NP-MRD: Showing NP-Card for trans-4-Hydroxy-2-nonenoic acid (NP0138968)

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Record Information

Version

1.0

Created at

2022-06-29 19:33:47 UTC

Updated at

2022-06-29 19:33:47 UTC

NP-MRD ID

NP0138968

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trans-4-Hydroxy-2-nonenoic acid

Description

4-Hydroxy-2-nonenoic acid belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. It was first documented in 2011 (PMID: 21766881). Based on a literature review a significant number of articles have been published on 4-hydroxy-2-nonenoic acid (PMID: 30779560) (PMID: 33592467) (PMID: 30111055) (PMID: 28347167).

Structure

MOL 3D MOL SDF PDB SMILES InChI

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      13.956   4.977   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      15.289   2.667   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    6                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

View in JSmol

Synonyms

Value	Source
4-Hydroxy-2-nonenoate	Generator
4-Hydroxy-2,3-trans-nonenoic acid	MeSH

Chemical Formula

C₉H₁₆O₃

Average Mass

172.2240 Da

Monoisotopic Mass

172.10994 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCC(O)\C=C\C(O)=O

InChI Identifier

InChI=1S/C9H16O3/c1-2-3-4-5-8(10)6-7-9(11)12/h6-8,10H,2-5H2,1H3,(H,11,12)/b7-6+

InChI Key

RLNIWODKAMVILO-VOTSOKGWSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Medium-chain hydroxy acids and derivatives

Direct Parent

Medium-chain hydroxy acids and derivatives

Alternative Parents

Substituents

Medium-chain hydroxy acid
Medium-chain fatty acid
Branched fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8617569

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10442150

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Boeswetter AR, Scherf KA, Schieberle P, Koehler P: Identification of the Key Aroma Compounds in Gluten-Free Rice Bread. J Agric Food Chem. 2019 Mar 13;67(10):2963-2972. doi: 10.1021/acs.jafc.9b00074. Epub 2019 Mar 1. [PubMed:30779560 ]
Chang CH, Yu CJ, Du JC, Chiou HC, Hou JW, Yang W, Chen CF, Chen HC, Chen YS, Hwang B, Chen ML: The associations among organophosphate pesticide exposure, oxidative stress, and genetic polymorphisms of paraoxonases in children with attention deficit/hyperactivity disorder. Sci Total Environ. 2021 Jun 15;773:145604. doi: 10.1016/j.scitotenv.2021.145604. Epub 2021 Feb 4. [PubMed:33592467 ]
Li R, Li YC, Wu YZ, Wang LY, Qiu BL, Zhang JF, Lin S: [Chemical constituents from water-soluble extract of dry roots of Paeonia lactiflora]. Zhongguo Zhong Yao Za Zhi. 2018 Jul;43(14):2956-2963. doi: 10.19540/j.cnki.cjcmm.20170512.010. [PubMed:30111055 ]
Jeong W, Ahn EK, Oh JS, Hong SS: Caragasinin C: a new oligostilbene from the roots of Caragana sinica. J Asian Nat Prod Res. 2017 Nov;19(11):1143-1147. doi: 10.1080/10286020.2017.1302941. Epub 2017 Mar 28. [PubMed:28347167 ]
Amunom I, Dieter LJ, Tamasi V, Cai J, Conklin DJ, Srivastava S, Martin MV, Guengerich FP, Prough RA: Cytochromes P450 catalyze the reduction of alpha,beta-unsaturated aldehydes. Chem Res Toxicol. 2011 Aug 15;24(8):1223-30. doi: 10.1021/tx200080b. Epub 2011 Jul 29. [PubMed:21766881 ]

Showing NP-Card for trans-4-Hydroxy-2-nonenoic acid (NP0138968)

MOL for NP0138968 (trans-4-Hydroxy-2-nonenoic acid)

3D MOL for NP0138968 (trans-4-Hydroxy-2-nonenoic acid)

3D SDF for NP0138968 (trans-4-Hydroxy-2-nonenoic acid)

3D-SDF for NP0138968 (trans-4-Hydroxy-2-nonenoic acid)

PDB for NP0138968 (trans-4-Hydroxy-2-nonenoic acid)

3D PDB for NP0138968 (trans-4-Hydroxy-2-nonenoic acid)

SMILES for NP0138968 (trans-4-Hydroxy-2-nonenoic acid)

INCHI for NP0138968 (trans-4-Hydroxy-2-nonenoic acid)

Structure for NP0138968 (trans-4-Hydroxy-2-nonenoic acid)

3D Structure for NP0138968 (trans-4-Hydroxy-2-nonenoic acid)