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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:41:35 UTC

Update Date

2023-02-21 17:20:02 UTC

HMDB ID

HMDB0031200

Secondary Accession Numbers

HMDB31200

Metabolite Identification

Common Name

2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid

Description

2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid, also known as 2-acrylamido-2-methylpropanesulfonate or N-(2-methyl-1-sulfopropan-2-yl)prop-2-enimidate, belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom). Based on a literature review very few articles have been published on 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid.

Structure

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


  Mrv0541 02241217302D          

 13 12  0  0  0  0            999 V2000
   -2.5012    0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -0.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.4672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550   -0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696   -0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    0.0550    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -0.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1988    0.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743   -0.6596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031200

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(CS(O)(=O)=O)NC(=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO4S/c1-4-6(9)8-7(2,3)5-13(10,11)12/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12)

> <INCHI_KEY>
XHZPRMZZQOIPDS-UHFFFAOYSA-N

> <FORMULA>
C7H13NO4S

> <MOLECULAR_WEIGHT>
207.247

> <EXACT_MASS>
207.056528599

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.638410722942286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-2-(prop-2-enamido)propane-1-sulfonic acid

> <ALOGPS_LOGP>
-1.37

> <JCHEM_LOGP>
-2.8012034157376093

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.07104704644103

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8647984578980372

> <JCHEM_PKA_STRONGEST_BASIC>
1.597957114126582

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
47.7536

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-2-(prop-2-enamido)propane-1-sulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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      -4.669   0.103   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.335   0.872   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.001   0.103   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.001  -1.437   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      -0.667   0.872   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.667   0.103   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.103  -1.231   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.437  -1.231   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.001   0.872   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0       3.335   0.103   0.000  0.00  0.00           S+0
HETATM   11  O   UNK     0       4.669  -0.667   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.104   1.437   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.565  -1.231   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0031200
HETATM    1  C1  UNL     1       3.101   1.796   0.345  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.162   0.649  -0.269  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.019  -0.219  -0.405  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.182  -1.322  -1.024  1.00  0.00           O  
HETATM    5  N1  UNL     1       0.769   0.138   0.126  1.00  0.00           N  
HETATM    6  C4  UNL     1      -0.356  -0.730  -0.016  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.683  -0.984  -1.474  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.023  -2.092   0.572  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.578  -0.274   0.727  1.00  0.00           C  
HETATM   10  S1  UNL     1      -2.178   1.296   0.234  1.00  0.00           S  
HETATM   11  O2  UNL     1      -1.221   2.408   0.407  1.00  0.00           O  
HETATM   12  O3  UNL     1      -2.669   1.248  -1.197  1.00  0.00           O  
HETATM   13  O4  UNL     1      -3.550   1.629   1.180  1.00  0.00           O  
HETATM   14  H1  UNL     1       2.227   2.208   0.801  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.016   2.405   0.410  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.116   0.322  -0.702  1.00  0.00           H  
HETATM   17  H4  UNL     1       0.650   1.031   0.624  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.795  -1.115  -1.568  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.195  -1.874  -1.880  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.378  -0.098  -2.074  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.862  -2.564   1.024  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.757  -1.911   1.392  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.519  -2.731  -0.182  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.466  -0.325   1.823  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.389  -1.022   0.484  1.00  0.00           H  
HETATM   26  H13 UNL     1      -4.222   2.131   0.643  1.00  0.00           H  
CONECT    1    2    2   14   15
CONECT    2    3   16
CONECT    3    4    4    5
CONECT    5    6   17
CONECT    6    7    8    9
CONECT    7   18   19   20
CONECT    8   21   22   23
CONECT    9   10   24   25
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   26
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonate	Generator
2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulphonate	Generator
2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulphonic acid	Generator
2-(Acryloylamino)-2-methylpropane-1-sulfonic acid	HMDB
2-Acrylamido-2-methyl-1-propanesulfonic acid	HMDB
2-Acrylamido-2-methyl-1-propanesulfonic acid, 8ci	HMDB
2-Acrylamido-2-methylpropanesulfonate	HMDB
2-Acrylamido-2-methylpropanesulfonic acid	HMDB
2-Acrylamido-2-methylpropanesulfonic acid (amps)	HMDB
2-Acrylamido-2-methylpropanesulphonic acid	HMDB
5165-97-9 (mono-Hydrochloride salt)	HMDB
Poly(2-acrylamido-2-methyl-1-propanesulfonic acid)	HMDB
Polyacrylamidomethylpropane sulfonic acid	HMDB
N-(2-Methyl-1-sulfopropan-2-yl)prop-2-enimidate	HMDB
N-(2-Methyl-1-sulphopropan-2-yl)prop-2-enimidate	HMDB
N-(2-Methyl-1-sulphopropan-2-yl)prop-2-enimidic acid	HMDB
2-Acrylamido-2-methylpropanesulfonate, monosodium salt	HMDB
2-AMPS	HMDB
2-Acrylamido-2-methylpropanesulfonate, potassium salt	HMDB
2-Acrylamide 2-methylpropanesulfonate	HMDB
AMPS sulfonate CPD	HMDB

Chemical Formula

C₇H₁₃NO₄S

Average Molecular Weight

207.247

Monoisotopic Molecular Weight

207.056528599

IUPAC Name

2-methyl-2-(prop-2-enamido)propane-1-sulfonic acid

Traditional Name

2-methyl-2-(prop-2-enamido)propane-1-sulfonic acid

CAS Registry Number

15214-89-8

SMILES

CC(C)(CS(O)(=O)=O)NC(=O)C=C

InChI Identifier

InChI=1S/C7H13NO4S/c1-4-6(9)8-7(2,3)5-13(10,11)12/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12)

InChI Key

XHZPRMZZQOIPDS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfonic acids and derivatives

Sub Class

Organosulfonic acids and derivatives

Direct Parent

Organosulfonic acids

Alternative Parents

Substituents

Acrylic acid or derivatives
Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen 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: HMDB0031200)
Cytoplasm (HMDB: HMDB0031200)

Source

Endogenous

Endogenous (HMDB: HMDB0031200)

Exogenous

Food

Food (HMDB: HMDB0031200)

Exogenous (HMDB: HMDB0031200)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	185.5 - 186 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1000000 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.07 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-2.8	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	-0.86	ChemAxon
pKa (Strongest Basic)	1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.47 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	47.75 m³·mol⁻¹	ChemAxon
Polarizability	19.64 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]+	146.083	31661259
DarkChem	[M-H]-	143.517	31661259
DeepCCS	[M+H]+	142.305	30932474
DeepCCS	[M-H]-	139.947	30932474
DeepCCS	[M-2H]-	174.838	30932474
DeepCCS	[M+Na]+	149.671	30932474
AllCCS	[M+H]+	146.2	32859911
AllCCS	[M+H-H2O]+	142.7	32859911
AllCCS	[M+NH4]+	149.5	32859911
AllCCS	[M+Na]+	150.5	32859911
AllCCS	[M-H]-	141.7	32859911
AllCCS	[M+Na-2H]-	143.2	32859911
AllCCS	[M+HCOO]-	145.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.3 minutes	32390414
Predicted by Siyang on May 30, 2022	9.7484 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.71 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	59.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1476.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	270.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	91.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	63.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	247.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	346.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	229.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	712.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	206.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	979.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	202.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	202.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	398.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	236.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	76.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid	CC(C)(CS(O)(=O)=O)NC(=O)C=C	2753.8	Standard polar	33892256
2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid	CC(C)(CS(O)(=O)=O)NC(=O)C=C	1445.5	Standard non polar	33892256
2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid	CC(C)(CS(O)(=O)=O)NC(=O)C=C	1698.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid,1TMS,isomer #1	C=CC(=O)NC(C)(C)CS(=O)(=O)O[Si](C)(C)C	1738.6	Semi standard non polar	33892256
2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid,1TMS,isomer #1	C=CC(=O)NC(C)(C)CS(=O)(=O)O[Si](C)(C)C	1691.3	Standard non polar	33892256
2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid,1TMS,isomer #2	C=CC(=O)N(C(C)(C)CS(=O)(=O)O)[Si](C)(C)C	1738.9	Semi standard non polar	33892256
2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid,1TMS,isomer #2	C=CC(=O)N(C(C)(C)CS(=O)(=O)O)[Si](C)(C)C	1753.9	Standard non polar	33892256
2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid,2TMS,isomer #1	C=CC(=O)N(C(C)(C)CS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C	1782.3	Semi standard non polar	33892256
2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid,2TMS,isomer #1	C=CC(=O)N(C(C)(C)CS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C	1906.5	Standard non polar	33892256
2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid,1TBDMS,isomer #1	C=CC(=O)NC(C)(C)CS(=O)(=O)O[Si](C)(C)C(C)(C)C	1981.8	Semi standard non polar	33892256
2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid,1TBDMS,isomer #1	C=CC(=O)NC(C)(C)CS(=O)(=O)O[Si](C)(C)C(C)(C)C	1982.8	Standard non polar	33892256
2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid,1TBDMS,isomer #2	C=CC(=O)N(C(C)(C)CS(=O)(=O)O)[Si](C)(C)C(C)(C)C	2001.3	Semi standard non polar	33892256
2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid,1TBDMS,isomer #2	C=CC(=O)N(C(C)(C)CS(=O)(=O)O)[Si](C)(C)C(C)(C)C	2043.1	Standard non polar	33892256
2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid,2TBDMS,isomer #1	C=CC(=O)N(C(C)(C)CS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2267.1	Semi standard non polar	33892256
2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid,2TBDMS,isomer #1	C=CC(=O)N(C(C)(C)CS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2467.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fr-9500000000-4bc5bdad21df52d7f870	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 45V, Negative-QTOF	splash10-000i-4930000000-9fa05ce1e9994591216b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 60V, Negative-QTOF	splash10-004r-9500000000-5504178964285feb1e54	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 30V, Negative-QTOF	splash10-0a4i-0390000000-30305fe15f44b20198ce	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 15V, Negative-QTOF	splash10-0a4i-0190000000-25659621e989b8be213c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 75V, Negative-QTOF	splash10-004i-9100000000-9737965e88252fcf2c3b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 90V, Negative-QTOF	splash10-004i-9000000000-864bb0e59fc058ac06a8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 60V, Positive-QTOF	splash10-004r-9500000000-5dd516fff9f9d570c173	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 10V, Positive-QTOF	splash10-0a4i-1970000000-13929274d35ea726e32b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 20V, Positive-QTOF	splash10-004i-3900000000-b3495b5d87f3878209db	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 40V, Positive-QTOF	splash10-08fr-9700000000-a101cdf29ceca6594bca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 10V, Negative-QTOF	splash10-0a4i-2390000000-35c50151ffa320891cc3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 20V, Negative-QTOF	splash10-053r-9720000000-abaaf2fbcd311afde607	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 40V, Negative-QTOF	splash10-0f89-9800000000-2971cd82f3e26e6ff16b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 10V, Positive-QTOF	splash10-0bt9-2940000000-518629f91ec3740f9bb7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 20V, Positive-QTOF	splash10-0kmi-9200000000-128c93359ea225a219ff	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 40V, Positive-QTOF	splash10-0k96-9000000000-71e673b0b3956ea3f1a9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 10V, Negative-QTOF	splash10-0zfr-0980000000-88c446e2fb1f8e7a7976	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 20V, Negative-QTOF	splash10-00ec-9100000000-36c387815bccd0c95fe0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid 40V, Negative-QTOF	splash10-000x-9200000000-ad2f7facab9493708c7d	2021-09-25	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

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX 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

FDB003221

KNApSAcK ID

Not Available

Chemspider ID

58836

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

65360

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1169581

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 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid (HMDB0031200)

MOL for HMDB0031200 (2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid)

3D MOL for HMDB0031200 (2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid)

3D SDF for HMDB0031200 (2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid)

3D-SDF for HMDB0031200 (2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid)

PDB for HMDB0031200 (2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid)

3D PDB for HMDB0031200 (2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid)

SMILES for HMDB0031200 (2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid)

INCHI for HMDB0031200 (2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid)

Structure for HMDB0031200 (2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid)

3D Structure for HMDB0031200 (2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra