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Showing metabocard for 3-Methylbutyl angelate (HMDB0302498)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 18:13:49 UTC
Update Date2021-09-23 18:13:49 UTC
HMDB IDHMDB0302498
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Methylbutyl angelate
Description3-methylbutyl angelate is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. 3-methylbutyl angelate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 3-methylbutyl angelate is a chamomile, floral, and fruity tasting compound found in roman camomile, which makes 3-methylbutyl angelate a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302498 (3-Methylbutyl angelate)


  Mrv1533007131513372D          

 13 12  0  0  0  0            999 V2000
    0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
M  END
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3D MOL for HMDB0302498 (3-Methylbutyl angelate)

HMDB0302498
     RDKit          3D
3-Methylbutyl angelate
 30 29  0  0  0  0  0  0  0  0999 V2000
    3.4528   -1.9981   -0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437   -0.6204   -0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646    0.2498    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4334    1.6144    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644   -0.0981    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227   -1.2473   -0.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6215    0.8120    0.7100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325    0.5143    0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4324    0.0920   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8815   -0.1986   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993   -0.6281   -1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5916    1.0151    0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200   -2.5895   -1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0921   -2.4785    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017   -2.0481   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030   -0.3459   -0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082    2.3926   -0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398    1.8459    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355    1.6653    0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9242   -0.2278    1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2279    1.4587    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4571    0.9269   -1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0189   -0.7907   -0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9678   -1.0499    0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6831   -0.6700   -1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2527   -1.6441   -1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893    0.1263   -2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0334    1.9449    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5911    1.1506    0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8207    0.8263    1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  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
  4 17  1  0
  4 18  1  0
  4 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
M  END
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3D SDF for HMDB0302498 (3-Methylbutyl angelate)


  Mrv1533007131513372D          

 13 12  0  0  0  0            999 V2000
    0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302498

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(C)=C(/C)C(=O)OCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-5-9(4)10(11)12-7-6-8(2)3/h5,8H,6-7H2,1-4H3/b9-5-

> <INCHI_KEY>
ZARFDQHJMNVNLE-UITAMQMPSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.252

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.515936154306722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methylbutyl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.3052782769999993

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.842476643599277

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
50.51330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylbutyl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0302498 (3-Methylbutyl angelate)

HMDB0302498
     RDKit          3D
3-Methylbutyl angelate
 30 29  0  0  0  0  0  0  0  0999 V2000
    3.4528   -1.9981   -0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437   -0.6204   -0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646    0.2498    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4334    1.6144    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644   -0.0981    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227   -1.2473   -0.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6215    0.8120    0.7100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325    0.5143    0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4324    0.0920   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8815   -0.1986   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993   -0.6281   -1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5916    1.0151    0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200   -2.5895   -1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0921   -2.4785    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017   -2.0481   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030   -0.3459   -0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082    2.3926   -0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398    1.8459    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355    1.6653    0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9242   -0.2278    1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2279    1.4587    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4571    0.9269   -1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0189   -0.7907   -0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9678   -1.0499    0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6831   -0.6700   -1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2527   -1.6441   -1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893    0.1263   -2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0334    1.9449    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5911    1.1506    0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8207    0.8263    1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  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
  4 17  1  0
  4 18  1  0
  4 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
M  END
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PDB for HMDB0302498 (3-Methylbutyl angelate)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       1.540   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.208   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.875  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.127   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.206   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.875   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.874   0.770   0.000  0.00  0.00           O+0
HETATM   13  H   UNK     0      -1.127   3.080   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2    8                                                            
CONECT    3    8                                                            
CONECT    4    9                                                            
CONECT    5    1    9   13                                                  
CONECT    6    7    8                                                       
CONECT    7    6   12                                                       
CONECT    8    2    3    6                                                  
CONECT    9    4    5   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12    7   10                                                       
CONECT   13    5                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0302498 (3-Methylbutyl angelate)

COMPND    HMDB0302498
HETATM    1  C1  UNL     1       3.453  -1.998  -0.740  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.844  -0.620  -0.391  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.965   0.250   0.058  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.433   1.614   0.387  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.564  -0.098   0.235  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.123  -1.247  -0.032  1.00  0.00           O  
HETATM    7  O2  UNL     1       0.622   0.812   0.710  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.733   0.514   0.893  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.432   0.092  -0.368  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.882  -0.199  -0.032  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.599  -0.628  -1.307  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.592   1.015   0.527  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.320  -2.589  -1.092  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.092  -2.479   0.206  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.702  -2.048  -1.554  1.00  0.00           H  
HETATM   16  H4  UNL     1       4.903  -0.346  -0.521  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.008   2.393  -0.275  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.040   1.846   1.416  1.00  0.00           H  
HETATM   19  H7  UNL     1       4.535   1.665   0.477  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.924  -0.228   1.683  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.228   1.459   1.233  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.457   0.927  -1.117  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.019  -0.791  -0.849  1.00  0.00           H  
HETATM   24  H12 UNL     1      -2.968  -1.050   0.683  1.00  0.00           H  
HETATM   25  H13 UNL     1      -4.683  -0.670  -1.166  1.00  0.00           H  
HETATM   26  H14 UNL     1      -3.253  -1.644  -1.607  1.00  0.00           H  
HETATM   27  H15 UNL     1      -3.389   0.126  -2.097  1.00  0.00           H  
HETATM   28  H16 UNL     1      -3.033   1.945   0.416  1.00  0.00           H  
HETATM   29  H17 UNL     1      -4.591   1.151   0.041  1.00  0.00           H  
HETATM   30  H18 UNL     1      -3.821   0.826   1.605  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3   16
CONECT    3    4    5
CONECT    4   17   18   19
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   20   21
CONECT    9   10   22   23
CONECT   10   11   12   24
CONECT   11   25   26   27
CONECT   12   28   29   30
END
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SMILES for HMDB0302498 (3-Methylbutyl angelate)

[H]\C(C)=C(/C)C(=O)OCCC(C)C
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INCHI for HMDB0302498 (3-Methylbutyl angelate)

InChI=1S/C10H18O2/c1-5-9(4)10(11)12-7-6-8(2)3/h5,8H,6-7H2,1-4H3/b9-5-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Isoamyl angelic acidGenerator
3-Methylbutyl angelic acidGenerator
Chemical FormulaC10H18O2
Average Molecular Weight170.252
Monoisotopic Molecular Weight170.13067982
IUPAC Name3-methylbutyl (2Z)-2-methylbut-2-enoate
Traditional Name3-methylbutyl (2Z)-2-methylbut-2-enoate
CAS Registry NumberNot Available
SMILES
[H]\C(C)=C(/C)C(=O)OCCC(C)C
InChI Identifier
InChI=1S/C10H18O2/c1-5-9(4)10(11)12-7-6-8(2)3/h5,8H,6-7H2,1-4H3/b9-5-
InChI KeyZARFDQHJMNVNLE-UITAMQMPSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate 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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.44ALOGPS
logP3.31ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity50.51 m³·mol⁻¹ChemAxon
Polarizability20.52 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+141.04632859911
AllCCS[M+H-H2O]+137.29332859911
AllCCS[M+Na]+145.54232859911
AllCCS[M+NH4]+144.53732859911
AllCCS[M-H]-142.11132859911
AllCCS[M+Na-2H]-144.00832859911
AllCCS[M+HCOO]-146.15932859911
DeepCCS[M+H]+149.18830932474
DeepCCS[M-H]-146.79330932474
DeepCCS[M-2H]-180.92630932474
DeepCCS[M+Na]+155.46230932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl angelate 10V, Positive-QTOFsplash10-00di-6900000000-37a097293b1971be9c262016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl angelate 20V, Positive-QTOFsplash10-00di-9100000000-bda73c18a7e4ba56c7742016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl angelate 40V, Positive-QTOFsplash10-0pb9-9000000000-6a5a6138e6796fc395f02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl angelate 10V, Negative-QTOFsplash10-014i-5900000000-652fbfdd17d0066e6f152016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl angelate 20V, Negative-QTOFsplash10-052b-9200000000-84d284730244abc42e752016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl angelate 40V, Negative-QTOFsplash10-0a4i-9000000000-6174ab65718f4d56d9cc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl angelate 10V, Positive-QTOFsplash10-0ff0-9200000000-edbeb61569d471a93d242021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl angelate 20V, Positive-QTOFsplash10-0a4i-9000000000-7ad6673e4fce20c439632021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl angelate 40V, Positive-QTOFsplash10-0abc-9000000000-8f65c1f427aabd49ade42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl angelate 10V, Negative-QTOFsplash10-0002-9100000000-103423b45144130c60362021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl angelate 20V, Negative-QTOFsplash10-0002-9000000000-37e1855bb02fecc46c922021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl angelate 40V, Negative-QTOFsplash10-0pba-9000000000-dcdb86699bc9e35246692021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB004816
KNApSAcK IDNot Available
Chemspider ID4518067
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5366155
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available