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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 16:26:36 UTC

Update Date

2021-09-23 16:26:36 UTC

HMDB ID

HMDB0302266

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Isobutylidene

Description

Isobutylidene, also known as isobutylidene diurea or diureido isobutane, is a member of the class of compounds known as ureas. Ureas are compounds containing two amine groups joined by a carbonyl (C=O) functional group. Isobutylidene is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Isobutylidene can be found in wild celery, which makes isobutylidene a potential biomarker for the consumption of this food product.

Structure

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

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       8.621  -0.357   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.287  -1.127   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954  -0.357   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287  -2.667   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       5.954  -3.437   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.286  -3.437   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       4.620  -1.127   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       8.621  -3.437   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       9.955  -2.667   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.955  -1.127   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      11.288  -3.437   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Diureido isobutane	MeSH
Isobutylidene diurea	MeSH
Isobutylidene urea	MeSH
DUIB	MeSH

Chemical Formula

C₆H₁₄N₄O₂

Average Molecular Weight

174.201

Monoisotopic Molecular Weight

174.111675712

IUPAC Name

[1-(carbamoylamino)-2-methylpropyl]urea

Traditional Name

1-(carbamoylamino)-2-methylpropylurea

CAS Registry Number

Not Available

SMILES

CC(C)C(NC(N)=O)NC(N)=O

InChI Identifier

InChI=1S/C6H14N4O2/c1-3(2)4(9-5(7)11)10-6(8)12/h3-4H,1-2H3,(H3,7,9,11)(H3,8,10,12)

InChI Key

QFHMNFAUXJAINK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ureas. Ureas are compounds containing two amine groups joined by a carbonyl (C=O) functional group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic carbonic acids and derivatives

Sub Class

Ureas

Direct Parent

Ureas

Alternative Parents

Substituents

Urea
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302266)

Food

Herb and spice

Spice

Wild celery (FooDB: FOOD00015)

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	-1.2	ALOGPS
logP	-1	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	14.56	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	110.24 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	42.65 m³·mol⁻¹	ChemAxon
Polarizability	17.41 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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
AllCCS	[M+H]+	139.91	32859911
AllCCS	[M+H-H2O]+	136.195	32859911
AllCCS	[M+Na]+	144.361	32859911
AllCCS	[M+NH4]+	143.366	32859911
AllCCS	[M-H]-	136.534	32859911
AllCCS	[M+Na-2H]-	138.333	32859911
AllCCS	[M+HCOO]-	140.368	32859911
DeepCCS	[M+H]+	138.661	30932474
DeepCCS	[M-H]-	136.446	30932474
DeepCCS	[M-2H]-	172.379	30932474
DeepCCS	[M+Na]+	147.335	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isobutylidene,1TMS,isomer #1	CC(C)C(NC(N)=O)NC(=O)N[Si](C)(C)C	2023.2	Semi standard non polar	33892256
Isobutylidene,1TMS,isomer #1	CC(C)C(NC(N)=O)NC(=O)N[Si](C)(C)C	1872.5	Standard non polar	33892256
Isobutylidene,1TMS,isomer #1	CC(C)C(NC(N)=O)NC(=O)N[Si](C)(C)C	3278.0	Standard polar	33892256
Isobutylidene,1TMS,isomer #2	CC(C)C(NC(N)=O)N(C(N)=O)[Si](C)(C)C	1884.9	Semi standard non polar	33892256
Isobutylidene,1TMS,isomer #2	CC(C)C(NC(N)=O)N(C(N)=O)[Si](C)(C)C	1811.6	Standard non polar	33892256
Isobutylidene,1TMS,isomer #2	CC(C)C(NC(N)=O)N(C(N)=O)[Si](C)(C)C	3325.2	Standard polar	33892256
Isobutylidene,2TMS,isomer #1	CC(C)C(NC(=O)N[Si](C)(C)C)NC(=O)N[Si](C)(C)C	2139.1	Semi standard non polar	33892256
Isobutylidene,2TMS,isomer #1	CC(C)C(NC(=O)N[Si](C)(C)C)NC(=O)N[Si](C)(C)C	1878.6	Standard non polar	33892256
Isobutylidene,2TMS,isomer #1	CC(C)C(NC(=O)N[Si](C)(C)C)NC(=O)N[Si](C)(C)C	2878.6	Standard polar	33892256
Isobutylidene,2TMS,isomer #2	CC(C)C(NC(=O)N[Si](C)(C)C)N(C(N)=O)[Si](C)(C)C	1965.6	Semi standard non polar	33892256
Isobutylidene,2TMS,isomer #2	CC(C)C(NC(=O)N[Si](C)(C)C)N(C(N)=O)[Si](C)(C)C	1779.9	Standard non polar	33892256
Isobutylidene,2TMS,isomer #2	CC(C)C(NC(=O)N[Si](C)(C)C)N(C(N)=O)[Si](C)(C)C	2870.3	Standard polar	33892256
Isobutylidene,2TMS,isomer #3	CC(C)C(NC(N)=O)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C	1919.1	Semi standard non polar	33892256
Isobutylidene,2TMS,isomer #3	CC(C)C(NC(N)=O)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C	1864.9	Standard non polar	33892256
Isobutylidene,2TMS,isomer #3	CC(C)C(NC(N)=O)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C	2967.9	Standard polar	33892256
Isobutylidene,2TMS,isomer #4	CC(C)C(NC(N)=O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C	2056.3	Semi standard non polar	33892256
Isobutylidene,2TMS,isomer #4	CC(C)C(NC(N)=O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C	1884.4	Standard non polar	33892256
Isobutylidene,2TMS,isomer #4	CC(C)C(NC(N)=O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C	3076.1	Standard polar	33892256
Isobutylidene,2TMS,isomer #5	CC(C)C(N(C(N)=O)[Si](C)(C)C)N(C(N)=O)[Si](C)(C)C	1851.5	Semi standard non polar	33892256
Isobutylidene,2TMS,isomer #5	CC(C)C(N(C(N)=O)[Si](C)(C)C)N(C(N)=O)[Si](C)(C)C	1749.2	Standard non polar	33892256
Isobutylidene,2TMS,isomer #5	CC(C)C(N(C(N)=O)[Si](C)(C)C)N(C(N)=O)[Si](C)(C)C	3070.3	Standard polar	33892256
Isobutylidene,3TMS,isomer #1	CC(C)C(NC(=O)N[Si](C)(C)C)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C	1996.0	Semi standard non polar	33892256
Isobutylidene,3TMS,isomer #1	CC(C)C(NC(=O)N[Si](C)(C)C)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C	1865.5	Standard non polar	33892256
Isobutylidene,3TMS,isomer #1	CC(C)C(NC(=O)N[Si](C)(C)C)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C	2536.5	Standard polar	33892256
