Np mrd loader

Record Information
Version2.0
Created at2024-05-03 08:33:00 UTC
Updated at2024-09-03 04:20:56 UTC
NP-MRD IDNP0333009
Natural Product DOIhttps://doi.org/10.57994/2302
Secondary Accession NumbersNone
Natural Product Identification
Common NamePhascolosomine A
DescriptionPhascolosomine A belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Phascolosomine A was first documented in 2024 (PMID: 38430199). Based on a literature review very few articles have been published on Phascolosomine A.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC14H29N4O2
Average Mass285.4110 Da
Monoisotopic Mass285.22850 Da
IUPAC Name{amino[(2-{[(2Z,6R)-6-hydroxy-8-methylnon-2-en-1-yl]carbamoyl}ethyl)amino]methylidene}azanium
Traditional Name{amino[(2-{[(2Z,6R)-6-hydroxy-8-methylnon-2-en-1-yl]carbamoyl}ethyl)amino]methylidene}azanium
CAS Registry NumberNot Available
SMILES
CC(C)C[C@H](O)CC\C=C/CNC(=O)CCNC(N)=[NH2+]
InChI Identifier
InChI=1S/C14H28N4O2/c1-11(2)10-12(19)6-4-3-5-8-17-13(20)7-9-18-14(15)16/h3,5,11-12,19H,4,6-10H2,1-2H3,(H,17,20)(H4,15,16,18)/p+1/b5-3-/t12-/m1/s1
InChI KeyPOASAXXXXDBQGW-KTLBGCOUSA-O
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)laurence.jennings@universityofgalway.ieUniversity of GalwayLaurence K. Jennings2024-05-03View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)laurence.jennings@universityofgalway.ieUniversity of GalwayLaurence K. Jennings2024-05-03View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)laurence.jennings@universityofgalway.ieUniversity of GalwayLaurence K. Jennings2024-05-03View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)laurence.jennings@universityofgalway.ieUniversity of GalwayLaurence K. Jennings2024-05-03View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)laurence.jennings@universityofgalway.ieUniversity of GalwayLaurence K. Jennings2024-05-03View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Granulatum
      Not Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentBeta amino acids and derivatives
Alternative Parents
Substituents
  • Beta amino acid or derivatives
  • Secondary alcohol
  • Guanidine
  • Carboxamide group
  • Carboximidamide
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Organic cation
  • 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
logP0.41ChemAxon
pKa (Strongest Acidic)16.02ChemAxon
pKa (Strongest Basic)11.86ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area112.97 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity93 m³·mol⁻¹ChemAxon
Polarizability33.48 ųChemAxon
Number of Rings0ChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available