alpha-Copaene (CHEM022788)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 18:53:01 UTC
Update Date2016-11-09 01:17:34 UTC
Accession NumberCHEM022788
Identification
Common Namealpha-Copaene
ClassSmall Molecule
DescriptionA naphthalenesulfonic acid that is naphthalene-1-sulfonic acid substituted by a phenylamino group at position 8.
Contaminant Sources
  • FooDB Chemicals
  • HMDB Contaminants - Feces
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(Phenylamino)-8-naphthalenesulfonic acidChEBI
1-ANILINO-8-naphthalene sulfonATEChEBI
1-Anilino-8-naphthalenesulfonateChEBI
1-Anilino-8-naphthalenesulfonic acidChEBI
8-Anilino-1-naphthalene sulfonic acidChEBI
8-Anilinonaphthalene-1-sulphonic acidChEBI
ANSChEBI
1-(Phenylamino)-8-naphthalenesulfonateGenerator
1-(Phenylamino)-8-naphthalenesulphonateGenerator
1-(Phenylamino)-8-naphthalenesulphonic acidGenerator
1-ANILINO-8-naphthalene sulfonic acidGenerator
1-ANILINO-8-naphthalene sulphonateGenerator
1-ANILINO-8-naphthalene sulphonic acidGenerator
1-Anilino-8-naphthalenesulphonateGenerator
1-Anilino-8-naphthalenesulphonic acidGenerator
8-Anilino-1-naphthalene sulphonateGenerator
8-Anilino-1-naphthalene sulphonic acidGenerator
8-Anilinonaphthalene-1-sulfonateGenerator
8-Anilinonaphthalene-1-sulfonic acidGenerator
8-Anilinonaphthalene-1-sulphonateGenerator
1-Anilino-8-naphthalenesulfonate, monoammonium salt, hemihydrateHMDB
1-Anilino-8-naphthalenesulfonate, monosodium saltHMDB
1-Anilinonaphthalene-8-sulfonic acidHMDB
1-Anilino-8-naphthalenesulfonate, magnesium (2:1)HMDB
1,8-ANSHMDB
1-Anilino-8-naphthalenesulfonate, 3H-labeledHMDB
1-Anilino-8-naphthalenesulfonate, ion(1-)HMDB
1-Anilino-8-naphthalenesulfonate, monoammonium saltHMDB
(1S,6S,7S,8S)-8-Isopropyl-1,3-dimethyltricyclo[4.4.0.0(2,7)]dec-3-eneChEBI
8-Isopropyl-1,3-dimethyltricyclo(4.4.0.02,7)dec-3-eneChEBI
CopaeneChEBI
a-CopaeneGenerator
α-copaeneGenerator
Chemical FormulaC15H24
Average Molecular Mass204.357 g/mol
Monoisotopic Mass204.188 g/mol
CAS Registry Number3856-25-5
IUPAC Name(1S,6S,7S,8S)-1,3-dimethyl-8-(propan-2-yl)tricyclo[4.4.0.0^{2,7}]dec-3-ene
Traditional Name(1S,6S,7S,8S)-8-isopropyl-1,3-dimethyltricyclo[4.4.0.0^{2,7}]dec-3-ene
SMILES[H][C@@]12C3C(C)=CC[C@]1([H])[C@]3(C)CC[C@H]2C(C)C
InChI IdentifierInChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12-,13-,14?,15-/m0/s1
InChI KeyVLXDPFLIRFYIME-XIQJJJERSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthalene sulfonic acids and derivatives
Direct Parent1-naphthalene sulfonates
Alternative Parents
Substituents
  • 1-naphthalene sulfonate
  • 1-naphthalene sulfonic acid or derivatives
  • Arylsulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • Aniline or substituted anilines
  • Monocyclic benzene moiety
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Organosulfonic acid
  • Secondary amine
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organosulfur compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0018 g/LALOGPS
logP3.75ALOGPS
logP4.09ChemAxon
logS-5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity65.77 m³·mol⁻¹ChemAxon
Polarizability16.34 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dl-6910000000-819571f4000f4ce2f677Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0190000000-a9c75307ad9fa7e5726bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0390000000-12dc458834cb96e2536dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-059i-0920000000-4d0945c6547417b0848dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-5fefaad65bd188e67a4eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0090000000-2342a92a86b61876ef46Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udr-0950000000-518835a78468ff13b3a1Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB04474
HMDB IDHMDB0061854
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link8-Anilinonaphthalene-1-sulfonic_acid
Chemspider IDNot Available
ChEBI ID39708
PubChem Compound ID1369
Kegg Compound IDC11326
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=14645081
2. Lewin M, Saccomani G, Schackmann R, Sachs G: Use of 1-anilino-8-naphthalene-sulfonate as a probe of gastric vesicle transport. J Membr Biol. 1977 Apr 22;32(3-4):301-18.
3. Stiborova M, Lapka R, Leblova S: The bonding of 8-anilino-1-naphthalene sulfonate to rape (Brassica napus) alcohol dehydrogenase. FEBS Lett. 1979 Aug 15;104(2):309-12.
4. Mantsala P, Lang M: 1 Anilino-8-naphthalene sulfonate and n-phenyl-1-naphthylamine as the indicators of bacterial thermosensitivity. FEBS Lett. 1973 Nov 1;36(3):265-7.
5. Vanderkooi J, Martonosi A: Sarcoplasmic reticulum. 8. Use of 8-anilino-1-naphthalene sulfonate as conformational probe on biological membranes. Arch Biochem Biophys. 1969 Aug;133(1):153-63.
6. Vanderkooi JM, Martonosi A: Sarcoplasmic reticulum. XII. The interaction of 8-anilino-1-naphthalene sulfonate with skeletal muscle microsomes. Arch Biochem Biophys. 1971 May;144(1):87-98.
7. Nakatani H, Haga M, Hiromi K: Kinetic studies on binding of bovine serum albumin with 1-anilino-8-naphthalene sulfonate. FEBS Lett. 1974 Aug 1;43(3):293-6.
8. Nagradova NK, Asryants RA, Ivanov MV: Interaction of 1-anilino-8-naphthalene sulfonate with yeast glyceraldehyde-3-phosphate dehydrogenase. Experientia. 1971 Oct 15;27(10):1169-70.
9. Nerli B, Pico G: Influence of the medium conditions on the 1-anilino-8-naphthalene sulfonate-bovine serum albumin binding. Arch Int Physiol Biochim Biophys. 1994 Jan-Feb;102(1):5-8.
10. Gabellieri E, Strambini GB: Perturbation of protein tertiary structure in frozen solutions revealed by 1-anilino-8-naphthalene sulfonate fluorescence. Biophys J. 2003 Nov;85(5):3214-20.