Isobutylidene,3TMS,isomer #2	CC(C)C(NC(=O)N[Si](C)(C)C)NC(=O)N([Si](C)(C)C)[Si](C)(C)C	2090.3	Semi standard non polar	33892256
Isobutylidene,3TMS,isomer #2	CC(C)C(NC(=O)N[Si](C)(C)C)NC(=O)N([Si](C)(C)C)[Si](C)(C)C	1875.6	Standard non polar	33892256
Isobutylidene,3TMS,isomer #2	CC(C)C(NC(=O)N[Si](C)(C)C)NC(=O)N([Si](C)(C)C)[Si](C)(C)C	2624.9	Standard polar	33892256
Isobutylidene,3TMS,isomer #3	CC(C)C(N(C(N)=O)[Si](C)(C)C)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C	1895.4	Semi standard non polar	33892256
Isobutylidene,3TMS,isomer #3	CC(C)C(N(C(N)=O)[Si](C)(C)C)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C	1815.8	Standard non polar	33892256
Isobutylidene,3TMS,isomer #3	CC(C)C(N(C(N)=O)[Si](C)(C)C)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C	2662.9	Standard polar	33892256
Isobutylidene,3TMS,isomer #4	CC(C)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(N)=O)[Si](C)(C)C	1956.1	Semi standard non polar	33892256
Isobutylidene,3TMS,isomer #4	CC(C)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(N)=O)[Si](C)(C)C	1858.6	Standard non polar	33892256
Isobutylidene,3TMS,isomer #4	CC(C)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(N)=O)[Si](C)(C)C	2746.7	Standard polar	33892256
Isobutylidene,3TMS,isomer #5	CC(C)C(NC(N)=O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1965.9	Semi standard non polar	33892256
Isobutylidene,3TMS,isomer #5	CC(C)C(NC(N)=O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1865.2	Standard non polar	33892256
Isobutylidene,3TMS,isomer #5	CC(C)C(NC(N)=O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2769.6	Standard polar	33892256
Isobutylidene,4TMS,isomer #1	CC(C)C(N(C(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C	1961.3	Semi standard non polar	33892256
Isobutylidene,4TMS,isomer #1	CC(C)C(N(C(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C	1927.8	Standard non polar	33892256
Isobutylidene,4TMS,isomer #1	CC(C)C(N(C(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C	2277.7	Standard polar	33892256
Isobutylidene,4TMS,isomer #2	CC(C)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C	2001.9	Semi standard non polar	33892256
Isobutylidene,4TMS,isomer #2	CC(C)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C	1953.8	Standard non polar	33892256
Isobutylidene,4TMS,isomer #2	CC(C)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C	2381.8	Standard polar	33892256
Isobutylidene,4TMS,isomer #3	CC(C)C(NC(=O)N[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2044.9	Semi standard non polar	33892256
Isobutylidene,4TMS,isomer #3	CC(C)C(NC(=O)N[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1910.1	Standard non polar	33892256
Isobutylidene,4TMS,isomer #3	CC(C)C(NC(=O)N[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2316.7	Standard polar	33892256
Isobutylidene,4TMS,isomer #4	CC(C)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)N([Si](C)(C)C)[Si](C)(C)C	2079.3	Semi standard non polar	33892256
Isobutylidene,4TMS,isomer #4	CC(C)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)N([Si](C)(C)C)[Si](C)(C)C	1972.9	Standard non polar	33892256
Isobutylidene,4TMS,isomer #4	CC(C)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)N([Si](C)(C)C)[Si](C)(C)C	2445.8	Standard polar	33892256
Isobutylidene,4TMS,isomer #5	CC(C)C(N(C(N)=O)[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1992.2	Semi standard non polar	33892256
Isobutylidene,4TMS,isomer #5	CC(C)C(N(C(N)=O)[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1917.4	Standard non polar	33892256
Isobutylidene,4TMS,isomer #5	CC(C)C(N(C(N)=O)[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2535.0	Standard polar	33892256
Isobutylidene,5TMS,isomer #1	CC(C)C(N(C(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2054.1	Semi standard non polar	33892256
Isobutylidene,5TMS,isomer #1	CC(C)C(N(C(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2032.9	Standard non polar	33892256
Isobutylidene,5TMS,isomer #1	CC(C)C(N(C(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2091.1	Standard polar	33892256
Isobutylidene,5TMS,isomer #2	CC(C)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2112.5	Semi standard non polar	33892256
Isobutylidene,5TMS,isomer #2	CC(C)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2061.7	Standard non polar	33892256
Isobutylidene,5TMS,isomer #2	CC(C)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2181.0	Standard polar	33892256
Isobutylidene,6TMS,isomer #1	CC(C)C(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2179.4	Semi standard non polar	33892256
Isobutylidene,6TMS,isomer #1	CC(C)C(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2196.5	Standard non polar	33892256
Isobutylidene,6TMS,isomer #1	CC(C)C(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1989.2	Standard polar	33892256
Isobutylidene,1TBDMS,isomer #1	CC(C)C(NC(N)=O)NC(=O)N[Si](C)(C)C(C)(C)C	2242.6	Semi standard non polar	33892256
Isobutylidene,1TBDMS,isomer #1	CC(C)C(NC(N)=O)NC(=O)N[Si](C)(C)C(C)(C)C	2073.7	Standard non polar	33892256
Isobutylidene,1TBDMS,isomer #1	CC(C)C(NC(N)=O)NC(=O)N[Si](C)(C)C(C)(C)C	3242.5	Standard polar	33892256
Isobutylidene,1TBDMS,isomer #2	CC(C)C(NC(N)=O)N(C(N)=O)[Si](C)(C)C(C)(C)C	2122.5	Semi standard non polar	33892256
Isobutylidene,1TBDMS,isomer #2	CC(C)C(NC(N)=O)N(C(N)=O)[Si](C)(C)C(C)(C)C	1969.2	Standard non polar	33892256
Isobutylidene,1TBDMS,isomer #2	CC(C)C(NC(N)=O)N(C(N)=O)[Si](C)(C)C(C)(C)C	3345.0	Standard polar	33892256
Isobutylidene,2TBDMS,isomer #1	CC(C)C(NC(=O)N[Si](C)(C)C(C)(C)C)NC(=O)N[Si](C)(C)C(C)(C)C	2521.3	Semi standard non polar	33892256
Isobutylidene,2TBDMS,isomer #1	CC(C)C(NC(=O)N[Si](C)(C)C(C)(C)C)NC(=O)N[Si](C)(C)C(C)(C)C	2175.9	Standard non polar	33892256
Isobutylidene,2TBDMS,isomer #1	CC(C)C(NC(=O)N[Si](C)(C)C(C)(C)C)NC(=O)N[Si](C)(C)C(C)(C)C	2778.6	Standard polar	33892256
Isobutylidene,2TBDMS,isomer #2	CC(C)C(NC(=O)N[Si](C)(C)C(C)(C)C)N(C(N)=O)[Si](C)(C)C(C)(C)C	2368.7	Semi standard non polar	33892256
Isobutylidene,2TBDMS,isomer #2	CC(C)C(NC(=O)N[Si](C)(C)C(C)(C)C)N(C(N)=O)[Si](C)(C)C(C)(C)C	2127.3	Standard non polar	33892256
Isobutylidene,2TBDMS,isomer #2	CC(C)C(NC(=O)N[Si](C)(C)C(C)(C)C)N(C(N)=O)[Si](C)(C)C(C)(C)C	2889.9	Standard polar	33892256
Isobutylidene,2TBDMS,isomer #3	CC(C)C(NC(N)=O)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2373.8	Semi standard non polar	33892256
Isobutylidene,2TBDMS,isomer #3	CC(C)C(NC(N)=O)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2162.6	Standard non polar	33892256
Isobutylidene,2TBDMS,isomer #3	CC(C)C(NC(N)=O)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2961.2	Standard polar	33892256
Isobutylidene,2TBDMS,isomer #4	CC(C)C(NC(N)=O)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2416.9	Semi standard non polar	33892256
Isobutylidene,2TBDMS,isomer #4	CC(C)C(NC(N)=O)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2232.2	Standard non polar	33892256
Isobutylidene,2TBDMS,isomer #4	CC(C)C(NC(N)=O)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3013.6	Standard polar	33892256
Isobutylidene,2TBDMS,isomer #5	CC(C)C(N(C(N)=O)[Si](C)(C)C(C)(C)C)N(C(N)=O)[Si](C)(C)C(C)(C)C	2289.5	Semi standard non polar	33892256
Isobutylidene,2TBDMS,isomer #5	CC(C)C(N(C(N)=O)[Si](C)(C)C(C)(C)C)N(C(N)=O)[Si](C)(C)C(C)(C)C	2092.4	Standard non polar	33892256
Isobutylidene,2TBDMS,isomer #5	CC(C)C(N(C(N)=O)[Si](C)(C)C(C)(C)C)N(C(N)=O)[Si](C)(C)C(C)(C)C	3114.2	Standard polar	33892256
Isobutylidene,3TBDMS,isomer #1	CC(C)C(NC(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2648.1	Semi standard non polar	33892256
Isobutylidene,3TBDMS,isomer #1	CC(C)C(NC(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2340.5	Standard non polar	33892256
Isobutylidene,3TBDMS,isomer #1	CC(C)C(NC(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2676.0	Standard polar	33892256
Isobutylidene,3TBDMS,isomer #2	CC(C)C(NC(=O)N[Si](C)(C)C(C)(C)C)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2660.0	Semi standard non polar	33892256
Isobutylidene,3TBDMS,isomer #2	CC(C)C(NC(=O)N[Si](C)(C)C(C)(C)C)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2391.1	Standard non polar	33892256
Isobutylidene,3TBDMS,isomer #2	CC(C)C(NC(=O)N[Si](C)(C)C(C)(C)C)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2703.6	Standard polar	33892256
Isobutylidene,3TBDMS,isomer #3	CC(C)C(N(C(N)=O)[Si](C)(C)C(C)(C)C)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2529.1	Semi standard non polar	33892256
Isobutylidene,3TBDMS,isomer #3	CC(C)C(N(C(N)=O)[Si](C)(C)C(C)(C)C)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2321.0	Standard non polar	33892256
Isobutylidene,3TBDMS,isomer #3	CC(C)C(N(C(N)=O)[Si](C)(C)C(C)(C)C)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2845.0	Standard polar	33892256
Isobutylidene,3TBDMS,isomer #4	CC(C)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(N)=O)[Si](C)(C)C(C)(C)C	2584.3	Semi standard non polar	33892256
Isobutylidene,3TBDMS,isomer #4	CC(C)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(N)=O)[Si](C)(C)C(C)(C)C	2379.4	Standard non polar	33892256
Isobutylidene,3TBDMS,isomer #4	CC(C)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(N)=O)[Si](C)(C)C(C)(C)C	2870.6	Standard polar	33892256
Isobutylidene,3TBDMS,isomer #5	CC(C)C(NC(N)=O)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2619.6	Semi standard non polar	33892256
Isobutylidene,3TBDMS,isomer #5	CC(C)C(NC(N)=O)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2401.6	Standard non polar	33892256
Isobutylidene,3TBDMS,isomer #5	CC(C)C(NC(N)=O)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2841.6	Standard polar	33892256
Isobutylidene,4TBDMS,isomer #1	CC(C)C(N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2793.4	Semi standard non polar	33892256
Isobutylidene,4TBDMS,isomer #1	CC(C)C(N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2580.1	Standard non polar	33892256
Isobutylidene,4TBDMS,isomer #1	CC(C)C(N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2635.0	Standard polar	33892256
Isobutylidene,4TBDMS,isomer #2	CC(C)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2835.5	Semi standard non polar	33892256
Isobutylidene,4TBDMS,isomer #2	CC(C)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2614.8	Standard non polar	33892256
Isobutylidene,4TBDMS,isomer #2	CC(C)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2673.0	Standard polar	33892256
Isobutylidene,4TBDMS,isomer #3	CC(C)C(NC(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2860.4	Semi standard non polar	33892256
Isobutylidene,4TBDMS,isomer #3	CC(C)C(NC(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2603.7	Standard non polar	33892256
Isobutylidene,4TBDMS,isomer #3	CC(C)C(NC(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2642.5	Standard polar	33892256
Isobutylidene,4TBDMS,isomer #4	CC(C)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2856.9	Semi standard non polar	33892256
Isobutylidene,4TBDMS,isomer #4	CC(C)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2663.0	Standard non polar	33892256
Isobutylidene,4TBDMS,isomer #4	CC(C)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2677.2	Standard polar	33892256
Isobutylidene,4TBDMS,isomer #5	CC(C)C(N(C(N)=O)[Si](C)(C)C(C)(C)C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2788.6	Semi standard non polar	33892256
