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Showing metabocard for Isobutyric Acid Anhydride (HMDB0062788)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 06:18:55 UTC
Update Date2023-02-21 17:31:10 UTC
HMDB IDHMDB0062788
Secondary Accession Numbers
  • HMDB62788
Metabolite Identification
Common NameIsobutyric Acid Anhydride
DescriptionIsobutyric Acid Anhydride, also known as Isobutyrate anhydride, is classified as a dicarboxylic acid or a Dicarboxylic acid derivative. Dicarboxylic acids are organic compounds containing exactly two carboxylic acid groups. Isobutyric Acid Anhydride is considered to be slightly soluble (in water) and basic
Structure
Data?1677000670
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062788 (Isobutyric Acid Anhydride)


  Mrv1533004251509212D          

 11 10  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
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3D MOL for HMDB0062788 (Isobutyric Acid Anhydride)

HMDB0062788
     RDKit          3D
Isobutyric Acid Anhydride
 25 24  0  0  0  0  0  0  0  0999 V2000
   -2.9575    1.3293    0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021    0.3103   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8607   -1.0831    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080    0.3987   -0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9497    0.6377   -2.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1193    0.2332   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1765    0.3374   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489    0.5785   -1.7347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713    0.1707    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027    0.3364   -0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506   -1.2862    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7986    0.9432    1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233    2.2810    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0434    1.5456    0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2671    0.4684   -1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4517   -1.0529    1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8914   -1.6345    0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4273   -1.6808   -0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619    0.8571    1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5318    0.4022    0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280    1.2647   -1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286   -0.5214   -1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333   -1.4205    1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020   -1.9145   -0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2643   -1.5003    1.3969 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  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
  3 16  1  0
  3 17  1  0
  3 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 11 25  1  0
M  END
Download

3D SDF for HMDB0062788 (Isobutyric Acid Anhydride)


  Mrv1533004251509212D          

 11 10  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062788

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(=O)OC(=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O3/c1-5(2)7(9)11-8(10)6(3)4/h5-6H,1-4H3

> <INCHI_KEY>
LSACYLWPPQLVSM-UHFFFAOYSA-N

> <FORMULA>
C8H14O3

> <MOLECULAR_WEIGHT>
158.197

> <EXACT_MASS>
158.094294311

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.190915409334895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpropanoyl 2-methylpropanoate

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
2.1745248323333333

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.018239734499457

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
40.48480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylpropanoyl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062788 (Isobutyric Acid Anhydride)

HMDB0062788
     RDKit          3D
Isobutyric Acid Anhydride
 25 24  0  0  0  0  0  0  0  0999 V2000
   -2.9575    1.3293    0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021    0.3103   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8607   -1.0831    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080    0.3987   -0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9497    0.6377   -2.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1193    0.2332   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1765    0.3374   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489    0.5785   -1.7347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713    0.1707    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027    0.3364   -0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506   -1.2862    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7986    0.9432    1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233    2.2810    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0434    1.5456    0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2671    0.4684   -1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4517   -1.0529    1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8914   -1.6345    0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4273   -1.6808   -0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619    0.8571    1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5318    0.4022    0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280    1.2647   -1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286   -0.5214   -1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333   -1.4205    1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020   -1.9145   -0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2643   -1.5003    1.3969 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  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
  3 16  1  0
  3 17  1  0
  3 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 11 25  1  0
M  END
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PDB for HMDB0062788 (Isobutyric Acid Anhydride)

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       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   1.127   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.954   4.977   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       7.287   2.667   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.955   1.127   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0062788 (Isobutyric Acid Anhydride)

COMPND    HMDB0062788
HETATM    1  C1  UNL     1      -2.957   1.329   0.643  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.602   0.310  -0.416  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.861  -1.083   0.121  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.208   0.399  -0.850  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.950   0.638  -2.057  1.00  0.00           O  
HETATM    6  O2  UNL     1      -0.119   0.233  -0.001  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.177   0.337  -0.516  1.00  0.00           C  
HETATM    8  O3  UNL     1       1.349   0.578  -1.735  1.00  0.00           O  
HETATM    9  C6  UNL     1       2.371   0.171   0.340  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.603   0.336  -0.487  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.351  -1.286   0.818  1.00  0.00           C  
HETATM   12  H1  UNL     1      -2.799   0.943   1.672  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.423   2.281   0.460  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.043   1.546   0.544  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.267   0.468  -1.284  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.452  -1.053   1.058  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.891  -1.634   0.297  1.00  0.00           H  
HETATM   18  H7  UNL     1      -3.427  -1.681  -0.622  1.00  0.00           H  
HETATM   19  H8  UNL     1       2.362   0.857   1.212  1.00  0.00           H  
HETATM   20  H9  UNL     1       4.532   0.402   0.108  1.00  0.00           H  
HETATM   21  H10 UNL     1       3.528   1.265  -1.125  1.00  0.00           H  
HETATM   22  H11 UNL     1       3.729  -0.521  -1.173  1.00  0.00           H  
HETATM   23  H12 UNL     1       1.433  -1.421   1.425  1.00  0.00           H  
HETATM   24  H13 UNL     1       2.302  -1.915  -0.106  1.00  0.00           H  
HETATM   25  H14 UNL     1       3.264  -1.500   1.397  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4   15
CONECT    3   16   17   18
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   11   19
CONECT   10   20   21   22
CONECT   11   23   24   25
END
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SMILES for HMDB0062788 (Isobutyric Acid Anhydride)

