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Showing NP-Card for Baccaramione D (NP0331463)

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Record Information
Version2.0
Created at2023-01-16 20:01:20 UTC
Updated at2024-09-03 04:15:49 UTC
NP-MRD IDNP0331463
Natural Product DOIhttps://doi.org/10.57994/0414
Secondary Accession NumbersNone
Natural Product Identification
Common NameBaccaramione D
DescriptionBaccaramione D belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. Baccaramione D was first documented in 2023 (PMID: 36516399). Based on a literature review very few articles have been published on Baccaramione D.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0331463 (Baccaramione D)

Not Available

3D MOL for NP0331463 (Baccaramione D)

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3D SDF for NP0331463 (Baccaramione D)

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3D-SDF for NP0331463 (Baccaramione D)

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PDB for NP0331463 (Baccaramione D)

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3D PDB for NP0331463 (Baccaramione D)

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SMILES for NP0331463 (Baccaramione D)

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INCHI for NP0331463 (Baccaramione D)

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View in JSmol
SynonymsNot Available
Chemical FormulaC19H20O4
Average Mass312.3650 Da
Monoisotopic Mass312.13616 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILESNot Available
InChI Identifier
InChI=1S/C19H20O4/c1-18(2)15(20)7-6-13-12-10-14(22-4)16(21)17(23-5)11(12)8-9-19(13,18)3/h6-10H,1-5H3/t19-/m1/s1
InChI KeyKSZRIOOMZYSDJH-LJQANCHMSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
NOESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)zbbrush@simm.ac.cnNot AvailableNot Available2024-05-11View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)zbbrush@simm.ac.cnNot AvailableNot Available2024-05-11View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)zbbrush@simm.ac.cnNot AvailableNot Available2024-05-11View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)zbbrush@simm.ac.cnNot AvailableNot Available2024-05-11View Spectrum
1D_DEPT NMR13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)zbbrush@simm.ac.cnNot AvailableNot Available2024-05-11View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)zbbrush@simm.ac.cnNot AvailableNot Available2024-05-11View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)zbbrush@simm.ac.cnNot AvailableNot Available2024-05-11View Spectrum
Predicted Spectra
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Chemical Shift Submissions
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Species
Species of Origin
Species NameSourceReference
Baccaurea ramiflora
      Not Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassOxosteroids
Direct ParentOxosteroids
Alternative Parents
Substituents
  • Oxosteroid
  • 3-oxosteroid
  • Quinomethane
  • P-quinomethane
  • Cyclohexenone
  • Alpha-branched alpha,beta-unsaturated-ketone
  • Alpha,beta-unsaturated ketone
  • Enone
  • Acryloyl-group
  • Cyclic ketone
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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 PropertiesNot Available
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 References
  1. Chen SS, Tong X, Liu XY, Zheng CY, Zhou JS, Fan YY, He SJ, Zhou B, Yue JM: Baccaramiones A-D, Four Highly Oxygenated and Rearranged Trinorditerpenoids from Baccaurea ramiflora. J Org Chem. 2023 Jan 6;88(1):455-461. doi: 10.1021/acs.joc.2c02442. Epub 2022 Dec 14. [PubMed:36516399 ]
  2. DOI: 10.1021/acs.joc.2c02442
  3. PMID: 36516399