Np mrd loader

Record Information
Version2.0
Created at2023-10-13 12:13:01 UTC
Updated at2024-09-03 04:17:34 UTC
NP-MRD IDNP0331968
Natural Product DOIhttps://doi.org/10.57994/1087
Secondary Accession NumbersNone
Natural Product Identification
Common NameEremolatane M
Description Based on a literature review very few articles have been published on (5R,8S)-8-[(2S,5Z)-7-hydroxy-6-methylhept-5-en-2-yl]-5-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.
Structure
Thumb
Synonyms
ValueSource
(5R,8S)-8-[(2S,5Z)-7-Hydroxy-6-methylhept-5-en-2-yl]-5-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylateGenerator
Chemical FormulaC20H28O3
Average Mass316.4410 Da
Monoisotopic Mass316.20384 Da
IUPAC Name(5R,8S)-8-[(2S,5E)-7-hydroxy-6-methylhept-5-en-2-yl]-5-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
Traditional Name(5R,8S)-8-[(2S,5E)-7-hydroxy-6-methylhept-5-en-2-yl]-5-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H][C@](C)(CC\C=C(/C)CO)[C@]1([H])CC[C@@H](C)C2=C1C=C(C=C2)C(O)=O
InChI Identifier
InChI=1S/C20H28O3/c1-13(12-21)5-4-6-14(2)17-9-7-15(3)18-10-8-16(20(22)23)11-19(17)18/h5,8,10-11,14-15,17,21H,4,6-7,9,12H2,1-3H3,(H,22,23)/b13-5+/t14-,15+,17-/m0/s1
InChI KeyASLLTPUQYLADFR-AMWFOUQDSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
ROESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)zhaoyong1990224@gmail.comNot AvailableNot Available2023-10-13View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)zhaoyong1990224@gmail.comNot AvailableNot Available2023-10-13View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)zhaoyong1990224@gmail.comNot AvailableNot Available2023-10-13View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)zhaoyong1990224@gmail.comNot AvailableNot Available2023-10-13View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)zhaoyong1990224@gmail.comNot AvailableNot Available2023-10-13View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP4.77ChemAxon
pKa (Strongest Acidic)4.22ChemAxon
pKa (Strongest Basic)-2.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity94.62 m³·mol⁻¹ChemAxon
Polarizability36.7 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound163118638
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References