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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:19 UTC
Update Date2019-07-23 06:11:58 UTC
HMDB IDHMDB0032859
Secondary Accession Numbers
  • HMDB32859
Metabolite Identification
Common NameAquifoliunine EII
Description2-Methoxynaphthalene, also known as 2-naphthol methyl ether or nerolin, belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. 2-Methoxynaphthalene is an extremely weak basic (essentially neutral) compound (based on its pKa). In plants, it is a major constituents of many gums, including gum arabic, gum gutti and so on. Outside of the human body, 2-Methoxynaphthalene has been detected, but not quantified in, soy beans. This could make 2-methoxynaphthalene a potential biomarker for the consumption of these foods. -(1-5), and ?. Approximately one of the three arabinosyl chains attached to the galactan chain contains succinyl groups. The hydrophobicity of mycolic acids is a barrier to drug entry. -(1-6) glycosidic linkages.
Structure
Data?1563862318
Synonyms
ValueSource
2-Methoxy-naphthaleneHMDB
2-Naphthol methyl etherHMDB
2-Naphthyl methyl etherHMDB
b-Naphthyl methyl etherHMDB
beta -MethoxynaphthaleneHMDB
beta -Naphthol methyl etherHMDB
beta -Naphthyl methyl etherHMDB
beta-MethoxynaphthaleneHMDB
beta-Naphthol mether etherHMDB
beta-Naphthol methyl etherHMDB
beta-Naphthyl methyl etherHMDB
Jara jaraHMDB
Methyl 2-naphthyl etherHMDB
Methyl beta -naphthyl etherHMDB
Methyl beta-naphthyl etherHMDB
NerolinHMDB
Nerolin yara yaraHMDB
Yara yaraHMDB
Yara-yaraHMDB
Yura yaraHMDB
[19,21,24-Tris(acetyloxy)-18,22,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7(12),8,10-trien-20-yl]methyl acetic acidGenerator
Chemical FormulaC34H43NO16
Average Molecular Weight721.7023
Monoisotopic Molecular Weight721.258184333
IUPAC Name[19,21,24-tris(acetyloxy)-18,22,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7(12),8,10-trien-20-yl]methyl acetate
Traditional Name[19,21,24-tris(acetyloxy)-18,22,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7(12),8,10-trien-20-yl]methyl acetate
CAS Registry NumberNot Available
SMILES
CC1C(C)C(=O)OC2C(O)C(OC(C)=O)C3(COC(C)=O)C(OC(C)=O)C(O)C4C(OC(C)=O)C3(OC4(C)COC(=O)C3=C1N=CC=C3)C2(C)O
InChI Identifier
InChI=1S/C34H43NO16/c1-14-15(2)29(42)50-26-24(41)28(49-19(6)39)33(13-45-16(3)36)27(48-18(5)38)23(40)21-25(47-17(4)37)34(33,32(26,8)44)51-31(21,7)12-46-30(43)20-10-9-11-35-22(14)20/h9-11,14-15,21,23-28,40-41,44H,12-13H2,1-8H3
InChI KeySHDBRMQJPSDFRT-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNot Available
Direct ParentNaphthalenes
Alternative Parents
Substituents
  • Naphthalene
  • Anisole
  • Alkyl aryl ether
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.65 g/LALOGPS
logP1.34ALOGPS
logP-1.1ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)12.53ChemAxon
pKa (Strongest Basic)2.61ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area240.61 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity164.49 m³·mol⁻¹ChemAxon
Polarizability70.2 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ikc-2000009100-a330d378f9373505a5bdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03l3-0100839300-56c34dea266cc32dfcf4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ir0-0100009100-03799b8212d2d1d3890bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bu3-1200920000-411a87f0ce2e7558059fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00b9-2000019300-bb5dc61e172b614ddde1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-07gi-3000009100-66830bc553b300075814Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-1900004000-6a67d76aa14f7de1850aSpectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • 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 IDFDB020188
KNApSAcK IDNot Available
Chemspider ID6852
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkΒ-Naphthol methyl ether
METLIN IDNot Available
PubChem Compound7119
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
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.. .