Np mrd loader

Record Information
Version2.0
Created at2022-12-22 20:30:57 UTC
Updated at2024-09-03 04:15:26 UTC
NP-MRD IDNP0331338
Natural Product DOIhttps://doi.org/10.57994/0265
Secondary Accession NumbersNone
Natural Product Identification
Common NameSymphyocladin J
Description(2Z)-5-methoxy-3-(methoxycarbonyl)-5-oxo-2-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methylidene]pentanoic acid belongs to the class of organic compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated. Based on a literature review very few articles have been published on (2Z)-5-methoxy-3-(methoxycarbonyl)-5-oxo-2-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methylidene]pentanoic acid.
Structure
Thumb
Synonyms
ValueSource
(2Z)-5-Methoxy-3-(methoxycarbonyl)-5-oxo-2-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methylidene]pentanoateGenerator
Chemical FormulaC15H13Br3O8
Average Mass560.9730 Da
Monoisotopic Mass557.81606 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
COC(=O)CC(C(=O)OC)C(=C\C1=C(Br)C(O)=C(O)C(Br)=C1Br)\C(O)=O
InChI Identifier
InChI=1S/C15H13Br3O8/c1-25-8(19)4-6(15(24)26-2)5(14(22)23)3-7-9(16)11(18)13(21)12(20)10(7)17/h3,6,20-21H,4H2,1-2H3,(H,22,23)/b5-3-
InChI KeyNZYPFYMLUITQSL-HYXAFXHYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)r.capon@imb.uq.edu.auNot AvailableNot Available2022-12-22View Spectrum
ROESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)r.capon@imb.uq.edu.auNot AvailableNot Available2022-12-22View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)r.capon@imb.uq.edu.auNot AvailableNot Available2022-12-22View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)r.capon@imb.uq.edu.auNot AvailableNot Available2022-12-22View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)r.capon@imb.uq.edu.auNot AvailableNot Available2022-12-22View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)r.capon@imb.uq.edu.auNot AvailableNot Available2022-12-22View Spectrum
ROESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)r.capon@imb.uq.edu.auNot AvailableNot Available2022-12-22View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)r.capon@imb.uq.edu.auNot AvailableNot Available2022-12-22View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassHydroxycinnamic acids and derivatives
Direct ParentHydroxycinnamic acids
Alternative Parents
Substituents
  • Hydroxycinnamic acid
  • Coumaric acid or derivatives
  • Cinnamic acid
  • Tricarboxylic acid or derivatives
  • 4-bromophenol
  • 2-bromophenol
  • 3-bromophenol
  • 2-halophenol
  • 3-halophenol
  • 4-halophenol
  • Catechol
  • Fatty acid methyl ester
  • Phenol
  • Halobenzene
  • Fatty acid ester
  • Bromobenzene
  • Fatty acyl
  • Benzenoid
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl bromide
  • Methyl ester
  • Carboxylic acid ester
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organobromide
  • Organohalogen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID63002497
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