Isobutylidene,4TBDMS,isomer #5	CC(C)C(N(C(N)=O)[Si](C)(C)C(C)(C)C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2609.4	Standard non polar	33892256
Isobutylidene,4TBDMS,isomer #5	CC(C)C(N(C(N)=O)[Si](C)(C)C(C)(C)C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2842.8	Standard polar	33892256
Isobutylidene,5TBDMS,isomer #1	CC(C)C(N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3037.8	Semi standard non polar	33892256
Isobutylidene,5TBDMS,isomer #1	CC(C)C(N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2873.1	Standard non polar	33892256
Isobutylidene,5TBDMS,isomer #1	CC(C)C(N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2599.1	Standard polar	33892256
Isobutylidene,5TBDMS,isomer #2	CC(C)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3067.8	Semi standard non polar	33892256
Isobutylidene,5TBDMS,isomer #2	CC(C)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2905.2	Standard non polar	33892256
Isobutylidene,5TBDMS,isomer #2	CC(C)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2608.8	Standard polar	33892256
Isobutylidene,6TBDMS,isomer #1	CC(C)C(N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3314.6	Semi standard non polar	33892256
Isobutylidene,6TBDMS,isomer #1	CC(C)C(N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3187.2	Standard non polar	33892256
Isobutylidene,6TBDMS,isomer #1	CC(C)C(N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2627.2	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutylidene 10V, Positive-QTOF	splash10-003r-1900000000-20f3f0de5d7c2562ad3d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutylidene 20V, Positive-QTOF	splash10-0019-9600000000-e935099103e33d1f3308	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutylidene 40V, Positive-QTOF	splash10-0079-9200000000-5eb5857108b6b361db1e	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutylidene 10V, Negative-QTOF	splash10-001r-7900000000-5a3f155cdb15ec47b44c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutylidene 20V, Negative-QTOF	splash10-0019-9800000000-2f65876e784328dec118	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutylidene 40V, Negative-QTOF	splash10-0006-9100000000-10c329935bfa5e85225e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutylidene 10V, Positive-QTOF	splash10-014i-2900000000-71c24012af019b444361	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutylidene 20V, Positive-QTOF	splash10-00r2-9400000000-0ec7d5dee64aa8844e08	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutylidene 40V, Positive-QTOF	splash10-00dj-9000000000-de7bf0249baf3eb590b8	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutylidene 10V, Negative-QTOF	splash10-00e9-0900000000-7715a72c500385f0d722	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutylidene 20V, Negative-QTOF	splash10-0006-9000000000-3f05cb0114b4bfd1c6e3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutylidene 40V, Negative-QTOF	splash10-0006-9000000000-7804b8fb1596ee856ba6	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB003951

KNApSAcK ID

Not Available

Chemspider ID

21083

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

Not Available

Showing metabocard for Isobutylidene (HMDB0302266)

MOL for HMDB0302266 (Isobutylidene)

3D MOL for HMDB0302266 (Isobutylidene)

3D SDF for HMDB0302266 (Isobutylidene)

3D-SDF for HMDB0302266 (Isobutylidene)

PDB for HMDB0302266 (Isobutylidene)

3D PDB for HMDB0302266 (Isobutylidene)

SMILES for HMDB0302266 (Isobutylidene)

INCHI for HMDB0302266 (Isobutylidene)

Structure for HMDB0302266 (Isobutylidene)

3D Structure for HMDB0302266 (Isobutylidene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra