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Showing metabocard for 4-Methoxy-1-naphthol (HMDB0032727)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:51:26 UTC
Update Date2023-02-21 17:22:36 UTC
HMDB IDHMDB0032727
Secondary Accession Numbers
  • HMDB32727
Metabolite Identification
Common Name4-Methoxy-1-naphthol
Description4-Methoxy-1-naphthol 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. 4-Methoxy-1-naphthol has been detected, but not quantified in, several different foods, such as beverages, black tea, herbs and spices, herbal tea, and teas (Camellia sinensis). This could make 4-methoxy-1-naphthol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-Methoxy-1-naphthol.
Structure
Data?1677000156
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032727 (4-Methoxy-1-naphthol)


  Mrv0541 05061306392D          

 13 14  0  0  0  0            999 V2000
    3.5724    3.7125    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
    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
    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
    2.1434    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
    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
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  1  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032727 (4-Methoxy-1-naphthol)

HMDB0032727
     RDKit          3D
4-Methoxy-1-naphthol
 23 24  0  0  0  0  0  0  0  0999 V2000
    3.3973   -1.1453   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350   -1.1943   -0.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488   -0.1479   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    1.1026   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746    2.1100   -0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7673    1.8650   -0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    2.8775   -0.5780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659    0.6126    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699    0.3214    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8488   -0.9068    0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8976   -1.8972    0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004   -1.6054    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1750   -0.3717    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124   -0.7844    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6872   -0.5653   -1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7393   -2.2024   -0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322    1.2776   -0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8144    3.1043   -1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6558    2.8244   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222    1.0853    0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8941   -1.1099    1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2184   -2.8638    1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1658   -2.3862    0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  3  1  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
  7 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
M  END
Download

3D SDF for HMDB0032727 (4-Methoxy-1-naphthol)


  Mrv0541 05061306392D          

 13 14  0  0  0  0            999 V2000
    3.5724    3.7125    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
    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
    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
    2.1434    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
    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
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  1  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032727

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H10O2/c1-13-11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7,12H,1H3

> <INCHI_KEY>
BOTGCZBEERTTDQ-UHFFFAOYSA-N

> <FORMULA>
C11H10O2

> <MOLECULAR_WEIGHT>
174.1959

> <EXACT_MASS>
174.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.340537509700415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxynaphthalen-1-ol

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.501485985333333

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.566377319552807

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8334525595571725

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
50.95230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxynaphthalen-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032727 (4-Methoxy-1-naphthol)

HMDB0032727
     RDKit          3D
4-Methoxy-1-naphthol
 23 24  0  0  0  0  0  0  0  0999 V2000
    3.3973   -1.1453   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350   -1.1943   -0.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488   -0.1479   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    1.1026   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746    2.1100   -0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7673    1.8650   -0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    2.8775   -0.5780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659    0.6126    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699    0.3214    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8488   -0.9068    0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8976   -1.8972    0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004   -1.6054    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1750   -0.3717    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124   -0.7844    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6872   -0.5653   -1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7393   -2.2024   -0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322    1.2776   -0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8144    3.1043   -1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6558    2.8244   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222    1.0853    0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8941   -1.1099    1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2184   -2.8638    1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1658   -2.3862    0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  3  1  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
  7 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
M  END
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PDB for HMDB0032727 (4-Methoxy-1-naphthol)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   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       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   2.310   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       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    9                                                       
CONECT    6    7   10                                                       
CONECT    7    6   11                                                       
CONECT    8    4    9   10                                                  
CONECT    9    5    8   11                                                  
CONECT   10    6    8   12                                                  
CONECT   11    7    9   13                                                  
CONECT   12   10                                                            
CONECT   13    1   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0032727 (4-Methoxy-1-naphthol)

COMPND    HMDB0032727
HETATM    1  C1  UNL     1       3.397  -1.145  -0.278  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.035  -1.194  -0.008  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.149  -0.148  -0.168  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.499   1.103  -0.622  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.575   2.110  -0.762  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.767   1.865  -0.436  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.691   2.878  -0.578  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.166   0.613   0.027  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.470   0.321   0.361  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.849  -0.907   0.813  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.898  -1.897   0.943  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.600  -1.605   0.611  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.175  -0.372   0.148  1.00  0.00           C  
HETATM   14  H1  UNL     1       4.012  -0.784   0.578  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.687  -0.565  -1.158  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.739  -2.202  -0.453  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.532   1.278  -0.869  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.814   3.104  -1.116  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.656   2.824  -0.382  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.222   1.085   0.264  1.00  0.00           H  
HETATM   21  H8  UNL     1      -3.894  -1.110   1.071  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.218  -2.864   1.303  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.166  -2.386   0.710  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   17
CONECT    5    6    6   18
CONECT    6    7    8
CONECT    7   19
CONECT    8    9    9   13
CONECT    9   10   20
CONECT   10   11   11   21
CONECT   11   12   22
CONECT   12   13   13   23
END
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SMILES for HMDB0032727 (4-Methoxy-1-naphthol)

COC1=CC=C(O)C2=CC=CC=C12
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INCHI for HMDB0032727 (4-Methoxy-1-naphthol)

InChI=1S/C11H10O2/c1-13-11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7,12H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Hydroxy-4-methoxynaphthaleneHMDB
4-Methoxy-1-naphthalenolHMDB
4-Methoxy-1-naphtholMeSH
Walrycin aMeSH
Chemical FormulaC11H10O2
Average Molecular Weight174.1959
Monoisotopic Molecular Weight174.068079564
IUPAC Name4-methoxynaphthalen-1-ol
Traditional Name4-methoxynaphthalen-1-ol
CAS Registry Number84-85-5
SMILES
COC1=CC=C(O)C2=CC=CC=C12
InChI Identifier
InChI=1S/C11H10O2/c1-13-11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7,12H,1H3
InChI KeyBOTGCZBEERTTDQ-UHFFFAOYSA-N
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthols and derivatives
Direct ParentNaphthols and derivatives
Alternative Parents
Substituents
  • 1-naphthol
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point124 - 126 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility962.8 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.32 g/LALOGPS
logP2.71ALOGPS
logP2.5ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)9.57ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity50.95 m³·mol⁻¹ChemAxon
Polarizability18.34 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+138.3931661259
DarkChem[M-H]-136.83631661259
DeepCCS[M-2H]-169.36330932474
DeepCCS[M+Na]+144.90230932474
AllCCS[M+H]+135.732859911
AllCCS[M+H-H2O]+131.132859911
AllCCS[M+NH4]+139.932859911
AllCCS[M+Na]+141.132859911
AllCCS[M-H]-135.832859911
AllCCS[M+Na-2H]-136.132859911
AllCCS[M+HCOO]-136.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Methoxy-1-naphtholCOC1=CC=C(O)C2=CC=CC=C122754.0Standard polar33892256
4-Methoxy-1-naphtholCOC1=CC=C(O)C2=CC=CC=C121559.1Standard non polar33892256
4-Methoxy-1-naphtholCOC1=CC=C(O)C2=CC=CC=C121741.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Methoxy-1-naphthol,1TMS,isomer #1COC1=CC=C(O[Si](C)(C)C)C2=CC=CC=C121762.8Semi standard non polar33892256
4-Methoxy-1-naphthol,1TBDMS,isomer #1COC1=CC=C(O[Si](C)(C)C(C)(C)C)C2=CC=CC=C122014.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methoxy-1-naphthol GC-MS (Non-derivatized) - 70eV, Positivesplash10-05gj-0900000000-178b27dbddb6e5dd81292017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methoxy-1-naphthol GC-MS (1 TMS) - 70eV, Positivesplash10-00ea-8690000000-73dbe3159027945c60b22017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methoxy-1-naphthol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxy-1-naphthol 10V, Positive-QTOFsplash10-004i-0900000000-8e8804799e948cea1c892016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxy-1-naphthol 20V, Positive-QTOFsplash10-004i-0900000000-5813807f93e64c20eae92016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxy-1-naphthol 40V, Positive-QTOFsplash10-0006-1900000000-9642fe3c3aca61062c382016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxy-1-naphthol 10V, Negative-QTOFsplash10-00di-0900000000-f6059594b0bbc31efd642016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxy-1-naphthol 20V, Negative-QTOFsplash10-00di-0900000000-d251b5279f1a96bad0272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxy-1-naphthol 40V, Negative-QTOFsplash10-0a4i-0900000000-7c8693f5a0be6f1af7842016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxy-1-naphthol 10V, Positive-QTOFsplash10-004i-0900000000-105c765dae0f39803f2c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxy-1-naphthol 20V, Positive-QTOFsplash10-004i-0900000000-105c765dae0f39803f2c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxy-1-naphthol 40V, Positive-QTOFsplash10-004i-9700000000-36a813f846b0813551cb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxy-1-naphthol 10V, Negative-QTOFsplash10-00di-0900000000-9ecebaf6708c769393282021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxy-1-naphthol 20V, Negative-QTOFsplash10-00di-0900000000-e006a7504db8a2eeaa432021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxy-1-naphthol 40V, Negative-QTOFsplash10-0a6r-3900000000-f45797b4c6504e5f4cbe2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010688
KNApSAcK IDC00058219
Chemspider ID59913
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound66542
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1204261
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .