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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:25:31 UTC

Update Date

2021-09-26 22:51:53 UTC

HMDB ID

HMDB0244253

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,8,9-Trihydroxyanthracene

Description

1,8,9-Trihydroxyanthracene, also known as 1,8-dihydroxy-9-anthranol or anthralin, 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 a significant number of articles have been published on 1,8,9-Trihydroxyanthracene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,8,9-trihydroxyanthracene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,8,9-Trihydroxyanthracene 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


  Mrv1533004231520172D          

 17 19  0  0  0  0            999 V2000
    2.1434   -3.7125    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
    1.4289   -2.4750    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -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 O   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
  1  2  1  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  2 17  2  0  0  0  0
  6 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244253

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=CC2=CC3=CC=CC(O)=C3C(O)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-7,15-17H

> <INCHI_KEY>
YUTJCNNFTOIOGT-UHFFFAOYSA-N

> <FORMULA>
C14H10O3

> <MOLECULAR_WEIGHT>
226.231

> <EXACT_MASS>
226.062994182

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
23.142940438278973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
anthracene-1,8,9-triol

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
3.041503364333333

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.444486917801225

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.311759163848615

> <JCHEM_PKA_STRONGEST_BASIC>
-5.657132423029641

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
64.90110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lasan

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    8   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    2    6                                                  
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

COMPND    HMDB0244253
HETATM    1  O1  UNL     1       2.193   2.616  -0.693  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.159   1.285  -0.938  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.234   0.717  -1.644  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.277  -0.612  -1.931  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.242  -1.414  -1.518  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.164  -0.865  -0.814  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.133  -1.681  -0.406  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.954  -1.203   0.289  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.985  -2.041   0.692  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.081  -1.594   1.386  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.122  -0.259   1.672  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.118   0.615   1.291  1.00  0.00           C  
HETATM   13  O2  UNL     1      -2.222   1.944   1.612  1.00  0.00           O  
HETATM   14  C12 UNL     1      -1.006   0.151   0.585  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.014   1.009   0.192  1.00  0.00           C  
HETATM   16  O3  UNL     1      -0.015   2.321   0.468  1.00  0.00           O  
HETATM   17  C14 UNL     1       1.110   0.480  -0.518  1.00  0.00           C  
HETATM   18  H1  UNL     1       1.679   3.298  -0.274  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.051   1.381  -1.963  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.129  -1.049  -2.487  1.00  0.00           H  
HETATM   21  H4  UNL     1       2.251  -2.478  -1.733  1.00  0.00           H  
HETATM   22  H5  UNL     1       0.200  -2.728  -0.650  1.00  0.00           H  
HETATM   23  H6  UNL     1      -1.912  -3.084   0.445  1.00  0.00           H  
HETATM   24  H7  UNL     1      -3.892  -2.228   1.708  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.974   0.144   2.222  1.00  0.00           H  
HETATM   26  H9  UNL     1      -3.026   2.273   2.121  1.00  0.00           H  
HETATM   27  H10 UNL     1      -0.530   3.004   0.887  1.00  0.00           H  
CONECT    1    2   18
CONECT    2    3    3   17
CONECT    3    4   19
CONECT    4    5    5   20
CONECT    5    6   21
CONECT    6    7    7   17
CONECT    7    8   22
CONECT    8    9    9   14
CONECT    9   10   23
CONECT   10   11   11   24
CONECT   11   12   25
CONECT   12   13   14   14
CONECT   13   26
CONECT   14   15
CONECT   15   16   17   17
CONECT   16   27
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,8,9-Anthratriol	ChEBI
1,8-Dihydroxy-9-anthranol	ChEBI
1,8-Dihydroxyanthranol	ChEBI
Anthralin	ChEBI
1,8,9-Anthracenetriol	HMDB
1,8-Dihydroxy-9-anthrone	HMDB
Anthranol	HMDB
Cygnoline	HMDB
Dithrocream	HMDB
Lasan	HMDB
Ditranol fna	HMDB
1,8 Dihydroxy 9 anthrone	HMDB
Cignolin	HMDB
Dihydroxyanthranol	HMDB
Micanol	HMDB
Psoradrate	HMDB
Psoricrème	HMDB
1,8-Dihydroxy-9(10H)-anthracenone	HMDB
Anthraforte	HMDB
Dithranol	HMDB
FNA, ditranol	HMDB
1,8,9-Trihydroxyanthracene	ChEBI

Chemical Formula

C₁₄H₁₀O₃

Average Molecular Weight

226.231

Monoisotopic Molecular Weight

226.062994182

IUPAC Name

anthracene-1,8,9-triol

Traditional Name

lasan

CAS Registry Number

Not Available

SMILES

OC1=CC=CC2=CC3=CC=CC(O)=C3C(O)=C12

InChI Identifier

InChI=1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-7,15-17H

InChI Key

YUTJCNNFTOIOGT-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
1-naphthol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

anthracenetriol (CHEBI:2756 )

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	2.51	ALOGPS
logP	3.04	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	8.31	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	64.9 m³·mol⁻¹	ChemAxon
Polarizability	23.14 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-2H]-	184.137	30932474
DeepCCS	[M+Na]+	159.515	30932474
AllCCS	[M+H]+	151.7	32859911
AllCCS	[M+H-H2O]+	147.9	32859911
AllCCS	[M+NH4]+	155.2	32859911
AllCCS	[M+Na]+	156.2	32859911
AllCCS	[M-H]-	148.9	32859911
AllCCS	[M+Na-2H]-	148.2	32859911
AllCCS	[M+HCOO]-	147.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,8,9-Trihydroxyanthracene	OC1=CC=CC2=CC3=CC=CC(O)=C3C(O)=C12	4307.0	Standard polar	33892256
1,8,9-Trihydroxyanthracene	OC1=CC=CC2=CC3=CC=CC(O)=C3C(O)=C12	2429.5	Standard non polar	33892256
1,8,9-Trihydroxyanthracene	OC1=CC=CC2=CC3=CC=CC(O)=C3C(O)=C12	2638.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,8,9-Trihydroxyanthracene GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-0390000000-8f2f7b8de2625afbfb7f	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,8,9-Trihydroxyanthracene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,8,9-Trihydroxyanthracene GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,8,9-Trihydroxyanthracene GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,8,9-Trihydroxyanthracene GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,8,9-Trihydroxyanthracene GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,8,9-Trihydroxyanthracene GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,8,9-Trihydroxyanthracene GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,8,9-Trihydroxyanthracene GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,8,9-Trihydroxyanthracene GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,8,9-Trihydroxyanthracene GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,8,9-Trihydroxyanthracene GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,8,9-Trihydroxyanthracene ESI-TOF 10V, Negative-QTOF	splash10-014i-0930000000-4487926a00e47414c95a	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,8,9-Trihydroxyanthracene ESI-TOF 30V, Negative-QTOF	splash10-014i-0930000000-4487926a00e47414c95a	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,8,9-Trihydroxyanthracene ESI-TOF 20V, Negative-QTOF	splash10-014i-0930000000-4487926a00e47414c95a	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,8,9-Trihydroxyanthracene ESI-TOF , Negative-QTOF	splash10-00di-0090000000-58786da83aea763f1691	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,8,9-Trihydroxyanthracene ESI-TOF 50V, Negative-QTOF	splash10-0002-0030900000-57af84ac9eda79ceeb92	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,8,9-Trihydroxyanthracene ESI-TOF 40V, Negative-QTOF	splash10-0002-0020900000-2dbcc5b06309066d63b5	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,8,9-Trihydroxyanthracene 20V, Positive-QTOF	splash10-0002-0000900000-b9dade3ad17712ada0ba	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,8,9-Trihydroxyanthracene 50V, Positive-QTOF	splash10-0002-0030900000-57af84ac9eda79ceeb92	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,8,9-Trihydroxyanthracene 40V, Positive-QTOF	splash10-0002-0020900000-2dbcc5b06309066d63b5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,8,9-Trihydroxyanthracene 10V, Positive-QTOF	splash10-0002-0000900000-9f3e2937c51d6775e3c5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,8,9-Trihydroxyanthracene 30V, Positive-QTOF	splash10-0002-0000900000-446b7a0f78daebb78c02	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8,9-Trihydroxyanthracene 10V, Positive-QTOF	splash10-004i-0090000000-aabf07e85a6d3d41f8ff	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8,9-Trihydroxyanthracene 20V, Positive-QTOF	splash10-004i-0090000000-3d8bc6315d4e6e93f184	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8,9-Trihydroxyanthracene 40V, Positive-QTOF	splash10-004l-3390000000-e712fd1b449841005001	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8,9-Trihydroxyanthracene 10V, Negative-QTOF	splash10-004i-0090000000-9de2717a8ece4465a8b1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8,9-Trihydroxyanthracene 20V, Negative-QTOF	splash10-004i-0090000000-9de2717a8ece4465a8b1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8,9-Trihydroxyanthracene 40V, Negative-QTOF	splash10-004i-4290000000-ff975e4f0a465d83e847	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8,9-Trihydroxyanthracene 10V, Positive-QTOF	splash10-004i-0090000000-1158eb6b952d47f22859	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8,9-Trihydroxyanthracene 20V, Positive-QTOF	splash10-004i-0090000000-1158eb6b952d47f22859	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8,9-Trihydroxyanthracene 40V, Positive-QTOF	splash10-0592-1910000000-930d4afa0a742bf88fac	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8,9-Trihydroxyanthracene 10V, Negative-QTOF	splash10-004i-0090000000-6929adb4eb50cc47a297	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8,9-Trihydroxyanthracene 20V, Negative-QTOF	splash10-004i-0390000000-0e76f7dde54cddac6b53	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8,9-Trihydroxyanthracene 40V, Negative-QTOF	splash10-004i-0290000000-4ef51a7c6b7b45158c60	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

9775

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10187

PDB ID

Not Available

ChEBI ID

2756

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 1,8,9-Trihydroxyanthracene (HMDB0244253)

MOL for HMDB0244253 (1,8,9-Trihydroxyanthracene)

3D MOL for HMDB0244253 (1,8,9-Trihydroxyanthracene)

3D SDF for HMDB0244253 (1,8,9-Trihydroxyanthracene)

3D-SDF for HMDB0244253 (1,8,9-Trihydroxyanthracene)

PDB for HMDB0244253 (1,8,9-Trihydroxyanthracene)

3D PDB for HMDB0244253 (1,8,9-Trihydroxyanthracene)

SMILES for HMDB0244253 (1,8,9-Trihydroxyanthracene)

INCHI for HMDB0244253 (1,8,9-Trihydroxyanthracene)

Structure for HMDB0244253 (1,8,9-Trihydroxyanthracene)

3D Structure for HMDB0244253 (1,8,9-Trihydroxyanthracene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra