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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 00:54:01 UTC

Update Date

2022-03-07 03:17:43 UTC

HMDB ID

HMDB0060328

Secondary Accession Numbers

HMDB60328

Metabolite Identification

Common Name

1-Nitro-5,6-dihydroxy-dihydronaphthalene

Description

1-Nitro-5,6-dihydroxy-dihydronaphthalene, also known as 1,2-dihydro-5-nitro-1,2-naphthalenediol, belongs to the class of organic compounds known as nitronaphthalenes. These are polycyclic aromatic compounds containing a naphthalene moiety substituted by one or more nitro groups. 1-Nitro-5,6-dihydroxy-dihydronaphthalene is an extremely weak basic (essentially neutral) compound (based on its pKa). 1-Nitro-5,6-dihydroxy-dihydronaphthalene exists in all living organisms, ranging from bacteria to humans. These are polycyclic aromatic compounds containing a naphthalene moiety substituted by one or more nitro groups.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05161317542D          

 15 16  0  0  0  0            999 V2000
   -0.7145    2.0625    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
   -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
    2.1434    1.2375    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
    0.0000    0.8250    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   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
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060328

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C=CC2=C(C=CC=C2N(=O)=O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO4/c12-9-5-4-6-7(10(9)13)2-1-3-8(6)11(14)15/h1-5,9-10,12-13H

> <INCHI_KEY>
VNMNNCGXMBPWIX-UHFFFAOYSA-N

> <FORMULA>
C10H9NO4

> <MOLECULAR_WEIGHT>
207.1828

> <EXACT_MASS>
207.053157781

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.136368668674397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-nitro-1,2-dihydronaphthalene-1,2-diol

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.9364553406666669

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.635595839789609

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.028130916972515

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3837855279770563

> <JCHEM_POLAR_SURFACE_AREA>
86.28

> <JCHEM_REFRACTIVITY>
54.7045

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-nitro-1,2-dihydronaphthalene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    7                                                       
CONECT    3    1    8                                                       
CONECT    4    5    6                                                       
CONECT    5    4    9                                                       
CONECT    6    4    7    8                                                  
CONECT    7    2    6   10                                                  
CONECT    8    3    6   11                                                  
CONECT    9    5   10   12                                                  
CONECT   10    7    9   13                                                  
CONECT   11    8   14   15                                                  
CONECT   12    9                                                            
CONECT   13   10                                                            
CONECT   14   11                                                            
CONECT   15   11                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,2-Dihydro-5-nitro-1,2-naphthalenediol	Kegg

Chemical Formula

C₁₀H₉NO₄

Average Molecular Weight

207.1828

Monoisotopic Molecular Weight

207.053157781

IUPAC Name

5-nitro-1,2-dihydronaphthalene-1,2-diol

Traditional Name

5-nitro-1,2-dihydronaphthalene-1,2-diol

CAS Registry Number

Not Available

SMILES

OC1C=CC2=C(C=CC=C2N(=O)=O)C1O

InChI Identifier

InChI=1S/C10H9NO4/c12-9-5-4-6-7(10(9)13)2-1-3-8(6)11(14)15/h1-5,9-10,12-13H

InChI Key

VNMNNCGXMBPWIX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nitronaphthalenes. These are polycyclic aromatic compounds containing a naphthalene moiety substituted by one or more nitro groups.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

1-nitronaphthalene
Nitroaromatic compound
1,2-diol
C-nitro compound
Secondary alcohol
Organic nitro compound
Organic oxoazanium
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic zwitterion
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

nitronaphthalene (CHEBI:34099 )

Ontology

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
Water Solubility	4.25 g/L	ALOGPS
logP	0.76	ALOGPS
logP	0.94	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	13.03	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	86.28 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	54.7 m³·mol⁻¹	ChemAxon
Polarizability	19.14 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	146.917	31661259
DarkChem	[M-H]-	140.806	31661259
DeepCCS	[M+H]+	144.375	30932474
DeepCCS	[M-H]-	141.979	30932474
DeepCCS	[M-2H]-	176.126	30932474
DeepCCS	[M+Na]+	150.64	30932474
AllCCS	[M+H]+	146.1	32859911
AllCCS	[M+H-H2O]+	142.0	32859911
AllCCS	[M+NH4]+	149.9	32859911
AllCCS	[M+Na]+	151.1	32859911
AllCCS	[M-H]-	142.6	32859911
AllCCS	[M+Na-2H]-	142.6	32859911
AllCCS	[M+HCOO]-	142.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm √ó 2.1 mm; 1.7 Œºmparticle diameter). Predicted by Afia on May 17, 2022.	2.84 minutes	32390414
Predicted by Siyang on May 30, 2022	9.8619 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.09 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1332.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	300.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	99.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	180.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	55.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	253.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	342.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	203.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	724.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	268.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	947.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	226.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	253.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	447.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	311.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	86.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Nitro-5,6-dihydroxy-dihydronaphthalene	OC1C=CC2=C(C=CC=C2N(=O)=O)C1O	3296.9	Standard polar	33892256
1-Nitro-5,6-dihydroxy-dihydronaphthalene	OC1C=CC2=C(C=CC=C2N(=O)=O)C1O	1861.1	Standard non polar	33892256
1-Nitro-5,6-dihydroxy-dihydronaphthalene	OC1C=CC2=C(C=CC=C2N(=O)=O)C1O	1990.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Nitro-5,6-dihydroxy-dihydronaphthalene,1TMS,isomer #1	C[Si](C)(C)OC1C=CC2=C(C=CC=C2[N+](=O)[O-])C1O	1954.5	Semi standard non polar	33892256
1-Nitro-5,6-dihydroxy-dihydronaphthalene,1TMS,isomer #2	C[Si](C)(C)OC1C2=CC=CC([N+](=O)[O-])=C2C=CC1O	1925.7	Semi standard non polar	33892256
1-Nitro-5,6-dihydroxy-dihydronaphthalene,2TMS,isomer #1	C[Si](C)(C)OC1C=CC2=C(C=CC=C2[N+](=O)[O-])C1O[Si](C)(C)C	1965.1	Semi standard non polar	33892256
1-Nitro-5,6-dihydroxy-dihydronaphthalene,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C=CC2=C(C=CC=C2[N+](=O)[O-])C1O	2219.0	Semi standard non polar	33892256
1-Nitro-5,6-dihydroxy-dihydronaphthalene,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C2=CC=CC([N+](=O)[O-])=C2C=CC1O	2182.5	Semi standard non polar	33892256
1-Nitro-5,6-dihydroxy-dihydronaphthalene,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C=CC2=C(C=CC=C2[N+](=O)[O-])C1O[Si](C)(C)C(C)(C)C	2469.3	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-Nitro-5,6-dihydroxy-dihydronaphthalene GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-1900000000-13e43b8969407d22a6ba	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Nitro-5,6-dihydroxy-dihydronaphthalene GC-MS (2 TMS) - 70eV, Positive	splash10-01w0-8091000000-a61f9826eac9053f8e19	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Nitro-5,6-dihydroxy-dihydronaphthalene 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 - 1-Nitro-5,6-dihydroxy-dihydronaphthalene 10V, Positive-QTOF	splash10-0a4i-0290000000-5f650111525bda4a8879	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Nitro-5,6-dihydroxy-dihydronaphthalene 20V, Positive-QTOF	splash10-06tf-0910000000-38330bb48afcdeb6fc97	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Nitro-5,6-dihydroxy-dihydronaphthalene 40V, Positive-QTOF	splash10-114v-2900000000-42c4de7d1a22f8082556	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Nitro-5,6-dihydroxy-dihydronaphthalene 10V, Negative-QTOF	splash10-0a4r-0490000000-4e29f6448bdf459d27e5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Nitro-5,6-dihydroxy-dihydronaphthalene 20V, Negative-QTOF	splash10-0a4i-0290000000-3673e2082b35d1b6057b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Nitro-5,6-dihydroxy-dihydronaphthalene 40V, Negative-QTOF	splash10-001i-1910000000-fb52e2bf9273edaeb255	2017-10-06	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

Not Available

KEGG Compound ID

C14801

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11954052

PDB ID

Not Available

ChEBI ID

34099

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

Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Enzymes

Enzyme Details

1. Epoxide hydrolase 1

General function:: Involved in catalytic activity
Specific function:: Biotransformation enzyme that catalyzes the hydrolysis of arene and aliphatic epoxides to less reactive and more water soluble dihydrodiols by the trans addition of water.
Gene Name:: EPHX1
Uniprot ID:: P07099
Molecular weight:: 52948.48

Reactions

1-Nitronaphthalene-5,6-oxide + Water → 1-Nitro-5,6-dihydroxy-dihydronaphthalene	details

Showing metabocard for 1-Nitro-5,6-dihydroxy-dihydronaphthalene (HMDB0060328)

MOL for HMDB0060328 (1-Nitro-5,6-dihydroxy-dihydronaphthalene)

3D MOL for HMDB0060328 (1-Nitro-5,6-dihydroxy-dihydronaphthalene)

3D SDF for HMDB0060328 (1-Nitro-5,6-dihydroxy-dihydronaphthalene)

3D-SDF for HMDB0060328 (1-Nitro-5,6-dihydroxy-dihydronaphthalene)

PDB for HMDB0060328 (1-Nitro-5,6-dihydroxy-dihydronaphthalene)

3D PDB for HMDB0060328 (1-Nitro-5,6-dihydroxy-dihydronaphthalene)

SMILES for HMDB0060328 (1-Nitro-5,6-dihydroxy-dihydronaphthalene)

INCHI for HMDB0060328 (1-Nitro-5,6-dihydroxy-dihydronaphthalene)

Structure for HMDB0060328 (1-Nitro-5,6-dihydroxy-dihydronaphthalene)

3D Structure for HMDB0060328 (1-Nitro-5,6-dihydroxy-dihydronaphthalene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

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