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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:38 UTC

Update Date

2022-03-07 02:52:32 UTC

HMDB ID

HMDB0030411

Secondary Accession Numbers

HMDB30411

Metabolite Identification

Common Name

(2R,2'S)-Isobuteine

Description

(2R,2'S)-Isobuteine belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on (2R,2'S)-Isobuteine.

Structure

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

  Mrv0541 05061305132D          

 13 12  0  0  0  0            999 V2000
   -0.9355   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030411

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CSCC(N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO4S/c1-4(6(9)10)2-13-3-5(8)7(11)12/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)

> <INCHI_KEY>
QSPWUNSFUXUUDG-UHFFFAOYSA-N

> <FORMULA>
C7H13NO4S

> <MOLECULAR_WEIGHT>
207.247

> <EXACT_MASS>
207.056528599

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.59806022747814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-[(2-carboxy-2-methylethyl)sulfanyl]propanoic acid

> <ALOGPS_LOGP>
-2.49

> <JCHEM_LOGP>
-2.307267739540217

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.3781447094705745

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.078315521558558

> <JCHEM_PKA_STRONGEST_BASIC>
9.14232944076914

> <JCHEM_POLAR_SURFACE_AREA>
100.62000000000002

> <JCHEM_REFRACTIVITY>
48.2823

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-[(2-carboxy-2-methylethyl)sulfanyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.746  -0.357   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.255  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.588  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.922  -2.667   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       3.588  -0.357   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      -4.414  -1.897   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -3.080  -4.207   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.256  -1.897   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.922  -4.207   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0       0.921  -1.897   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    4   13                                                       
CONECT    3    5   13                                                       
CONECT    4    1    2    6                                                  
CONECT    5    3    7    8                                                  
CONECT    6    4    9   10                                                  
CONECT    7    5   11   12                                                  
CONECT    8    5                                                            
CONECT    9    6                                                            
CONECT   10    6                                                            
CONECT   11    7                                                            
CONECT   12    7                                                            
CONECT   13    2    3                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
S-(2-Carboxypropyl)cysteine	HMDB
S-(2-Carboxypropyl)cysteine, (D)-isomer	HMDB
2-Amino-3-[(2-carboxy-2-methylethyl)sulfanyl]propanoate	HMDB
2-Amino-3-[(2-carboxy-2-methylethyl)sulphanyl]propanoate	HMDB
2-Amino-3-[(2-carboxy-2-methylethyl)sulphanyl]propanoic acid	HMDB

Chemical Formula

C₇H₁₃NO₄S

Average Molecular Weight

207.247

Monoisotopic Molecular Weight

207.056528599

IUPAC Name

2-amino-3-[(2-carboxy-2-methylethyl)sulfanyl]propanoic acid

Traditional Name

2-amino-3-[(2-carboxy-2-methylethyl)sulfanyl]propanoic acid

CAS Registry Number

66512-75-2

SMILES

CC(CSCC(N)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C7H13NO4S/c1-4(6(9)10)2-13-3-5(8)7(11)12/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)

InChI Key

QSPWUNSFUXUUDG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cysteine and derivatives

Alternative Parents

Substituents

Cysteine or derivatives
Alpha-amino acid
Dicarboxylic acid or derivatives
Amino acid
Carboxylic acid
Thioether
Sulfenyl compound
Dialkylthioether
Amine
Organic nitrogen compound
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organopnictogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030411)
Cytoplasm (HMDB: HMDB0030411)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030411)

Source

Endogenous

Endogenous (HMDB: HMDB0030411)

Plant

Plant (HMDB: HMDB0030411)

Exogenous

Food

Food (HMDB: HMDB0030411)

Herb and spice

Herb

Welsh onion (FooDB: FOOD00241)

Vegetable

Onion-family vegetable

Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Exogenous (HMDB: HMDB0030411)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	196 - 198 °C	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	12.5 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-2.3	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	2.08	ChemAxon
pKa (Strongest Basic)	9.14	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	100.62 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	48.28 m³·mol⁻¹	ChemAxon
Polarizability	20.6 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]+	145.11	31661259
DarkChem	[M-H]-	138.842	31661259
DeepCCS	[M+H]+	141.658	30932474
DeepCCS	[M-H]-	137.632	30932474
DeepCCS	[M-2H]-	175.201	30932474
DeepCCS	[M+Na]+	150.814	30932474
AllCCS	[M+H]+	144.4	32859911
AllCCS	[M+H-H2O]+	141.0	32859911
AllCCS	[M+NH4]+	147.6	32859911
AllCCS	[M+Na]+	148.5	32859911
AllCCS	[M-H]-	143.6	32859911
AllCCS	[M+Na-2H]-	145.0	32859911
AllCCS	[M+HCOO]-	146.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2R,2'S)-Isobuteine	CC(CSCC(N)C(O)=O)C(O)=O	2855.0	Standard polar	33892256
(2R,2'S)-Isobuteine	CC(CSCC(N)C(O)=O)C(O)=O	1585.7	Standard non polar	33892256
(2R,2'S)-Isobuteine	CC(CSCC(N)C(O)=O)C(O)=O	1967.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2R,2'S)-Isobuteine,1TMS,isomer #1	CC(CSCC(N)C(=O)O[Si](C)(C)C)C(=O)O	1838.5	Semi standard non polar	33892256
(2R,2'S)-Isobuteine,1TMS,isomer #2	CC(CSCC(N)C(=O)O)C(=O)O[Si](C)(C)C	1835.2	Semi standard non polar	33892256
(2R,2'S)-Isobuteine,1TMS,isomer #3	CC(CSCC(N[Si](C)(C)C)C(=O)O)C(=O)O	1894.7	Semi standard non polar	33892256
(2R,2'S)-Isobuteine,2TMS,isomer #1	CC(CSCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1879.1	Semi standard non polar	33892256
(2R,2'S)-Isobuteine,2TMS,isomer #2	CC(CSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	1910.0	Semi standard non polar	33892256
(2R,2'S)-Isobuteine,2TMS,isomer #3	CC(CSCC(N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	1924.4	Semi standard non polar	33892256
(2R,2'S)-Isobuteine,2TMS,isomer #4	CC(CSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2076.6	Semi standard non polar	33892256
(2R,2'S)-Isobuteine,3TMS,isomer #1	CC(CSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1940.8	Semi standard non polar	33892256
(2R,2'S)-Isobuteine,3TMS,isomer #1	CC(CSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1931.0	Standard non polar	33892256
(2R,2'S)-Isobuteine,3TMS,isomer #2	CC(CSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2070.0	Semi standard non polar	33892256
(2R,2'S)-Isobuteine,3TMS,isomer #2	CC(CSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2013.4	Standard non polar	33892256
(2R,2'S)-Isobuteine,3TMS,isomer #3	CC(CSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2081.5	Semi standard non polar	33892256
(2R,2'S)-Isobuteine,3TMS,isomer #3	CC(CSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2021.1	Standard non polar	33892256
(2R,2'S)-Isobuteine,4TMS,isomer #1	CC(CSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2096.2	Semi standard non polar	33892256
(2R,2'S)-Isobuteine,4TMS,isomer #1	CC(CSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2068.2	Standard non polar	33892256
(2R,2'S)-Isobuteine,1TBDMS,isomer #1	CC(CSCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2107.2	Semi standard non polar	33892256
(2R,2'S)-Isobuteine,1TBDMS,isomer #2	CC(CSCC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2103.1	Semi standard non polar	33892256
(2R,2'S)-Isobuteine,1TBDMS,isomer #3	CC(CSCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	2151.1	Semi standard non polar	33892256
(2R,2'S)-Isobuteine,2TBDMS,isomer #1	CC(CSCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2343.7	Semi standard non polar	33892256
(2R,2'S)-Isobuteine,2TBDMS,isomer #2	CC(CSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2385.9	Semi standard non polar	33892256
(2R,2'S)-Isobuteine,2TBDMS,isomer #3	CC(CSCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2393.6	Semi standard non polar	33892256
