Np mrd loader

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

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version1.0
Created at2022-12-23 16:18:14 UTC
Updated at2024-05-14 00:40:53 UTC
NP-MRD IDNP0331410
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Heptadec-12′-Z-enyl phenol
Description It was first documented in 2017 (PMID: 28578064). Based on a literature review a significant number of articles have been published on 3-[(12Z)-heptadec-12-en-1-yl]phenol (PMID: 37078450) (PMID: 37078444) (PMID: 37078443) (PMID: 37026216).
Structure
Thumb
MOLSDFPDBSMILESInChI

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

Download
3D MOL for NP0331410 (3-Heptadec-12′-Z-enyl phenol)
Download
3D SDF for NP0331410 (3-Heptadec-12′-Z-enyl phenol)
Download
3D-SDF for NP0331410 (3-Heptadec-12′-Z-enyl phenol)
Download
PDB for NP0331410 (3-Heptadec-12′-Z-enyl phenol)
Download
3D PDB for NP0331410 (3-Heptadec-12′-Z-enyl phenol)
Download
SMILES for NP0331410 (3-Heptadec-12′-Z-enyl phenol)
CCCC\C=C/CCCCCCCCCCCC1=CC(O)=CC=C1
Download
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-
Download
View in JSmol
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. Nieva-Echevarria B, Goicoechea E, Guillen MD: Effect of liquid smoking on lipid hydrolysis and oxidation reactions during in vitro gastrointestinal digestion of European sea bass. Food Res Int. 2017 Jul;97:51-61. doi: 10.1016/j.foodres.2017.03.032. Epub 2017 Mar 22. [PubMed:28578064  ] 
  2. Russi AE, Shivakumar P, Luo Z, Bezerra J: Plasticity between ILC2 subsets and amphiregulin expression regulate epithelial repair in biliary atresia. Hepatology. 2023 Apr 21. doi: 10.1097/HEP.0000000000000418. [PubMed:37078450  ] 
  3. Hlady RA, Robertson KD: Epigenetic memory of environmental exposures as a mediator of liver disease. Hepatology. 2023 Apr 21. doi: 10.1097/HEP.0000000000000414. [PubMed:37078444  ] 
  4. Ufere NN: Home is where the liver is?: moving beyond readmissions to time at home as a patient-centered and pragmatic quality measure in cirrhosis care. Hepatology. 2023 Apr 21. doi: 10.1097/HEP.0000000000000415. [PubMed:37078443  ] 
  5. Kumar P, Shakya R, Kumar V, Kumar D, Chauhan R, Singh H: Chemical constituents and strong larvicidal activity of Solanum xanthocarpum among selected plants extracts against the malaria, filaria, and dengue vectors. J Vector Borne Dis. 2023 Jan-Mar;60(1):18-31. doi: 10.4103/0972-9062.361177. [PubMed:37026216  ] 
  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  ]