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Showing NP-Card for 3-Heptadec-12′-Z-enyl phenol (NP0331410)

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Record Information
Version2.0
Created at2022-12-23 16:18:14 UTC
Updated at2024-09-03 04:15:41 UTC
NP-MRD IDNP0331410
Natural Product DOIhttps://doi.org/10.57994/0359
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Heptadec-12′-Z-enyl phenol
Description 3-Heptadec-12′-Z-enyl phenol was first documented in 2022 (PMID: 35744961). Based on a literature review very few articles have been published on 3-[(12Z)-heptadec-12-en-1-yl]phenol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0331410 (3-Heptadec-12′-Z-enyl phenol)

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3D MOL for NP0331410 (3-Heptadec-12′-Z-enyl phenol)
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3D SDF for NP0331410 (3-Heptadec-12′-Z-enyl phenol)
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3D-SDF for NP0331410 (3-Heptadec-12′-Z-enyl phenol)
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PDB for NP0331410 (3-Heptadec-12′-Z-enyl phenol)
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3D PDB for NP0331410 (3-Heptadec-12′-Z-enyl phenol)
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SMILES for NP0331410 (3-Heptadec-12′-Z-enyl phenol)
CCCC\C=C/CCCCCCCCCCCC1=CC(O)=CC=C1
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INCHI for NP0331410 (3-Heptadec-12′-Z-enyl phenol)
InChI=1S/C23H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-19-17-20-23(24)21-22/h5-6,17,19-21,24H,2-4,7-16,18H2,1H3/b6-5-
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SynonymsNot Available
Chemical FormulaC23H38O
Average Mass330.5560 Da
Monoisotopic Mass330.29227 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CCCC\C=C/CCCCCCCCCCCC1=CC(O)=CC=C1
InChI Identifier
InChI=1S/C23H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-19-17-20-23(24)21-22/h5-6,17,19-21,24H,2-4,7-16,18H2,1H3/b6-5-
InChI KeyYEEXSDBYWJYVCY-WAYWQWQTSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
NOESY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)olusolabodede@gmail.comNot AvailableNot Available2024-05-12View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)olusolabodede@gmail.comNot AvailableNot Available2024-05-12View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)olusolabodede@gmail.comNot AvailableNot Available2024-05-12View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)olusolabodede@gmail.comNot AvailableNot Available2024-05-12View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)olusolabodede@gmail.comNot AvailableNot Available2024-05-12View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)olusolabodede@gmail.comNot AvailableNot Available2024-05-12View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
caffrum
      Not Available
Chemical Taxonomy
ClassificationNot classified
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139696305  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Bodede O, More GK, Moodley R, Steenkamp P, Baijnath H, Maharaj V, Prinsloo G: New Alk(en)ylhydroxycyclohexanes with Tyrosinase Inhibition Potential from Harpephyllum caffrum Bernh. Gum Exudate. Molecules. 2022 Jun 15;27(12):3839. doi: 10.3390/molecules27123839. [PubMed:35744961  ]