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Showing NP-Card for Millefolacton B4 (NP0331457)

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Record Information
Version2.0
Created at2023-01-16 12:01:28 UTC
Updated at2024-09-03 04:15:48 UTC
NP-MRD IDNP0331457
Natural Product DOIhttps://doi.org/10.57994/0408
Secondary Accession NumbersNone
Natural Product Identification
Common NameMillefolacton B4
DescriptionMillefolacton B4 belongs to the class of organic compounds known as guaianolides and derivatives. These are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative. Millefolacton B4 was first documented in 2023 (PMID: 36549383). Based on a literature review very few articles have been published on Millefolacton B4.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0331457 (Millefolacton B4)

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3D MOL for NP0331457 (Millefolacton B4)

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3D SDF for NP0331457 (Millefolacton B4)

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3D-SDF for NP0331457 (Millefolacton B4)

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PDB for NP0331457 (Millefolacton B4)

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3D PDB for NP0331457 (Millefolacton B4)

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SMILES for NP0331457 (Millefolacton B4)

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INCHI for NP0331457 (Millefolacton B4)

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View in JSmol
SynonymsNot Available
Chemical FormulaC20H27ClO7
Average Mass414.8800 Da
Monoisotopic Mass414.14453 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILESNot Available
InChI Identifier
InChI=1S/C20H27ClO7/c1-6-8(2)16(22)26-10-7-18(4,24)20-13(12-11(10)9(3)17(23)27-12)19(5,25)14(21)15(20)28-20/h6,9-15,24-25H,7H2,1-5H3/b8-6+/t9-,10-,11+,12-,13-,14+,15+,18-,19+,20-/m0/s1
InChI KeyPHOPWMIWGMOUQK-SEAVVHRISA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
NOESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)lijun702@ms.xjb.ac.cnNot AvailableNot Available2024-05-11View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)lijun702@ms.xjb.ac.cnNot AvailableNot Available2024-05-11View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)lijun702@ms.xjb.ac.cnNot AvailableNot Available2024-05-11View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)lijun702@ms.xjb.ac.cnNot AvailableNot Available2024-05-11View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)lijun702@ms.xjb.ac.cnNot AvailableNot Available2024-05-11View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)lijun702@ms.xjb.ac.cnNot AvailableNot Available2024-05-11View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)lijun702@ms.xjb.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
millefolium
      Not Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as guaianolides and derivatives. These are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene lactones
Direct ParentGuaianolides and derivatives
Alternative Parents
Substituents
  • Guaianolide-skeleton
  • Farsesane sesquiterpenoid
  • Sesquiterpenoid
  • Fatty acid ester
  • Fatty acyl
  • Oxane
  • Gamma butyrolactone
  • Dicarboxylic acid or derivatives
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Tetrahydrofuran
  • Tertiary alcohol
  • Cyclic alcohol
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Oxirane
  • Dialkyl ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl chloride
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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 ReferencesNot Available