CC(C)C(=O)OC(=O)C(C)C
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INCHI for HMDB0062788 (Isobutyric Acid Anhydride)

InChI=1S/C8H14O3/c1-5(2)7(9)11-8(10)6(3)4/h5-6H,1-4H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Isobutyric anhydrideChEBI
Isobutyrate anhydrideGenerator
Chemical FormulaC8H14O3
Average Molecular Weight158.197
Monoisotopic Molecular Weight158.094294311
IUPAC Name2-methylpropanoyl 2-methylpropanoate
Traditional Name2-methylpropanoyl 2-methylpropanoate
CAS Registry Number97-72-3
SMILES
CC(C)C(=O)OC(=O)C(C)C
InChI Identifier
InChI=1S/C8H14O3/c1-5(2)7(9)11-8(10)6(3)4/h5-6H,1-4H3
InChI KeyLSACYLWPPQLVSM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassDicarboxylic acids and derivatives
Direct ParentDicarboxylic acids and derivatives
Alternative Parents
Substituents
  • Dicarboxylic acid or derivatives
  • Carboxylic acid anhydride
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility5.09 g/lALOGPS
LogP1.75ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.75ALOGPS
logP2.17ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity40.48 m³·mol⁻¹ChemAxon
Polarizability17.19 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+137.4431661259
DarkChem[M-H]-132.0431661259
DeepCCS[M+H]+139.21630932474
DeepCCS[M-H]-136.60130932474
DeepCCS[M-2H]-172.50930932474
DeepCCS[M+Na]+147.91630932474
AllCCS[M+H]+135.332859911
AllCCS[M+H-H2O]+131.632859911
AllCCS[M+NH4]+138.832859911
AllCCS[M+Na]+139.832859911
AllCCS[M-H]-135.432859911
AllCCS[M+Na-2H]-137.532859911
AllCCS[M+HCOO]-139.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Isobutyric Acid AnhydrideCC(C)C(=O)OC(=O)C(C)C1336.3Standard polar33892256
Isobutyric Acid AnhydrideCC(C)C(=O)OC(=O)C(C)C934.5Standard non polar33892256
Isobutyric Acid AnhydrideCC(C)C(=O)OC(=O)C(C)C993.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Isobutyric Acid Anhydride EI-B (Non-derivatized)splash10-001l-9000000000-2c92346ab0274fdd8fcc2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isobutyric Acid Anhydride EI-B (Non-derivatized)splash10-001l-9000000000-2c92346ab0274fdd8fcc2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isobutyric Acid Anhydride GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9000000000-935616e204ca72c671be2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isobutyric Acid Anhydride 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 - Isobutyric Acid Anhydride 10V, Positive-QTOFsplash10-0ab9-9800000000-3e1b999d007886cff71b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyric Acid Anhydride 20V, Positive-QTOFsplash10-00di-9100000000-9b91aa1c4976d144dff02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyric Acid Anhydride 40V, Positive-QTOFsplash10-006x-9000000000-7d74d261d4ecbf9f25b42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyric Acid Anhydride 10V, Negative-QTOFsplash10-0a4i-4900000000-ed941150386c9e709ce42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyric Acid Anhydride 20V, Negative-QTOFsplash10-0ap0-9700000000-f4591b441b32efd44ebd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyric Acid Anhydride 40V, Negative-QTOFsplash10-014r-9000000000-322706972ec1088c17b32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyric Acid Anhydride 10V, Negative-QTOFsplash10-052r-9600000000-9f5d58d5a6b6f07e86ae2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyric Acid Anhydride 20V, Negative-QTOFsplash10-000i-9000000000-4e3445e77b0a0c75a4532021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyric Acid Anhydride 40V, Negative-QTOFsplash10-052r-9000000000-ff37a8fe759e2af0ba292021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyric Acid Anhydride 10V, Positive-QTOFsplash10-006x-9000000000-218ed5fd06a9365b611b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyric Acid Anhydride 20V, Positive-QTOFsplash10-006x-9000000000-4ee4e50fca92b0e4dcb32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyric Acid Anhydride 40V, Positive-QTOFsplash10-0006-9000000000-43854cdb3b2cd92bfbc52021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7346
PDB IDNot Available
ChEBI ID84261
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