Np mrd loader

Record Information
Version2.0
Created at2024-03-06 20:01:06 UTC
Updated at2024-09-03 04:19:44 UTC
NP-MRD IDNP0332598
Natural Product DOIhttps://doi.org/10.57994/1858
Secondary Accession NumbersNone
Natural Product Identification
Common NameAcremoside A
DescriptionAcremoside A belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds. Based on a literature review very few articles have been published on Acremoside A.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC29H46O10
Average Mass554.6770 Da
Monoisotopic Mass554.30910 Da
IUPAC Nametetraconta-1,11,21,31-tetraene
Traditional Nametetraconta-1,11,21,31-tetraene
CAS Registry NumberNot Available
SMILES
CC(C)=CCC[C@](C)(O)[C@H](O)C[C@@H](OC(=O)CC1=CC=CC=C1)C(\C)=C\CO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)CO
InChI Identifier
InChI=1S/C29H46O10/c1-19(2)9-8-13-29(4,37)25(34)16-24(39-26(35)15-21-10-6-5-7-11-21)20(3)12-14-38-28(23(33)18-31)27(36)22(32)17-30/h5-7,9-12,22-25,27-28,30-34,36-37H,8,13-18H2,1-4H3/b20-12+/t22-,23-,24-,25-,27-,28-,29+/m1/s1
InChI KeyKAGJKNNSLQUVHD-VWRBAWPUSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)ganml@imb.pumc.edu.cnInstitute of Medicinal Biotechnology, Chinese Academy of Medical Sciences and Peking Union Medical CollegeMaoluo Gan2024-05-02View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)ganml@imb.pumc.edu.cnInstitute of Medicinal Biotechnology, Chinese Academy of Medical Sciences and Peking Union Medical CollegeMaoluo Gan2024-05-02View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
sp. IMB18-086
      Not Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassUnsaturated aliphatic hydrocarbons
Direct ParentUnsaturated aliphatic hydrocarbons
Alternative Parents
Substituents
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP16.86ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count34ChemAxon
Refractivity189.24 m³·mol⁻¹ChemAxon
Polarizability80.54 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available