NP-MRD: Showing NP-Card for isoamyl valerianate (NP0317274)

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Record Information

Version

2.0

Created at

2022-09-11 17:03:36 UTC

Updated at

2022-09-11 17:03:37 UTC

NP-MRD ID

NP0317274

Secondary Accession Numbers

None

Natural Product Identification

Common Name

isoamyl valerianate

Description

3-Methylbutyl pentanoate, also known as iso-amyl N-valerate or isopentyl pentanoate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 3-Methylbutyl pentanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 3-Methylbutyl pentanoate is an apple and ripe tasting compound. isoamyl valerianate is found in Heracleum dissectum. Outside of the human body,.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 32 31  0  0  0  0  0  0  0  0999 V2000
    4.1872    0.6749    1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849    0.0948    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0483   -0.6445   -0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8278    0.2294   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6579   -0.6107   -0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8023   -1.8490   -1.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6169   -0.1096   -0.9197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936   -0.9323   -1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9842   -0.1714   -1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3653    0.4216   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3198    1.3899    0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6996   -0.6028    1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1964    0.6667    1.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7879    1.6908    1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662   -0.0251    1.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091    0.9485   -0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1586   -0.5640   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845   -1.0390   -1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8908   -1.5283    0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612    0.6284    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9836    1.0915   -1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742   -1.2729   -2.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241   -1.8245   -0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8834    0.6397   -2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7925   -0.8393   -1.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2952    1.0297   -0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9739    1.9909   -0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842    0.8950    1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686    2.0982    1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8206   -0.9601    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3696   -0.1080    1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2811   -1.4087    0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.183  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.186  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.852  -2.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.516  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.518  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.185  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.852  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.517  -1.334   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.517  -2.874   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       7.851  -0.564   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    9                                                            
CONECT    3    9                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5   10                                                       
CONECT    7    8    9                                                       
CONECT    8    7   12                                                       
CONECT    9    2    3    7                                                  
CONECT   10    6   11   12                                                  
CONECT   11   10                                                            
CONECT   12    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

View in JSmol

Synonyms

Value	Source
3-Methylbutyl pentanoic acid	Generator
3-Methylbutyl pentanoate, 9ci	HMDB
Iso-amyl N-valerate	HMDB
Isoamyl valerate	HMDB
Isopentyl pentanoate	HMDB
Isopentyl valerate, 8ci	HMDB
Valeric acid, 3-methylbutyl ester	HMDB

Chemical Formula

C₁₀H₂₀O₂

Average Mass

172.2646 Da

Monoisotopic Mass

172.14633 Da

IUPAC Name

3-methylbutyl pentanoate

Traditional Name

isoamyl valerianate

CAS Registry Number

Not Available

SMILES

CCCCC(=O)OCCC(C)C

InChI Identifier

InChI=1S/C10H20O2/c1-4-5-6-10(11)12-8-7-9(2)3/h9H,4-8H2,1-3H3

InChI Key

UBLAMKHIFZBBSS-UHFFFAOYSA-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

Species Name	Source	Reference
Heracleum dissectum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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
logP	3.58	ALOGPS
logP	3.12	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	49.66 m³·mol⁻¹	ChemAxon
Polarizability	21.44 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0040529

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB020296

KNApSAcK ID

Not Available

Chemspider ID

67464

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74901

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for isoamyl valerianate (NP0317274)

MOL for NP0317274 (isoamyl valerianate)

3D MOL for NP0317274 (isoamyl valerianate)

3D SDF for NP0317274 (isoamyl valerianate)

3D-SDF for NP0317274 (isoamyl valerianate)

PDB for NP0317274 (isoamyl valerianate)

3D PDB for NP0317274 (isoamyl valerianate)

SMILES for NP0317274 (isoamyl valerianate)

INCHI for NP0317274 (isoamyl valerianate)

Structure for NP0317274 (isoamyl valerianate)

3D Structure for NP0317274 (isoamyl valerianate)