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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-10-30 10:32:48 UTC

Update Date

2023-02-21 17:29:08 UTC

HMDB ID

HMDB0059607

Secondary Accession Numbers

HMDB59607

Metabolite Identification

Common Name

apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)]

Description

apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)] belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group). apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)] is a very strong basic compound (based on its pKa). Outside of the human body, apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)] is found, on average, in the highest concentration within corns. apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)] has also been detected, but not quantified in, barley and spinachs. This could make apo-[3-methylcrotonoyl-coa:carbon-dioxide ligase (ADP-forming)] a potential biomarker for the consumption of these foods. Apo- is part of the Biotin metabolism pathway.

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       9.597  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.264  -4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930  -4.001   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       5.596  -4.771   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      10.931  -4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.265  -4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.265  -2.461   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.598  -1.691   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      10.931  -1.691   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      13.598  -4.771   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      14.932  -4.001   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.266  -4.771   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    1    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0059607
HETATM    1  N1  UNL     1       3.742  -0.489  -0.027  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.697  -0.979   0.863  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.452  -0.138   0.681  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.925  -0.182  -0.713  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.301   0.677  -0.822  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.439   0.267   0.068  1.00  0.00           C  
HETATM    7  N2  UNL     1      -1.907  -1.054  -0.180  1.00  0.00           N  
HETATM    8  C6  UNL     1      -1.983  -1.988   0.879  1.00  0.00           C  
HETATM    9  O1  UNL     1      -1.658  -1.735   2.068  1.00  0.00           O  
HETATM   10  C7  UNL     1      -2.537   1.236  -0.177  1.00  0.00           C  
HETATM   11  N3  UNL     1      -2.307   2.614   0.005  1.00  0.00           N  
HETATM   12  O2  UNL     1      -3.650   0.827  -0.541  1.00  0.00           O  
HETATM   13  H1  UNL     1       3.725  -0.938  -0.954  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.744   0.543  -0.034  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.520  -2.050   0.744  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.063  -0.791   1.897  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.758   0.920   0.892  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.670  -0.464   1.380  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.690  -1.245  -0.991  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.666   0.188  -1.465  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.085   1.743  -0.593  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.684   0.700  -1.886  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.146   0.370   1.146  1.00  0.00           H  
HETATM   24  H12 UNL     1      -2.194  -1.343  -1.129  1.00  0.00           H  
HETATM   25  H13 UNL     1      -2.338  -3.010   0.714  1.00  0.00           H  
HETATM   26  H14 UNL     1      -1.628   2.964   0.723  1.00  0.00           H  
HETATM   27  H15 UNL     1      -2.793   3.357  -0.557  1.00  0.00           H  
CONECT    1    2   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   10   23
CONECT    7    8   24
CONECT    8    9    9   25
CONECT   10   11   12   12
CONECT   11   26   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S)-6-Amino-2-[(hydroxymethylidene)amino]hexanimidate	Generator

Chemical Formula

C₇H₁₅N₃O₂

Average Molecular Weight

173.2129

Monoisotopic Molecular Weight

173.116426739

IUPAC Name

(2S)-6-amino-2-formamidohexanamide

Traditional Name

(2S)-6-amino-2-formamidohexanamide

CAS Registry Number

Not Available

SMILES

NCCCC[C@H](NC=O)C(N)=O

InChI Identifier

InChI=1S/C7H15N3O2/c8-4-2-1-3-6(7(9)12)10-5-11/h5-6H,1-4,8H2,(H2,9,12)(H,10,11)/t6-/m0/s1

InChI Key

DKPYGQKMNSGPGT-LURJTMIESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboximidic acids and derivatives