(2R,2'S)-Isobuteine,2TBDMS,isomer #4	CC(CSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2501.2	Semi standard non polar	33892256
(2R,2'S)-Isobuteine,3TBDMS,isomer #1	CC(CSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2612.7	Semi standard non polar	33892256
(2R,2'S)-Isobuteine,3TBDMS,isomer #1	CC(CSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2538.2	Standard non polar	33892256
(2R,2'S)-Isobuteine,3TBDMS,isomer #2	CC(CSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2759.8	Semi standard non polar	33892256
(2R,2'S)-Isobuteine,3TBDMS,isomer #2	CC(CSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2611.1	Standard non polar	33892256
(2R,2'S)-Isobuteine,3TBDMS,isomer #3	CC(CSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2758.7	Semi standard non polar	33892256
(2R,2'S)-Isobuteine,3TBDMS,isomer #3	CC(CSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2613.6	Standard non polar	33892256
(2R,2'S)-Isobuteine,4TBDMS,isomer #1	CC(CSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2974.8	Semi standard non polar	33892256
(2R,2'S)-Isobuteine,4TBDMS,isomer #1	CC(CSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2815.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,2'S)-Isobuteine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01vx-9400000000-8a8a2eaf38f8addb0586	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,2'S)-Isobuteine GC-MS (2 TMS) - 70eV, Positive	splash10-006x-9212000000-28650ad5f3a136d2ba6a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,2'S)-Isobuteine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,2'S)-Isobuteine 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 - (2R,2'S)-Isobuteine 10V, Positive-QTOF	splash10-06rl-6920000000-467a5d7ad69ac4c5e3b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,2'S)-Isobuteine 20V, Positive-QTOF	splash10-00du-9800000000-84418ae3835adf0e1bcb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,2'S)-Isobuteine 40V, Positive-QTOF	splash10-0076-9100000000-6f05adfb74349f5f4b38	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,2'S)-Isobuteine 10V, Negative-QTOF	splash10-05g0-3930000000-988d57c96e2ceeaff748	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,2'S)-Isobuteine 20V, Negative-QTOF	splash10-00y0-7900000000-899ea16a4ed1d77d4be2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,2'S)-Isobuteine 40V, Negative-QTOF	splash10-000i-9200000000-0a9991dfb43ebd942806	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,2'S)-Isobuteine 10V, Positive-QTOF	splash10-00di-0910000000-c4b5548724a676c0fbe1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,2'S)-Isobuteine 20V, Positive-QTOF	splash10-00di-9700000000-0f48eb5017165c0ec77b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,2'S)-Isobuteine 40V, Positive-QTOF	splash10-00di-9000000000-5d3fea24933f35dd03ea	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,2'S)-Isobuteine 10V, Negative-QTOF	splash10-00ei-9700000000-85cd1359d8a7e43fd731	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,2'S)-Isobuteine 20V, Negative-QTOF	splash10-001i-9300000000-2f790882879516d6026a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,2'S)-Isobuteine 40V, Negative-QTOF	splash10-004i-9000000000-821e87a136f838fd7fd6	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002273

KNApSAcK ID

Not Available

Chemspider ID

13664198

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14889929

PDB ID

Not Available

ChEBI ID

172450

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

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

Showing metabocard for (2R,2'S)-Isobuteine (HMDB0030411)

MOL for HMDB0030411 ((2R,2'S)-Isobuteine)

3D MOL for HMDB0030411 ((2R,2'S)-Isobuteine)

3D SDF for HMDB0030411 ((2R,2'S)-Isobuteine)

3D-SDF for HMDB0030411 ((2R,2'S)-Isobuteine)

PDB for HMDB0030411 ((2R,2'S)-Isobuteine)

3D PDB for HMDB0030411 ((2R,2'S)-Isobuteine)

SMILES for HMDB0030411 ((2R,2'S)-Isobuteine)

INCHI for HMDB0030411 ((2R,2'S)-Isobuteine)

Structure for HMDB0030411 ((2R,2'S)-Isobuteine)

3D Structure for HMDB0030411 ((2R,2'S)-Isobuteine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra