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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:44:31 UTC

Update Date

2023-02-21 17:27:53 UTC

HMDB ID

HMDB0040203

Secondary Accession Numbers

HMDB40203

Metabolite Identification

Common Name

2-Methylpropyl 3-hydroxy-2-methylidenebutanoate

Description

2-Methylpropyl 3-hydroxy-2-methylidenebutanoate belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. 2-Methylpropyl 3-hydroxy-2-methylidenebutanoate has been detected, but not quantified in, herbs and spices. This could make 2-methylpropyl 3-hydroxy-2-methylidenebutanoate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Methylpropyl 3-hydroxy-2-methylidenebutanoate.

Structure

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

HMDB0040203
     RDKit          3D
2-Methylpropyl 3-hydroxy-2-methylidenebutanoate
 28 27  0  0  0  0  0  0  0  0999 V2000
   -2.0338   -1.5740    1.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9057   -0.7553    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135   -0.6094   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5284    0.1947   -1.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5053   -1.3210    0.3031 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176   -1.1144   -0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484    0.2830   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623    0.2657   -1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5160    0.7295    1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.0188    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7478    1.5048    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375   -0.3017    0.6627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1759   -2.1283    1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579   -1.7442    2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5111   -1.8128   -0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4975   -1.3188   -1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826    1.0209   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929   -0.0559   -2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740    1.2290   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1533   -0.5723   -0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7156    0.3924    1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227    1.8167    1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5047    0.2927    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507   -0.1803   -1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030    1.6396    0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3935    1.8898    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9274    2.0351   -0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9720    0.1756    0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  2 10  1  0
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
  9 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
M  END

HMDB0040203
     RDKit          3D
2-Methylpropyl 3-hydroxy-2-methylidenebutanoate
 28 27  0  0  0  0  0  0  0  0999 V2000
   -2.0338   -1.5740    1.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9057   -0.7553    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135   -0.6094   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5284    0.1947   -1.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5053   -1.3210    0.3031 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176   -1.1144   -0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484    0.2830   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623    0.2657   -1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5160    0.7295    1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.0188    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7478    1.5048    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375   -0.3017    0.6627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1759   -2.1283    1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579   -1.7442    2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5111   -1.8128   -0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4975   -1.3188   -1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826    1.0209   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929   -0.0559   -2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740    1.2290   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1533   -0.5723   -0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7156    0.3924    1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227    1.8167    1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5047    0.2927    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507   -0.1803   -1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030    1.6396    0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3935    1.8898    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9274    2.0351   -0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9720    0.1756    0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  2 10  1  0
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
  9 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
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      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.104   0.976   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.231   0.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.898  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.565  -1.334   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       4.565  -2.874   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.897  -2.874   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.564  -0.564   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    8                                                            
CONECT    5    6   12                                                       
CONECT    6    1    2    5                                                  
CONECT    7    3    8    9                                                  
CONECT    8    4    7   10                                                  
CONECT    9    7   11   12                                                  
CONECT   10    8                                                            
CONECT   11    9                                                            
CONECT   12    5    9                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0040203
HETATM    1  C1  UNL     1      -2.034  -1.574   1.520  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.906  -0.755   0.507  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.613  -0.609  -0.133  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.528   0.195  -1.113  1.00  0.00           O  
HETATM    5  O2  UNL     1       0.505  -1.321   0.303  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.718  -1.114  -0.373  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.248   0.283  -0.321  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.562   0.266  -1.115  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.516   0.729   1.107  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.057   0.019   0.009  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.748   1.505   0.120  1.00  0.00           C  
HETATM   12  O3  UNL     1      -4.237  -0.302   0.663  1.00  0.00           O  
HETATM   13  H1  UNL     1      -1.176  -2.128   1.864  1.00  0.00           H  
HETATM   14  H2  UNL     1      -2.958  -1.744   2.055  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.511  -1.813  -0.033  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.497  -1.319  -1.464  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.583   1.021  -0.792  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.293  -0.056  -2.139  1.00  0.00           H  
HETATM   19  H7  UNL     1       4.074   1.229  -1.066  1.00  0.00           H  
HETATM   20  H8  UNL     1       4.153  -0.572  -0.667  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.716   0.392   1.783  1.00  0.00           H  
HETATM   22  H10 UNL     1       2.623   1.817   1.113  1.00  0.00           H  
HETATM   23  H11 UNL     1       3.505   0.293   1.383  1.00  0.00           H  
HETATM   24  H12 UNL     1      -3.251  -0.180  -1.084  1.00  0.00           H  
HETATM   25  H13 UNL     1      -1.703   1.640   0.396  1.00  0.00           H  
HETATM   26  H14 UNL     1      -3.394   1.890   0.940  1.00  0.00           H  
HETATM   27  H15 UNL     1      -2.927   2.035  -0.823  1.00  0.00           H  
HETATM   28  H16 UNL     1      -4.972   0.176   0.241  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3   10
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   15   16
CONECT    7    8    9   17
CONECT    8   18   19   20
CONECT    9   21   22   23
CONECT   10   11   12   24
CONECT   11   25   26   27
CONECT   12   28
END

HMDB0040203
     RDKit          3D
2-Methylpropyl 3-hydroxy-2-methylidenebutanoate
 28 27  0  0  0  0  0  0  0  0999 V2000
   -2.0338   -1.5740    1.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9057   -0.7553    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135   -0.6094   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5284    0.1947   -1.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5053   -1.3210    0.3031 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176   -1.1144   -0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484    0.2830   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623    0.2657   -1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5160    0.7295    1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.0188    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7478    1.5048    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375   -0.3017    0.6627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1759   -2.1283    1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579   -1.7442    2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5111   -1.8128   -0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4975   -1.3188   -1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826    1.0209   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929   -0.0559   -2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740    1.2290   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1533   -0.5723   -0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7156    0.3924    1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227    1.8167    1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5047    0.2927    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507   -0.1803   -1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030    1.6396    0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3935    1.8898    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9274    2.0351   -0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9720    0.1756    0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  2 10  1  0
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
  9 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
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Methylpropyl 3-hydroxy-2-methylidenebutanoic acid	Generator

Chemical Formula

C₉H₁₆O₃

Average Molecular Weight

172.2215

Monoisotopic Molecular Weight

172.109944378

IUPAC Name

2-methylpropyl 3-hydroxy-2-methylidenebutanoate

Traditional Name

2-methylpropyl 3-hydroxy-2-methylidenebutanoate

CAS Registry Number

80758-68-5

SMILES

CC(C)COC(=O)C(=C)C(C)O

InChI Identifier

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

InChI Key

YWLLUDSCDSOEDO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Beta hydroxy acids and derivatives

Direct Parent

Beta hydroxy acids and derivatives

Alternative Parents

Substituents

Beta-hydroxy acid
Fatty acid ester
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040203)
Cytoplasm (HMDB: HMDB0040203)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040203)

Source

Exogenous

Food

Food (HMDB: HMDB0040203)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0040203)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040203)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	7911 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	14.2 g/L	ALOGPS
logP	1.64	ALOGPS
logP	1.69	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	14.67	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	46.36 m³·mol⁻¹	ChemAxon
Polarizability	19.28 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	140.306	31661259
DarkChem	[M-H]-	136.728	31661259
DeepCCS	[M+H]+	142.348	30932474
DeepCCS	[M-H]-	139.754	30932474
DeepCCS	[M-2H]-	175.647	30932474
DeepCCS	[M+Na]+	151.084	30932474
AllCCS	[M+H]+	140.4	32859911
AllCCS	[M+H-H2O]+	136.7	32859911
AllCCS	[M+NH4]+	143.9	32859911
AllCCS	[M+Na]+	144.9	32859911
AllCCS	[M-H]-	140.0	32859911
AllCCS	[M+Na-2H]-	141.9	32859911
AllCCS	[M+HCOO]-	144.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methylpropyl 3-hydroxy-2-methylidenebutanoate	CC(C)COC(=O)C(=C)C(C)O	1719.4	Standard polar	33892256
2-Methylpropyl 3-hydroxy-2-methylidenebutanoate	CC(C)COC(=O)C(=C)C(C)O	1159.7	Standard non polar	33892256
2-Methylpropyl 3-hydroxy-2-methylidenebutanoate	CC(C)COC(=O)C(=C)C(C)O	1169.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Methylpropyl 3-hydroxy-2-methylidenebutanoate,1TMS,isomer #1	C=C(C(=O)OCC(C)C)C(C)O[Si](C)(C)C	1283.6	Semi standard non polar	33892256
2-Methylpropyl 3-hydroxy-2-methylidenebutanoate,1TBDMS,isomer #1	C=C(C(=O)OCC(C)C)C(C)O[Si](C)(C)C(C)(C)C	1494.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylpropyl 3-hydroxy-2-methylidenebutanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-006w-9100000000-c878824cac4779922042	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylpropyl 3-hydroxy-2-methylidenebutanoate GC-MS (1 TMS) - 70eV, Positive	splash10-006x-9310000000-c78861c3f42987647b67	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylpropyl 3-hydroxy-2-methylidenebutanoate 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 - 2-Methylpropyl 3-hydroxy-2-methylidenebutanoate 10V, Positive-QTOF	splash10-0a4i-8900000000-f53915cf8aa3e5e00713	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl 3-hydroxy-2-methylidenebutanoate 20V, Positive-QTOF	splash10-0a4i-9100000000-1953b088c93f25c0122c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl 3-hydroxy-2-methylidenebutanoate 40V, Positive-QTOF	splash10-0a4i-9000000000-e2606e78cc32d860d004	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl 3-hydroxy-2-methylidenebutanoate 10V, Negative-QTOF	splash10-00di-2900000000-1ac35b05fd6f3db4cb02	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl 3-hydroxy-2-methylidenebutanoate 20V, Negative-QTOF	splash10-0fka-9500000000-c94a5371338bbce8d7b8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl 3-hydroxy-2-methylidenebutanoate 40V, Negative-QTOF	splash10-0l6r-9000000000-da5b071fa5e44f7dedf3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl 3-hydroxy-2-methylidenebutanoate 10V, Negative-QTOF	splash10-00di-5900000000-66ab9ebc1d2c2b21f4dd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl 3-hydroxy-2-methylidenebutanoate 20V, Negative-QTOF	splash10-00xr-9400000000-5c5f2105488da8ccff10	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl 3-hydroxy-2-methylidenebutanoate 40V, Negative-QTOF	splash10-00di-9000000000-f6b6b97a7b77a2533740	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl 3-hydroxy-2-methylidenebutanoate 10V, Positive-QTOF	splash10-0002-9100000000-83a7a8361f67cb6427ee	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl 3-hydroxy-2-methylidenebutanoate 20V, Positive-QTOF	splash10-052b-9000000000-464e0ad6b17137b8233d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl 3-hydroxy-2-methylidenebutanoate 40V, Positive-QTOF	splash10-052e-9000000000-ef83c488073573c77f91	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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+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

Cytoplasm
Extracellular

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

FDB019915

KNApSAcK ID

Not Available

Chemspider ID

475432

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

546207

PDB ID

Not Available

ChEBI ID

171944

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1624351

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-Methylpropyl 3-hydroxy-2-methylidenebutanoate (HMDB0040203)

MOL for HMDB0040203 (2-Methylpropyl 3-hydroxy-2-methylidenebutanoate)

3D MOL for HMDB0040203 (2-Methylpropyl 3-hydroxy-2-methylidenebutanoate)

3D SDF for HMDB0040203 (2-Methylpropyl 3-hydroxy-2-methylidenebutanoate)

3D-SDF for HMDB0040203 (2-Methylpropyl 3-hydroxy-2-methylidenebutanoate)

PDB for HMDB0040203 (2-Methylpropyl 3-hydroxy-2-methylidenebutanoate)

3D PDB for HMDB0040203 (2-Methylpropyl 3-hydroxy-2-methylidenebutanoate)

SMILES for HMDB0040203 (2-Methylpropyl 3-hydroxy-2-methylidenebutanoate)

INCHI for HMDB0040203 (2-Methylpropyl 3-hydroxy-2-methylidenebutanoate)

Structure for HMDB0040203 (2-Methylpropyl 3-hydroxy-2-methylidenebutanoate)

3D Structure for HMDB0040203 (2-Methylpropyl 3-hydroxy-2-methylidenebutanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra