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:47:22 UTC
Update Date2022-11-23 21:46:38 UTC
HMDB IDHMDB0248460
Secondary Accession NumbersNone
Metabolite Identification
Common NameAnthracene
DescriptionANTHRACENE, also known as anthrazen, belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. ANTHRACENE has been detected, but not quantified in, a few different foods, such as carrots (Daucus carota ssp. sativus), lettuces (Lactuca sativa), and sorrels (Rumex acetosa). This could make anthracene a potential biomarker for the consumption of these foods. ANTHRACENE is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on ANTHRACENE. This compound has been identified in human blood as reported by (PMID: 31557052 ). Anthracene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Anthracene 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0248460 (Anthracene)


  Mrv1652304272019042D          

 14 16  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0248460 (Anthracene)

HMDB0248460
     RDKit          3D
ANTHRACENE
 24 26  0  0  0  0  0  0  0  0999 V2000
    3.5752   -0.8216    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644    0.4807    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981    1.1830   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478    0.5910   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978    1.3010   -0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568    0.7030   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3193    1.3998   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5618    0.8233   -0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6369   -0.4788    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989   -1.2034    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626   -0.5974    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0816   -1.2949    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613   -0.7112    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3263   -1.4206    0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4991   -1.3540    0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134    0.9860   -0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195    2.1950   -0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126    2.3181   -0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454    2.4205   -0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4838    1.3824   -0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6298   -0.9219    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345   -2.2249    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747   -2.3153    0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2705   -2.4399    0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  1  1  0
 13  4  1  0
 11  6  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  5 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 12 23  1  0
 14 24  1  0
M  END
Download

3D SDF for HMDB0248460 (Anthracene)


  Mrv1652304272019042D          

 14 16  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248460

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H

> <INCHI_KEY>
MWPLVEDNUUSJAV-UHFFFAOYSA-N

> <FORMULA>
C14H10

> <MOLECULAR_WEIGHT>
178.2292

> <EXACT_MASS>
178.07825032

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
20.608963016331202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
anthracene

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
3.9521993293333337

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
58.9584

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.84e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anthracene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0248460 (Anthracene)

HMDB0248460
     RDKit          3D
ANTHRACENE
 24 26  0  0  0  0  0  0  0  0999 V2000
    3.5752   -0.8216    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644    0.4807    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981    1.1830   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478    0.5910   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978    1.3010   -0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568    0.7030   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3193    1.3998   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5618    0.8233   -0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6369   -0.4788    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989   -1.2034    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626   -0.5974    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0816   -1.2949    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613   -0.7112    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3263   -1.4206    0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4991   -1.3540    0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134    0.9860   -0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195    2.1950   -0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126    2.3181   -0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454    2.4205   -0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4838    1.3824   -0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6298   -0.9219    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345   -2.2249    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747   -2.3153    0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2705   -2.4399    0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  1  1  0
 13  4  1  0
 11  6  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  5 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 12 23  1  0
 14 24  1  0
M  END
Download

PDB for HMDB0248460 (Anthracene)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.390   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.160   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.850   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.390   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.540   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.080   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.080   2.667   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.850   1.334   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    6                                                       
CONECT    3    4    7                                                       
CONECT    4    3    8                                                       
CONECT    5    1   11                                                       
CONECT    6    2   12                                                       
CONECT    7    3   13                                                       
CONECT    8    4   14                                                       
CONECT    9   11   13                                                       
CONECT   10   12   14                                                       
CONECT   11    5    9   12                                                  
CONECT   12    6   10   11                                                  
CONECT   13    7    9   14                                                  
CONECT   14    8   10   13                                                  
MASTER        0    0    0    0    0    0    0    0   14    0   32    0
END
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3D PDB for HMDB0248460 (Anthracene)

COMPND    HMDB0248460
HETATM    1  C1  UNL     1       3.575  -0.822   0.472  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.664   0.481   0.025  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.498   1.183  -0.254  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.248   0.591  -0.088  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.098   1.301  -0.369  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.157   0.703  -0.201  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.319   1.400  -0.478  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.562   0.823  -0.318  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.637  -0.479   0.130  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.499  -1.203   0.416  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.263  -0.597   0.245  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.082  -1.295   0.522  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.161  -0.711   0.359  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.326  -1.421   0.640  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.499  -1.354   0.685  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.613   0.986  -0.121  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.520   2.195  -0.603  1.00  0.00           H  
HETATM   18  H4  UNL     1       0.113   2.318  -0.720  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.245   2.420  -0.829  1.00  0.00           H  
HETATM   20  H6  UNL     1      -4.484   1.382  -0.539  1.00  0.00           H  
HETATM   21  H7  UNL     1      -4.630  -0.922   0.252  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.535  -2.225   0.768  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.175  -2.315   0.872  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.270  -2.440   0.991  1.00  0.00           H  
CONECT    1    2    2   14   15
CONECT    2    3   16
CONECT    3    4    4   17
CONECT    4    5   13
CONECT    5    6    6   18
CONECT    6    7   11
CONECT    7    8    8   19
CONECT    8    9   20
CONECT    9   10   10   21
CONECT   10   11   22
CONECT   11   12   12
CONECT   12   13   23
CONECT   13   14   14
CONECT   14   24
END
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SMILES for HMDB0248460 (Anthracene)

C1=CC2=CC3=CC=CC=C3C=C2C=C1
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INCHI for HMDB0248460 (Anthracene)

InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
AnthrazenChEBI
Anthracene, sodium salt, ion (1-)HMDB
Chemical FormulaC14H10
Average Molecular Weight178.2292
Monoisotopic Molecular Weight178.07825032
IUPAC Nameanthracene
Traditional Nameanthracene
CAS Registry NumberNot Available
SMILES
C1=CC2=CC3=CC=CC=C3C=C2C=C1
InChI Identifier
InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H
InChI KeyMWPLVEDNUUSJAV-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassAnthracenes
Sub ClassNot Available
Direct ParentAnthracenes
Alternative Parents
Substituents
  • Anthracene
  • Aromatic hydrocarbon
  • Polycyclic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.56ALOGPS
logP3.95ChemAxon
logS-5.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity58.96 m³·mol⁻¹ChemAxon
Polarizability20.61 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+144.66430932474
DeepCCS[M-H]-142.26830932474
DeepCCS[M-2H]-177.14630932474
DeepCCS[M+Na]+151.69330932474
AllCCS[M+H]+137.232859911
AllCCS[M+H-H2O]+132.732859911
AllCCS[M+NH4]+141.532859911
AllCCS[M+Na]+142.832859911
AllCCS[M-H]-140.332859911
AllCCS[M+Na-2H]-139.932859911
AllCCS[M+HCOO]-139.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ANTHRACENEC1=CC2=CC3=CC=CC=C3C=C2C=C12754.8Standard polar33892256
ANTHRACENEC1=CC2=CC3=CC=CC=C3C=C2C=C11744.7Standard non polar33892256
ANTHRACENEC1=CC2=CC3=CC=CC=C3C=C2C=C11792.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Anthracene GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-0900000000-d3d9e217ff8f2666316b2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Anthracene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-004i-2900000000-675a19db0c1732536f9c2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anthracene 10V, Positive-QTOFsplash10-004i-0900000000-57a407595d8d4d4f83602016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anthracene 20V, Positive-QTOFsplash10-004i-0900000000-57a407595d8d4d4f83602016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anthracene 40V, Positive-QTOFsplash10-004i-1900000000-7b27938dfa3a7a68eaf42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anthracene 10V, Negative-QTOFsplash10-004i-0900000000-1441cd503a5c1f7bffa72016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anthracene 20V, Negative-QTOFsplash10-004i-0900000000-1441cd503a5c1f7bffa72016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anthracene 40V, Negative-QTOFsplash10-004i-0900000000-d151e8f9f566ca0e402f2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anthracene 10V, Positive-QTOFsplash10-004i-0900000000-2afa14fa908f69024c442021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anthracene 20V, Positive-QTOFsplash10-004i-0900000000-2afa14fa908f69024c442021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anthracene 40V, Positive-QTOFsplash10-004i-0900000000-86e8a779c98b6b6a02ab2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anthracene 10V, Negative-QTOFsplash10-004i-0900000000-a5c7c61e51665431ac9b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anthracene 20V, Negative-QTOFsplash10-004i-0900000000-a5c7c61e51665431ac9b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anthracene 40V, Negative-QTOFsplash10-004i-0900000000-a5c7c61e51665431ac9b2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB006967
KNApSAcK IDC00002864
Chemspider ID8111
KEGG Compound IDC14315
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAnthracene
METLIN IDNot Available
PubChem Compound8418
PDB IDNot Available
ChEBI ID35298
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1220231
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]