Sub Class

Carboximidic acids

Direct Parent

Carboximidic acids

Alternative Parents

Substituents

Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Solid

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
Water Solubility	1.45 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-1.7	ChemAxon
logS	-0.99	ALOGPS
pKa (Strongest Acidic)	13.31	ChemAxon
pKa (Strongest Basic)	10.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	98.21 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	44.58 m³·mol⁻¹	ChemAxon
Polarizability	18.29 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
DarkChem	[M+H]+	140.363	31661259
DarkChem	[M-H]-	138.069	31661259
DeepCCS	[M+H]+	143.792	30932474
DeepCCS	[M-H]-	140.746	30932474
DeepCCS	[M-2H]-	177.661	30932474
DeepCCS	[M+Na]+	152.824	30932474
AllCCS	[M+H]+	138.1	32859911
AllCCS	[M+H-H2O]+	134.3	32859911
AllCCS	[M+NH4]+	141.6	32859911
AllCCS	[M+Na]+	142.6	32859911
AllCCS	[M-H]-	135.3	32859911
AllCCS	[M+Na-2H]-	136.8	32859911
AllCCS	[M+HCOO]-	138.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)]	NCCCC[C@H](NC=O)C(N)=O	2465.3	Standard polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)]	NCCCC[C@H](NC=O)C(N)=O	1695.5	Standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)]	NCCCC[C@H](NC=O)C(N)=O	1826.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],1TMS,isomer #1	C[Si](C)(C)NCCCC[C@H](NC=O)C(N)=O	1896.9	Semi standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],1TMS,isomer #1	C[Si](C)(C)NCCCC[C@H](NC=O)C(N)=O	1871.6	Standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],1TMS,isomer #2	C[Si](C)(C)NC(=O)[C@H](CCCCN)NC=O	1803.0	Semi standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],1TMS,isomer #2	C[Si](C)(C)NC(=O)[C@H](CCCCN)NC=O	1893.6	Standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],1TMS,isomer #3	C[Si](C)(C)N(C=O)[C@@H](CCCCN)C(N)=O	1791.2	Semi standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],1TMS,isomer #3	C[Si](C)(C)N(C=O)[C@@H](CCCCN)C(N)=O	1792.4	Standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],2TMS,isomer #1	C[Si](C)(C)NCCCC[C@H](NC=O)C(=O)N[Si](C)(C)C	1945.4	Semi standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],2TMS,isomer #1	C[Si](C)(C)NCCCC[C@H](NC=O)C(=O)N[Si](C)(C)C	2023.0	Standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],2TMS,isomer #2	C[Si](C)(C)N(CCCC[C@H](NC=O)C(N)=O)[Si](C)(C)C	2114.4	Semi standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],2TMS,isomer #2	C[Si](C)(C)N(CCCC[C@H](NC=O)C(N)=O)[Si](C)(C)C	2036.8	Standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],2TMS,isomer #3	C[Si](C)(C)NCCCC[C@@H](C(N)=O)N(C=O)[Si](C)(C)C	1934.2	Semi standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],2TMS,isomer #3	C[Si](C)(C)NCCCC[C@@H](C(N)=O)N(C=O)[Si](C)(C)C	1993.9	Standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],2TMS,isomer #4	C[Si](C)(C)N(C(=O)[C@H](CCCCN)NC=O)[Si](C)(C)C	1884.5	Semi standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],2TMS,isomer #4	C[Si](C)(C)N(C(=O)[C@H](CCCCN)NC=O)[Si](C)(C)C	2007.5	Standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],2TMS,isomer #5	C[Si](C)(C)NC(=O)[C@H](CCCCN)N(C=O)[Si](C)(C)C	1845.2	Semi standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],2TMS,isomer #5	C[Si](C)(C)NC(=O)[C@H](CCCCN)N(C=O)[Si](C)(C)C	1967.3	Standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],3TMS,isomer #1	C[Si](C)(C)NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)NC=O	2112.2	Semi standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],3TMS,isomer #1	C[Si](C)(C)NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)NC=O	2103.6	Standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],3TMS,isomer #2	C[Si](C)(C)NCCCC[C@@H](C(=O)N[Si](C)(C)C)N(C=O)[Si](C)(C)C	1947.8	Semi standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],3TMS,isomer #2	C[Si](C)(C)NCCCC[C@@H](C(=O)N[Si](C)(C)C)N(C=O)[Si](C)(C)C	2106.3	Standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],3TMS,isomer #3	C[Si](C)(C)NCCCC[C@H](NC=O)C(=O)N([Si](C)(C)C)[Si](C)(C)C	2033.9	Semi standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],3TMS,isomer #3	C[Si](C)(C)NCCCC[C@H](NC=O)C(=O)N([Si](C)(C)C)[Si](C)(C)C	2121.2	Standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],3TMS,isomer #4	C[Si](C)(C)N(C=O)[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(N)=O	2083.7	Semi standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],3TMS,isomer #4	C[Si](C)(C)N(C=O)[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(N)=O	2134.0	Standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],3TMS,isomer #5	C[Si](C)(C)N(C=O)[C@@H](CCCCN)C(=O)N([Si](C)(C)C)[Si](C)(C)C	1913.2	Semi standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],3TMS,isomer #5	C[Si](C)(C)N(C=O)[C@@H](CCCCN)C(=O)N([Si](C)(C)C)[Si](C)(C)C	2075.2	Standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],4TMS,isomer #1	C[Si](C)(C)N(CCCC[C@H](NC=O)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2210.8	Semi standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],4TMS,isomer #1	C[Si](C)(C)N(CCCC[C@H](NC=O)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2203.0	Standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],4TMS,isomer #2	C[Si](C)(C)NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C=O)[Si](C)(C)C	2123.7	Semi standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],4TMS,isomer #2	C[Si](C)(C)NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C=O)[Si](C)(C)C	2198.7	Standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],4TMS,isomer #3	C[Si](C)(C)NCCCC[C@@H](C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C=O)[Si](C)(C)C	2017.5	Semi standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],4TMS,isomer #3	C[Si](C)(C)NCCCC[C@@H](C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C=O)[Si](C)(C)C	2196.7	Standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],5TMS,isomer #1	C[Si](C)(C)N(C=O)[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C	2221.5	Semi standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],5TMS,isomer #1	C[Si](C)(C)N(C=O)[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C	2294.0	Standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC=O)C(N)=O	2130.4	Semi standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC=O)C(N)=O	2103.9	Standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)[C@H](CCCCN)NC=O	2045.5	Semi standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)[C@H](CCCCN)NC=O	2110.5	Standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C=O)[C@@H](CCCCN)C(N)=O	2033.7	Semi standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C=O)[C@@H](CCCCN)C(N)=O	1993.3	Standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC=O)C(=O)N[Si](C)(C)C(C)(C)C	2400.1	Semi standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC=O)C(=O)N[Si](C)(C)C(C)(C)C	2377.9	Standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCC[C@H](NC=O)C(N)=O)[Si](C)(C)C(C)(C)C	2555.3	Semi standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCC[C@H](NC=O)C(N)=O)[Si](C)(C)C(C)(C)C	2387.8	Standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(N)=O)N(C=O)[Si](C)(C)C(C)(C)C	2407.4	Semi standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(N)=O)N(C=O)[Si](C)(C)C(C)(C)C	2377.2	Standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CCCCN)NC=O)[Si](C)(C)C(C)(C)C	2329.2	Semi standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CCCCN)NC=O)[Si](C)(C)C(C)(C)C	2385.0	Standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)[C@H](CCCCN)N(C=O)[Si](C)(C)C(C)(C)C	2294.1	Semi standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)[C@H](CCCCN)N(C=O)[Si](C)(C)C(C)(C)C	2350.7	Standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC=O	2755.0	Semi standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC=O	2630.4	Standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N[Si](C)(C)C(C)(C)C)N(C=O)[Si](C)(C)C(C)(C)C	2628.8	Semi standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N[Si](C)(C)C(C)(C)C)N(C=O)[Si](C)(C)C(C)(C)C	2625.2	Standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC=O)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2700.9	Semi standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC=O)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2635.9	Standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C=O)[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N)=O	2733.1	Semi standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C=O)[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N)=O	2683.1	Standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C=O)[C@@H](CCCCN)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2566.4	Semi standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C=O)[C@@H](CCCCN)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2623.9	Standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCC[C@H](NC=O)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3038.9	Semi standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCC[C@H](NC=O)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2894.5	Standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C=O)[Si](C)(C)C(C)(C)C	2965.3	Semi standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C=O)[Si](C)(C)C(C)(C)C	2884.2	Standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C=O)[Si](C)(C)C(C)(C)C	2902.6	Semi standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C=O)[Si](C)(C)C(C)(C)C	2882.0	Standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C=O)[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3226.1	Semi standard non polar	33892256
apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)],5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C=O)[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3138.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)] GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fai-9400000000-c010a9365c5cd2c0583b	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)] 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 - apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)] 10V, Positive-QTOF	splash10-05bf-0900000000-4726182e8fbb721988ac	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)] 20V, Positive-QTOF	splash10-06vl-2900000000-a15ef8c16102ac14bfe5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)] 40V, Positive-QTOF	splash10-054k-9500000000-33d98c5104a30f3f8c3c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)] 10V, Negative-QTOF	splash10-00fr-4900000000-e03243ce6ef23de58298	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)] 20V, Negative-QTOF	splash10-002f-4900000000-1fd86a900ef06216dd4b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)] 40V, Negative-QTOF	splash10-0006-9100000000-461bf078025d7a5779cd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)] 10V, Negative-QTOF	splash10-00di-0900000000-ad91cabdb1aa79c38381	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)] 20V, Negative-QTOF	splash10-0006-9600000000-522aeb2454e2c2f195e1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)] 40V, Negative-QTOF	splash10-0006-9000000000-ce87e2fbbebd342b3328	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)] 10V, Positive-QTOF	splash10-05i1-0900000000-309d70eca2011eca04a5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)] 20V, Positive-QTOF	splash10-01u0-7900000000-5b74dbc80d2abf679aa5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)] 40V, Positive-QTOF	splash10-0a59-9200000000-3fea4c643cb9a7ccb5ab	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

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

FDB005763

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25244460

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 apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)] (HMDB0059607)

MOL for HMDB0059607 (apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)])

3D MOL for HMDB0059607 (apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)])

3D SDF for HMDB0059607 (apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)])

3D-SDF for HMDB0059607 (apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)])

PDB for HMDB0059607 (apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)])

3D PDB for HMDB0059607 (apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)])

SMILES for HMDB0059607 (apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)])

INCHI for HMDB0059607 (apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)])

Structure for HMDB0059607 (apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)])

3D Structure for HMDB0059607 (apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra