MiMeDB: Showing metabocard for 1,3,8-trihydroxynaphthalene (MMDBc0054143)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 22:54:57 UTC

Update Date

2022-09-01 02:27:30 UTC

Metabolite ID

MMDBc0054143

Metabolite Identification

Common Name

1,3,8-trihydroxynaphthalene

Description

Structure

MOL SDF PDB SMILES InChI

HEADER    PROTEIN                                 08-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-JUN-15         0                                  
HETATM    1  C   UNK     0      23.680 -17.795   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.680 -19.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.017 -17.011   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.343 -17.039   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.024 -20.112   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.343 -20.112   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.361 -17.788   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      25.010 -15.569   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      21.027 -17.795   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      22.343 -15.513   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      26.340 -19.384   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.027 -19.335   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      27.642 -20.168   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9   10                                                  
CONECT    5    2   11                                                       
CONECT    6    2   12                                                       
CONECT    7    3   11                                                       
CONECT    8    3                                                            
CONECT    9    4   12                                                       
CONECT   10    4                                                            
CONECT   11    5   13    7                                                  
CONECT   12    6    9                                                       
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

Synonyms

Value	Source
1,3,8-Trihydroxynaphthalene	ChEBI

Molecular Formula

C₁₀H₈O₃

Average Mass

176.171

Monoisotopic Mass

176.047344118

IUPAC Name

naphthalene-1,3,8-triol

Traditional Name

1,3,8-trihydroxynaphthalene

CAS Registry Number

Not Available

SMILES

OC1=CC2=C(C(O)=CC=C2)C(O)=C1

InChI Identifier

InChI=1S/C10H8O3/c11-7-4-6-2-1-3-8(12)10(6)9(13)5-7/h1-5,11-13H

InChI Key

USWUTUCXLQBQCG-UHFFFAOYSA-N

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthols and derivatives

Direct Parent

Naphthols and derivatives

Alternative Parents

Substituents

1-naphthol
2-naphthol
Polyol
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

naphthalenetriol (CHEBI:18393 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.3 g/L	ALOGPS
logP	1.39	ALOGPS
logP	2.05	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	8.58	ChemAxon
pKa (Strongest Basic)	-5.6	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	48.45 m³·mol⁻¹	ChemAxon
Polarizability	17.31 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	4

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

388539

KEGG Compound ID

C01173

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

439428

PDB ID

Not Available

ChEBI ID

18393

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for 1,3,8-trihydroxynaphthalene (MMDBc0054143)

MOL for #<Metabolite:0x00007fdb10c26058>

3D MOL for #<Metabolite:0x00007fdb10c26058>

3D SDF for #<Metabolite:0x00007fdb10c26058>

3D-SDF for #<Metabolite:0x00007fdb10c26058>

PDB for #<Metabolite:0x00007fdb10c26058>

3D PDB for #<Metabolite:0x00007fdb10c26058>

SMILES for #<Metabolite:0x00007fdb10c26058>

INCHI for #<Metabolite:0x00007fdb10c26058>

Structure for #<Metabolite:0x00007fdb10c26058>

3D Structure for #<Metabolite:0x00007fdb10c26058>