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Showing metabocard for Isobutyl angelate (HMDB0037629)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:52:48 UTC
Update Date2023-02-21 17:25:54 UTC
HMDB IDHMDB0037629
Secondary Accession Numbers
  • HMDB37629
Metabolite Identification
Common NameIsobutyl angelate
DescriptionIsobutyl angelate 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 small amount of articles have been published on Isobutyl angelate.
Structure
Data?1677000354
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037629 (Isobutyl angelate)


  Mrv0541 05061309542D          

 11 10  0  0  0  0            999 V2000
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0037629 (Isobutyl angelate)

HMDB0037629
     RDKit          3D
Isobutyl angelate
 27 26  0  0  0  0  0  0  0  0999 V2000
   -2.4622   -1.3202    0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0473   -0.0056    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2487    1.0209    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8110    2.3415   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929    0.8634    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0984    1.8612   -0.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531   -0.2788    0.5821 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282   -0.7056    0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962   -0.7927   -0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3932   -1.3324   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646    0.5357   -1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883   -1.2936    1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853   -1.7606    0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3290   -2.0174    1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1195    0.1765    0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8636    2.3666    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1788    3.1021    0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874    2.5684   -1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0850   -1.7750    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7091   -0.1969    1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387   -1.5024   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2616   -2.0346    0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318   -1.9124   -0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0437   -0.4851    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4690    1.2762   -0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571    0.4279   -1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874    0.8730   -1.8846 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
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  4 17  1  0
  4 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
M  END
Download

3D SDF for HMDB0037629 (Isobutyl angelate)


  Mrv0541 05061309542D          

 11 10  0  0  0  0            999 V2000
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037629

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C(\C)C(=O)OCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O2/c1-5-8(4)9(10)11-6-7(2)3/h5,7H,6H2,1-4H3/b8-5-

> <INCHI_KEY>
XDEGQMQKHFPBEW-YVMONPNESA-N

> <FORMULA>
C9H16O2

> <MOLECULAR_WEIGHT>
156.2221

> <EXACT_MASS>
156.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.431503112835284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpropyl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.938663342

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.842959545305644

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
45.83530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylpropyl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037629 (Isobutyl angelate)

HMDB0037629
     RDKit          3D
Isobutyl angelate
 27 26  0  0  0  0  0  0  0  0999 V2000
   -2.4622   -1.3202    0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0473   -0.0056    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2487    1.0209    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8110    2.3415   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929    0.8634    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0984    1.8612   -0.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531   -0.2788    0.5821 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282   -0.7056    0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962   -0.7927   -0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3932   -1.3324   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646    0.5357   -1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883   -1.2936    1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853   -1.7606    0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3290   -2.0174    1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1195    0.1765    0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8636    2.3666    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1788    3.1021    0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874    2.5684   -1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0850   -1.7750    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7091   -0.1969    1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387   -1.5024   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2616   -2.0346    0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318   -1.9124   -0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0437   -0.4851    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4690    1.2762   -0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571    0.4279   -1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874    0.8730   -1.8846 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
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  4 17  1  0
  4 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
M  END
Download

PDB for HMDB0037629 (Isobutyl angelate)

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       4.565  -2.874   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.104   0.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.231   0.976   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.565  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.897  -2.874   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.564  -0.564   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    7                                                            
CONECT    3    7                                                            
CONECT    4    8                                                            
CONECT    5    1    8                                                       
CONECT    6    7   11                                                       
CONECT    7    2    3    6                                                  
CONECT    8    4    5    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    6    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0037629 (Isobutyl angelate)

COMPND    HMDB0037629
HETATM    1  C1  UNL     1      -2.462  -1.320   0.920  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.047  -0.006   0.562  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.249   1.021   0.258  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.811   2.342  -0.102  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.793   0.863   0.274  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.098   1.861  -0.020  1.00  0.00           O  
HETATM    7  O2  UNL     1      -0.153  -0.279   0.582  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.128  -0.706   0.666  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.996  -0.793  -0.532  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.393  -1.332  -0.145  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.265   0.536  -1.178  1.00  0.00           C  
HETATM   12  H1  UNL     1      -1.888  -1.294   1.858  1.00  0.00           H  
HETATM   13  H2  UNL     1      -1.885  -1.761   0.065  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.329  -2.017   1.098  1.00  0.00           H  
HETATM   15  H4  UNL     1      -4.119   0.176   0.532  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.864   2.367   0.228  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.179   3.102   0.441  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.687   2.568  -1.186  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.085  -1.775   1.075  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.709  -0.197   1.523  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.639  -1.502  -1.300  1.00  0.00           H  
HETATM   22  H11 UNL     1       3.262  -2.035   0.704  1.00  0.00           H  
HETATM   23  H12 UNL     1       3.832  -1.912  -0.977  1.00  0.00           H  
HETATM   24  H13 UNL     1       4.044  -0.485   0.183  1.00  0.00           H  
HETATM   25  H14 UNL     1       2.469   1.276  -0.385  1.00  0.00           H  
HETATM   26  H15 UNL     1       3.257   0.428  -1.749  1.00  0.00           H  
HETATM   27  H16 UNL     1       1.487   0.873  -1.885  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   15
CONECT    3    4    5
CONECT    4   16   17   18
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   19   20
CONECT    9   10   11   21
CONECT   10   22   23   24
CONECT   11   25   26   27
END
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SMILES for HMDB0037629 (Isobutyl angelate)

C\C=C(\C)C(=O)OCC(C)C
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INCHI for HMDB0037629 (Isobutyl angelate)

InChI=1S/C9H16O2/c1-5-8(4)9(10)11-6-7(2)3/h5,7H,6H2,1-4H3/b8-5-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Isobutyl angelic acidGenerator
2-Methylpropyl angelateHMDB
FEMA 2180HMDB
Chemical FormulaC9H16O2
Average Molecular Weight156.2221
Monoisotopic Molecular Weight156.115029756
IUPAC Name2-methylpropyl (2Z)-2-methylbut-2-enoate
Traditional Name2-methylpropyl (2Z)-2-methylbut-2-enoate
CAS Registry Number7779-81-9
SMILES
C\C=C(\C)C(=O)OCC(C)C
InChI Identifier
InChI=1S/C9H16O2/c1-5-8(4)9(10)11-6-7(2)3/h5,7H,6H2,1-4H3/b8-5-
InChI KeyXDEGQMQKHFPBEW-YVMONPNESA-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
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point176.00 to 177.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP3.279 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.19 g/LALOGPS
logP2.92ALOGPS
logP2.94ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity45.84 m³·mol⁻¹ChemAxon
Polarizability18.43 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+139.17731661259
DarkChem[M-H]-132.9831661259
DeepCCS[M+H]+140.75930932474
DeepCCS[M-H]-138.11430932474
DeepCCS[M-2H]-173.90730932474
DeepCCS[M+Na]+148.9730932474
AllCCS[M+H]+136.132859911
AllCCS[M+H-H2O]+132.232859911
AllCCS[M+NH4]+139.732859911
AllCCS[M+Na]+140.732859911
AllCCS[M-H]-136.932859911
AllCCS[M+Na-2H]-139.132859911
AllCCS[M+HCOO]-141.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Isobutyl angelateC\C=C(\C)C(=O)OCC(C)C1382.5Standard polar33892256
Isobutyl angelateC\C=C(\C)C(=O)OCC(C)C1029.2Standard non polar33892256
Isobutyl angelateC\C=C(\C)C(=O)OCC(C)C1059.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Isobutyl angelate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a5c-9100000000-7f783f6bbd52af12a1922017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isobutyl angelate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl angelate 10V, Positive-QTOFsplash10-0a4i-9600000000-ae6923e91dbed1791db92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl angelate 20V, Positive-QTOFsplash10-0a4i-9100000000-2c17d1020ea91372ace12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl angelate 40V, Positive-QTOFsplash10-0a4i-9000000000-bed008528bd4dae6271f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl angelate 10V, Negative-QTOFsplash10-0a4i-4900000000-dd1437acd92d7ecbdf902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl angelate 20V, Negative-QTOFsplash10-0a4j-9300000000-7c197c14ea06be5107ce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl angelate 40V, Negative-QTOFsplash10-0a4i-9000000000-936044a83a9148d362e32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl angelate 10V, Positive-QTOFsplash10-0f89-9400000000-9f1d4fe0c55abdbfbe102021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl angelate 20V, Positive-QTOFsplash10-0a4i-9000000000-32fcc1fc7c3abab478322021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl angelate 40V, Positive-QTOFsplash10-0a4l-9000000000-f2f018760435a05ee2342021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl angelate 10V, Negative-QTOFsplash10-0a4j-6900000000-59988f7e1fc8ad6e8c782021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl angelate 20V, Negative-QTOFsplash10-000t-9100000000-85cccab901805ffd21872021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl angelate 40V, Negative-QTOFsplash10-0zmj-9000000000-acc4d90e128edc5eb5182021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
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 IDFDB016743
KNApSAcK IDNot Available
Chemspider ID4519280
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5367807
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1009371
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.