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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:24:15 UTC

Update Date

2021-09-26 23:06:55 UTC

HMDB ID

HMDB0253607

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Isobutamben

Description

2-methylpropyl 4-aminobenzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Based on a literature review very few articles have been published on 2-methylpropyl 4-aminobenzoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Isobutamben is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Isobutamben is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0253607
     RDKit          3D
Isobutamben
 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.0340   -1.3783   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0766   -0.3076    0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5199    0.2112    0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267    0.9016    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8701    0.7612    0.4499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0439    0.1534   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299   -0.4374   -1.4041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276    0.1388   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2336   -0.4942   -1.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6055   -0.4986   -1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2204    0.1422    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288    0.1411    0.2004 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3977    0.7789    0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0304    0.7719    0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355   -0.9808   -1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836   -2.0085   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2098   -2.1017   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575   -0.7408    1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1678   -0.6615    0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6711    0.6011    1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7058    1.0520    0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4322    1.5698    1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6569    1.5250   -0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883   -0.9944   -2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728   -0.9819   -1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0248    0.3360    1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2720   -0.0476   -0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605    1.2782    1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590    1.2706    1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  9 24  1  0
 10 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
M  END

HMDB0253607
     RDKit          3D
Isobutamben
 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.0340   -1.3783   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0766   -0.3076    0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5199    0.2112    0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267    0.9016    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8701    0.7612    0.4499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0439    0.1534   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299   -0.4374   -1.4041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276    0.1388   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2336   -0.4942   -1.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6055   -0.4986   -1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2204    0.1422    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288    0.1411    0.2004 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3977    0.7789    0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0304    0.7719    0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355   -0.9808   -1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836   -2.0085   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2098   -2.1017   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575   -0.7408    1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1678   -0.6615    0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6711    0.6011    1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7058    1.0520    0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4322    1.5698    1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6569    1.5250   -0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883   -0.9944   -2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728   -0.9819   -1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0248    0.3360    1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2720   -0.0476   -0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605    1.2782    1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590    1.2706    1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  9 24  1  0
 10 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
M  END

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      10.669  -7.700   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    8                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0253607
HETATM    1  C1  UNL     1      -3.034  -1.378  -0.256  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.077  -0.308   0.763  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.520   0.211   0.894  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.227   0.902   0.538  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.870   0.761   0.450  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.044   0.153  -0.417  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.530  -0.437  -1.404  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.428   0.139  -0.275  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.234  -0.494  -1.183  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.605  -0.499  -1.036  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.220   0.142   0.044  1.00  0.00           C  
HETATM   12  N1  UNL     1       5.629   0.141   0.200  1.00  0.00           N  
HETATM   13  C10 UNL     1       3.398   0.779   0.957  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.030   0.772   0.792  1.00  0.00           C  
HETATM   15  H1  UNL     1      -3.135  -0.981  -1.286  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.984  -2.008  -0.094  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.210  -2.102  -0.179  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.858  -0.741   1.782  1.00  0.00           H  
HETATM   19  H5  UNL     1      -5.168  -0.661   0.719  1.00  0.00           H  
HETATM   20  H6  UNL     1      -4.671   0.601   1.917  1.00  0.00           H  
HETATM   21  H7  UNL     1      -4.706   1.052   0.203  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.432   1.570   1.441  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.657   1.525  -0.304  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.788  -0.994  -2.023  1.00  0.00           H  
HETATM   25  H11 UNL     1       4.273  -0.982  -1.724  1.00  0.00           H  
HETATM   26  H12 UNL     1       6.025   0.336   1.139  1.00  0.00           H  
HETATM   27  H13 UNL     1       6.272  -0.048  -0.591  1.00  0.00           H  
HETATM   28  H14 UNL     1       3.860   1.278   1.797  1.00  0.00           H  
HETATM   29  H15 UNL     1       1.359   1.271   1.504  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4   18
CONECT    3   19   20   21
CONECT    4    5   22   23
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9    9   14
CONECT    9   10   24
CONECT   10   11   11   25
CONECT   11   12   13
CONECT   12   26   27
CONECT   13   14   14   28
CONECT   14   29
END

HMDB0253607
     RDKit          3D
Isobutamben
 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.0340   -1.3783   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0766   -0.3076    0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5199    0.2112    0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267    0.9016    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8701    0.7612    0.4499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0439    0.1534   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299   -0.4374   -1.4041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276    0.1388   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2336   -0.4942   -1.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6055   -0.4986   -1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2204    0.1422    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288    0.1411    0.2004 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3977    0.7789    0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0304    0.7719    0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355   -0.9808   -1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836   -2.0085   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2098   -2.1017   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575   -0.7408    1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1678   -0.6615    0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6711    0.6011    1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7058    1.0520    0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4322    1.5698    1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6569    1.5250   -0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883   -0.9944   -2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728   -0.9819   -1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0248    0.3360    1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2720   -0.0476   -0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605    1.2782    1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590    1.2706    1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  9 24  1  0
 10 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Methylpropyl 4-aminobenzoic acid	Generator
Isobutyl 4-aminobenzoic acid	Generator
Scandonest	MeSH
Scandinibsa	MeSH
Mepihexal	MeSH
Polocaine	MeSH
Scandicaine	MeSH
Mecain	MeSH
Isocaine	MeSH
Mepivacaine	MeSH
Carbocaine	MeSH
Isogaine	MeSH
Meaverin	MeSH
Scandicain	MeSH
Mepivacain-injektopas	MeSH
Mepivacaine monohydrochloride	MeSH
Mepivastesin	MeSH
Mepivacaine hydrochloride	MeSH
Mepivacain injektopas	MeSH
Mepivacaina braun	MeSH

Chemical Formula

C₁₁H₁₅NO₂

Average Molecular Weight

193.246

Monoisotopic Molecular Weight

193.110278727

IUPAC Name

2-methylpropyl 4-aminobenzoate

Traditional Name

isobutyl p-aminobenzoate

CAS Registry Number

Not Available

SMILES

CC(C)COC(=O)C1=CC=C(N)C=C1

InChI Identifier

InChI=1S/C11H15NO2/c1-8(2)7-14-11(13)9-3-5-10(12)6-4-9/h3-6,8H,7,12H2,1-2H3

InChI Key

PUYOAVGNCWPANW-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Aminobenzoic acid or derivatives
Benzoate ester
Benzoyl
Aniline or substituted anilines
Amino acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Amine
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.56	ALOGPS
logP	2.39	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Basic)	2.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	52.32 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	56.53 m³·mol⁻¹	ChemAxon
Polarizability	21.65 Å³	ChemAxon
Number of Rings	1	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
DeepCCS	[M+H]+	145.377	30932474
DeepCCS	[M-H]-	143.019	30932474
DeepCCS	[M-2H]-	178.022	30932474
DeepCCS	[M+Na]+	152.857	30932474
AllCCS	[M+H]+	143.9	32859911
AllCCS	[M+H-H2O]+	140.1	32859911
AllCCS	[M+NH4]+	147.6	32859911
AllCCS	[M+Na]+	148.6	32859911
AllCCS	[M-H]-	146.1	32859911
AllCCS	[M+Na-2H]-	146.9	32859911
AllCCS	[M+HCOO]-	148.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isobutamben	CC(C)COC(=O)C1=CC=C(N)C=C1	2605.0	Standard polar	33892256
Isobutamben	CC(C)COC(=O)C1=CC=C(N)C=C1	1609.8	Standard non polar	33892256
Isobutamben	CC(C)COC(=O)C1=CC=C(N)C=C1	1756.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isobutamben,1TMS,isomer #1	CC(C)COC(=O)C1=CC=C(N[Si](C)(C)C)C=C1	1945.4	Semi standard non polar	33892256
Isobutamben,1TMS,isomer #1	CC(C)COC(=O)C1=CC=C(N[Si](C)(C)C)C=C1	1905.8	Standard non polar	33892256
Isobutamben,1TMS,isomer #1	CC(C)COC(=O)C1=CC=C(N[Si](C)(C)C)C=C1	2091.9	Standard polar	33892256
Isobutamben,2TMS,isomer #1	CC(C)COC(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	1925.4	Semi standard non polar	33892256
Isobutamben,2TMS,isomer #1	CC(C)COC(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	1998.5	Standard non polar	33892256
Isobutamben,2TMS,isomer #1	CC(C)COC(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2022.8	Standard polar	33892256
Isobutamben,1TBDMS,isomer #1	CC(C)COC(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	2175.8	Semi standard non polar	33892256
Isobutamben,1TBDMS,isomer #1	CC(C)COC(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	2114.2	Standard non polar	33892256
Isobutamben,1TBDMS,isomer #1	CC(C)COC(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	2228.1	Standard polar	33892256
Isobutamben,2TBDMS,isomer #1	CC(C)COC(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2418.5	Semi standard non polar	33892256
Isobutamben,2TBDMS,isomer #1	CC(C)COC(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2362.5	Standard non polar	33892256
Isobutamben,2TBDMS,isomer #1	CC(C)COC(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2245.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isobutamben GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-5900000000-8b56ec43caf44f5ca7a4	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isobutamben 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 - Isobutamben 10V, Positive-QTOF	splash10-054o-4900000000-11caa3755db244216718	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutamben 20V, Positive-QTOF	splash10-0a4i-9600000000-2303ff3276db92f39bc3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutamben 40V, Positive-QTOF	splash10-0a4l-9100000000-0666eab6bbf071c5eb98	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutamben 10V, Negative-QTOF	splash10-0006-1900000000-3f5f3bff2d97651815dd	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutamben 20V, Negative-QTOF	splash10-000f-3900000000-2870b7eb6edb25b6e117	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutamben 40V, Negative-QTOF	splash10-00kf-9400000000-531c9b3f627b51984581	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutamben 10V, Positive-QTOF	splash10-0076-0900000000-0453bbf0951a16ff2294	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutamben 20V, Positive-QTOF	splash10-00du-5900000000-c95f1440567942897126	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutamben 40V, Positive-QTOF	splash10-00dl-9600000000-ed920d51bf7e051b1070	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutamben 10V, Negative-QTOF	splash10-0006-0900000000-6845ed4b6ce78bef25c1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutamben 20V, Negative-QTOF	splash10-0006-1900000000-45ffa844bb2351ec1fdc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutamben 40V, Negative-QTOF	splash10-0006-9000000000-1b3c71efeeae1f6c0c4e	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

6908

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Isobutamben (HMDB0253607)

MOL for HMDB0253607 (Isobutamben)

3D MOL for HMDB0253607 (Isobutamben)

3D SDF for HMDB0253607 (Isobutamben)

3D-SDF for HMDB0253607 (Isobutamben)

PDB for HMDB0253607 (Isobutamben)

3D PDB for HMDB0253607 (Isobutamben)

SMILES for HMDB0253607 (Isobutamben)

INCHI for HMDB0253607 (Isobutamben)

Structure for HMDB0253607 (Isobutamben)

3D Structure for HMDB0253607 (Isobutamben)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra