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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:05:13 UTC

Update Date

2023-02-21 17:28:19 UTC

HMDB ID

HMDB0040529

Secondary Accession Numbers

HMDB40529

Metabolite Identification

Common Name

3-Methylbutyl pentanoate

Description

3-Methylbutyl pentanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on 3-Methylbutyl pentanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0040529
     RDKit          3D
3-Methylbutyl pentanoate
 32 31  0  0  0  0  0  0  0  0999 V2000
    5.0252   -0.1068    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795   -0.0187   -0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920   -0.2820   -0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2854    0.7790    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320    0.5981    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2560    1.4095    1.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640   -0.3862    0.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012   -0.5711    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249    0.6185   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878    0.3404    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823    0.0638    1.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0342   -0.8799   -0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7431   -1.0231    1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1079   -0.1991    0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    0.8206    1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6666   -0.8232   -1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827    0.9859   -1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6843   -1.2931   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282   -0.1921   -1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    1.7917    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829    0.5521    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220   -1.4379   -0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619   -0.8415    1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8589    1.5418    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947    0.7672   -1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2258    1.1895   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7373   -1.0039    1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3693    0.7575    2.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9853    0.2552    1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6269   -1.7611   -0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570   -0.7820   -1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1310   -0.8691   -0.7440 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

HMDB0040529
     RDKit          3D
3-Methylbutyl pentanoate
 32 31  0  0  0  0  0  0  0  0999 V2000
    5.0252   -0.1068    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795   -0.0187   -0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920   -0.2820   -0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2854    0.7790    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320    0.5981    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2560    1.4095    1.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640   -0.3862    0.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012   -0.5711    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249    0.6185   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878    0.3404    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823    0.0638    1.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0342   -0.8799   -0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7431   -1.0231    1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1079   -0.1991    0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    0.8206    1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6666   -0.8232   -1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827    0.9859   -1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6843   -1.2931   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282   -0.1921   -1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    1.7917    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829    0.5521    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220   -1.4379   -0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619   -0.8415    1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8589    1.5418    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947    0.7672   -1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2258    1.1895   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7373   -1.0039    1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3693    0.7575    2.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9853    0.2552    1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6269   -1.7611   -0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570   -0.7820   -1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1310   -0.8691   -0.7440 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

COMPND    HMDB0040529
HETATM    1  C1  UNL     1       5.025  -0.107   0.565  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.279  -0.019  -0.746  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.792  -0.282  -0.564  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.285   0.779   0.394  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.832   0.598   0.631  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.256   1.410   1.413  1.00  0.00           O  
HETATM    7  O2  UNL     1       0.064  -0.386   0.065  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.301  -0.571   0.276  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.125   0.619  -0.136  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.588   0.340   0.124  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.882   0.064   1.564  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.034  -0.880  -0.680  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.743  -1.023   1.112  1.00  0.00           H  
HETATM   14  H2  UNL     1       6.108  -0.199   0.338  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.844   0.821   1.142  1.00  0.00           H  
HETATM   16  H4  UNL     1       4.667  -0.823  -1.417  1.00  0.00           H  
HETATM   17  H5  UNL     1       4.383   0.986  -1.171  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.684  -1.293  -0.145  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.328  -0.192  -1.568  1.00  0.00           H  
HETATM   20  H8  UNL     1       2.526   1.792   0.067  1.00  0.00           H  
HETATM   21  H9  UNL     1       2.783   0.552   1.382  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.622  -1.438  -0.349  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.562  -0.841   1.323  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.859   1.542   0.374  1.00  0.00           H  
HETATM   25  H13 UNL     1      -1.995   0.767  -1.223  1.00  0.00           H  
HETATM   26  H14 UNL     1      -4.226   1.190  -0.195  1.00  0.00           H  
HETATM   27  H15 UNL     1      -3.737  -1.004   1.832  1.00  0.00           H  
HETATM   28  H16 UNL     1      -3.369   0.757   2.260  1.00  0.00           H  
HETATM   29  H17 UNL     1      -4.985   0.255   1.712  1.00  0.00           H  
HETATM   30  H18 UNL     1      -3.627  -1.761  -0.147  1.00  0.00           H  
HETATM   31  H19 UNL     1      -3.557  -0.782  -1.678  1.00  0.00           H  
HETATM   32  H20 UNL     1      -5.131  -0.869  -0.744  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   22   23
CONECT    9   10   24   25
CONECT   10   11   12   26
CONECT   11   27   28   29
CONECT   12   30   31   32
END

HMDB0040529
     RDKit          3D
3-Methylbutyl pentanoate
 32 31  0  0  0  0  0  0  0  0999 V2000
    5.0252   -0.1068    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795   -0.0187   -0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920   -0.2820   -0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2854    0.7790    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320    0.5981    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2560    1.4095    1.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640   -0.3862    0.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012   -0.5711    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249    0.6185   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878    0.3404    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823    0.0638    1.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0342   -0.8799   -0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7431   -1.0231    1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1079   -0.1991    0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    0.8206    1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6666   -0.8232   -1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827    0.9859   -1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6843   -1.2931   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282   -0.1921   -1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    1.7917    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829    0.5521    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220   -1.4379   -0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619   -0.8415    1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8589    1.5418    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947    0.7672   -1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2258    1.1895   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7373   -1.0039    1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3693    0.7575    2.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9853    0.2552    1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6269   -1.7611   -0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570   -0.7820   -1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1310   -0.8691   -0.7440 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

View in JSmol View Stereo Labels

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 Molecular Weight

172.2646

Monoisotopic Molecular Weight

172.146329884

IUPAC Name

3-methylbutyl pentanoate

Traditional Name

isoamyl valerianate

CAS Registry Number

2050-09-1

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

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

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0040529)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040529)

Source

Endogenous

Endogenous (HMDB: HMDB0040529)

Animal

Animal (HMDB: HMDB0040529)

Exogenous

Food

Food (HMDB: HMDB0040529)

Exogenous (HMDB: HMDB0040529)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040529)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040529)

Lipid metabolism pathway (HMDB: HMDB0040529)

Cellular process

Cell signaling (HMDB: HMDB0040529)

Biochemical process

Lipid transport (HMDB: HMDB0040529)

Role

Biological role

Energy source (HMDB: HMDB0040529)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040529)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	185.00 to 186.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	38.59 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.686 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.18 g/L	ALOGPS
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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	141.879	31661259
DarkChem	[M-H]-	139.887	31661259
DeepCCS	[M+H]+	144.903	30932474
DeepCCS	[M-H]-	141.281	30932474
DeepCCS	[M-2H]-	178.6	30932474
DeepCCS	[M+Na]+	154.12	30932474
AllCCS	[M+H]+	144.1	32859911
AllCCS	[M+H-H2O]+	140.4	32859911
AllCCS	[M+NH4]+	147.6	32859911
AllCCS	[M+Na]+	148.6	32859911
AllCCS	[M-H]-	144.9	32859911
AllCCS	[M+Na-2H]-	146.9	32859911
AllCCS	[M+HCOO]-	149.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.94 minutes	32390414
Predicted by Siyang on May 30, 2022	17.7103 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.89 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	24.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2397.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	604.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	222.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	375.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	378.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	784.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	781.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	87.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1460.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	517.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1592.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	496.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	414.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	465.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	538.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	12.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Methylbutyl pentanoate	CCCCC(=O)OCCC(C)C	1369.3	Standard polar	33892256
3-Methylbutyl pentanoate	CCCCC(=O)OCCC(C)C	1124.2	Standard non polar	33892256
3-Methylbutyl pentanoate	CCCCC(=O)OCCC(C)C	1178.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 3-Methylbutyl pentanoate EI-B (Non-derivatized)	splash10-05g3-9000000000-f26ec4e2b9dccb224862	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Methylbutyl pentanoate EI-B (Non-derivatized)	splash10-05g3-9000000000-f26ec4e2b9dccb224862	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylbutyl pentanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0adi-9100000000-8be0742da3a8085251e5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylbutyl pentanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl pentanoate 10V, Positive-QTOF	splash10-00di-6900000000-d938d25465d959a3b56b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl pentanoate 20V, Positive-QTOF	splash10-00dr-9000000000-aeb517cef7493807c234	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl pentanoate 40V, Positive-QTOF	splash10-0abc-9000000000-eaf4d6f8221516f51533	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl pentanoate 10V, Negative-QTOF	splash10-00e9-7900000000-715a6a9222251cab326d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl pentanoate 20V, Negative-QTOF	splash10-0ue9-9600000000-1444ba02ef9017fbbd53	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl pentanoate 40V, Negative-QTOF	splash10-0a4i-9000000000-7fc8767cbcbae6c767fa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl pentanoate 10V, Negative-QTOF	splash10-001i-9200000000-09d7d59a71ad9711ed8a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl pentanoate 20V, Negative-QTOF	splash10-001i-9000000000-4b8efcf47be6acc52726	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl pentanoate 40V, Negative-QTOF	splash10-001i-9000000000-9390c8bd8031fa563658	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl pentanoate 10V, Positive-QTOF	splash10-00di-9100000000-c96367aeecc832600791	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl pentanoate 20V, Positive-QTOF	splash10-0abl-9000000000-97f8828a89989d3f6fd3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl pentanoate 40V, Positive-QTOF	splash10-0596-9000000000-28649a8fce6fd84240f2	2021-09-22	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB 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

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1045091

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 3-Methylbutyl pentanoate (HMDB0040529)

MOL for HMDB0040529 (3-Methylbutyl pentanoate)

3D MOL for HMDB0040529 (3-Methylbutyl pentanoate)

3D SDF for HMDB0040529 (3-Methylbutyl pentanoate)

3D-SDF for HMDB0040529 (3-Methylbutyl pentanoate)

PDB for HMDB0040529 (3-Methylbutyl pentanoate)

3D PDB for HMDB0040529 (3-Methylbutyl pentanoate)

SMILES for HMDB0040529 (3-Methylbutyl pentanoate)

INCHI for HMDB0040529 (3-Methylbutyl pentanoate)

Structure for HMDB0040529 (3-Methylbutyl pentanoate)

3D Structure for HMDB0040529 (3-Methylbutyl pentanoate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra