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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:52:00 UTC

HMDB ID

HMDB0015492

Secondary Accession Numbers

HMDB15492

Metabolite Identification

Common Name

Stepronin

Description

Stepronin, also known as broncoplus or prostenoglycine, belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review a significant number of articles have been published on Stepronin.

Structure

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

1423
  Mrv0541 02231215292D          

 17 17  0  0  1  0            999 V2000
    3.9410    0.7486    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174    1.3256    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2841   -0.8653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826    2.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8095   -2.4371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2510   -1.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6818   -0.5682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7257    0.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8972   -0.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3387    1.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533   -1.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695    1.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    1.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299    2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6379   -1.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  2  0  0  0  0
  4 12  2  0  0  0  0
  5 15  1  0  0  0  0
  6 15  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015492

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(SC(=O)C1=CC=CS1)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO4S2/c1-6(9(14)11-5-8(12)13)17-10(15)7-3-2-4-16-7/h2-4,6H,5H2,1H3,(H,11,14)(H,12,13)

> <INCHI_KEY>
JNYSEDHQJCOWQU-UHFFFAOYSA-N

> <FORMULA>
C10H11NO4S2

> <MOLECULAR_WEIGHT>
273.329

> <EXACT_MASS>
273.012949225

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.97994124864202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(thiophene-2-carbonylsulfanyl)propanamido]acetic acid

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
1.274364078

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.635522438272407

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5625301696581406

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6328873773207855

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
64.7985

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
stepronin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1423                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0       7.357   1.397   0.000  0.00  0.00           S+0
HETATM    2  S   UNK     0       4.326   2.474   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0       7.997  -1.615   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.181   3.934   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      12.711  -4.549   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      13.535  -2.012   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      10.606  -1.061   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       8.821   0.922   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.141  -0.585   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.966   1.952   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.926  -2.567   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.036   2.904   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.572   3.380   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.096   4.844   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.391  -3.043   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.556   4.844   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.080   3.380   0.000  0.00  0.00           C+0
CONECT    1    8   12                                                       
CONECT    2   13   17                                                       
CONECT    3    9                                                            
CONECT    4   12                                                            
CONECT    5   15                                                            
CONECT    6   15                                                            
CONECT    7    9   11                                                       
CONECT    8    1    9   10                                                  
CONECT    9    3    7    8                                                  
CONECT   10    8                                                            
CONECT   11    7   15                                                       
CONECT   12    1    4   13                                                  
CONECT   13    2   12   14                                                  
CONECT   14   13   16                                                       
CONECT   15    5    6   11                                                  
CONECT   16   14   17                                                       
CONECT   17    2   16                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0015492
HETATM    1  C1  UNL     1       0.271   1.294  -0.892  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.209  -0.014  -0.304  1.00  0.00           C  
HETATM    3  S1  UNL     1       0.359  -0.285   1.363  1.00  0.00           S  
HETATM    4  C3  UNL     1       2.069  -0.562   1.567  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.530  -0.662   2.734  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.023  -0.686   0.439  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.374  -0.886   0.511  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.043  -0.979  -0.653  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.320  -0.866  -1.806  1.00  0.00           C  
HETATM   10  S2  UNL     1       2.731  -0.634  -1.239  1.00  0.00           S  
HETATM   11  C8  UNL     1      -1.682  -0.029  -0.431  1.00  0.00           C  
HETATM   12  O2  UNL     1      -2.224  -0.945  -1.096  1.00  0.00           O  
HETATM   13  N1  UNL     1      -2.502   0.961   0.175  1.00  0.00           N  
HETATM   14  C9  UNL     1      -3.926   0.946   0.052  1.00  0.00           C  
HETATM   15  C10 UNL     1      -4.465  -0.323   0.620  1.00  0.00           C  
HETATM   16  O3  UNL     1      -3.758  -1.217   1.118  1.00  0.00           O  
HETATM   17  O4  UNL     1      -5.855  -0.544   0.603  1.00  0.00           O  
HETATM   18  H1  UNL     1       0.454   1.140  -1.964  1.00  0.00           H  
HETATM   19  H2  UNL     1      -0.550   2.059  -0.737  1.00  0.00           H  
HETATM   20  H3  UNL     1       1.114   1.681  -0.314  1.00  0.00           H  
HETATM   21  H4  UNL     1       0.211  -0.839  -0.935  1.00  0.00           H  
HETATM   22  H5  UNL     1       4.873  -0.965   1.505  1.00  0.00           H  
HETATM   23  H6  UNL     1       6.143  -1.142  -0.711  1.00  0.00           H  
HETATM   24  H7  UNL     1       4.712  -0.919  -2.843  1.00  0.00           H  
HETATM   25  H8  UNL     1      -2.034   1.703   0.717  1.00  0.00           H  
HETATM   26  H9  UNL     1      -4.273   0.971  -1.023  1.00  0.00           H  
HETATM   27  H10 UNL     1      -4.371   1.794   0.602  1.00  0.00           H  
HETATM   28  H11 UNL     1      -6.380  -0.051   1.319  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   11   21
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   10
CONECT    7    8   22
CONECT    8    9    9   23
CONECT    9   10   24
CONECT   11   12   12   13
CONECT   13   14   25
CONECT   14   15   26   27
CONECT   15   16   16   17
CONECT   17   28
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Tiofacic	HMDB
2-(alpha-Theonyl)thiopropionylglycine	HMDB
Broncoplus	HMDB
Prostenoglycine	HMDB
Stepronin monosodium salt	HMDB
2-(alpha-Thenoylthio)propionylglycine	HMDB
TTPG	HMDB
Tiase	HMDB
Stepronine lysine salt	HMDB
N-(1-oxo-2-((2-Thienylcarbonyl)thio)propyl)-glycine	MeSH
Stepronin lysine	MeSH
Stepronin lysine salt	MeSH
Stepronin sodium	MeSH

Chemical Formula

C₁₀H₁₁NO₄S₂

Average Molecular Weight

273.329

Monoisotopic Molecular Weight

273.012949225

IUPAC Name

2-[2-(thiophene-2-carbonylsulfanyl)propanamido]acetic acid

Traditional Name

stepronin

CAS Registry Number

72324-18-6

SMILES

CC(SC(=O)C1=CC=CS1)C(=O)NCC(O)=O

InChI Identifier

InChI=1S/C10H11NO4S2/c1-6(9(14)11-5-8(12)13)17-10(15)7-3-2-4-16-7/h2-4,6H,5H2,1H3,(H,11,14)(H,12,13)

InChI Key

JNYSEDHQJCOWQU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Thiophene carboxylic acid or derivatives
Thiophene
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Thiocarboxylic acid ester
Carbothioic s-ester
Sulfenyl compound
Thiocarboxylic acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid
Organoheterocyclic compound
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Source

Exogenous

Exogenous (HMDB: HMDB0015492)

Process

Not Available

Role

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	0.21 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.21 g/L	ALOGPS
logP	1.29	ALOGPS
logP	1.27	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.56	ChemAxon
pKa (Strongest Basic)	-4.6	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	6	ChemAxon
Refractivity	64.8 m³·mol⁻¹	ChemAxon
Polarizability	25.98 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	160.413	31661259
DarkChem	[M-H]-	154.315	31661259
DeepCCS	[M+H]+	156.348	30932474
DeepCCS	[M-H]-	153.99	30932474
DeepCCS	[M-2H]-	187.046	30932474
DeepCCS	[M+Na]+	162.441	30932474
AllCCS	[M+H]+	155.7	32859911
AllCCS	[M+H-H2O]+	152.5	32859911
AllCCS	[M+NH4]+	158.7	32859911
AllCCS	[M+Na]+	159.6	32859911
AllCCS	[M-H]-	157.5	32859911
AllCCS	[M+Na-2H]-	158.0	32859911
AllCCS	[M+HCOO]-	158.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Stepronin	CC(SC(=O)C1=CC=CS1)C(=O)NCC(O)=O	3462.9	Standard polar	33892256
Stepronin	CC(SC(=O)C1=CC=CS1)C(=O)NCC(O)=O	2216.0	Standard non polar	33892256
Stepronin	CC(SC(=O)C1=CC=CS1)C(=O)NCC(O)=O	2389.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Stepronin,1TMS,isomer #1	CC(SC(=O)C1=CC=CS1)C(=O)NCC(=O)O[Si](C)(C)C	2421.5	Semi standard non polar	33892256
Stepronin,1TMS,isomer #2	CC(SC(=O)C1=CC=CS1)C(=O)N(CC(=O)O)[Si](C)(C)C	2422.8	Semi standard non polar	33892256
Stepronin,2TMS,isomer #1	CC(SC(=O)C1=CC=CS1)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2414.6	Semi standard non polar	33892256
Stepronin,2TMS,isomer #1	CC(SC(=O)C1=CC=CS1)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2415.8	Standard non polar	33892256
Stepronin,2TMS,isomer #1	CC(SC(=O)C1=CC=CS1)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2849.4	Standard polar	33892256
Stepronin,1TBDMS,isomer #1	CC(SC(=O)C1=CC=CS1)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2666.4	Semi standard non polar	33892256
Stepronin,1TBDMS,isomer #2	CC(SC(=O)C1=CC=CS1)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2652.5	Semi standard non polar	33892256
Stepronin,2TBDMS,isomer #1	CC(SC(=O)C1=CC=CS1)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2816.1	Semi standard non polar	33892256
Stepronin,2TBDMS,isomer #1	CC(SC(=O)C1=CC=CS1)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2872.8	Standard non polar	33892256
Stepronin,2TBDMS,isomer #1	CC(SC(=O)C1=CC=CS1)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2996.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Stepronin GC-MS (Non-derivatized) - 70eV, Positive	splash10-03du-9610000000-32727737eab60f2bd665	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stepronin GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9400000000-271d49c4f18df5344a18	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stepronin 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 - Stepronin 10V, Positive-QTOF	splash10-00di-5390000000-1e4679bb90c2bf36a806	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stepronin 20V, Positive-QTOF	splash10-00fr-9210000000-346be76e1cceeaaceec4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stepronin 40V, Positive-QTOF	splash10-00di-9200000000-c3934690ff13ccf9a308	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stepronin 10V, Negative-QTOF	splash10-00di-2290000000-56206868c47ae4b9917e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stepronin 20V, Negative-QTOF	splash10-0umi-4290000000-97b52928c16199c0c1ad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stepronin 40V, Negative-QTOF	splash10-0a4i-9200000000-1f0b95a7e47aa281a00c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stepronin 10V, Positive-QTOF	splash10-03di-1920000000-0b6122587decb9d6a71b	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stepronin 20V, Positive-QTOF	splash10-03di-3900000000-67a7ee83bbd32c882411	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stepronin 40V, Positive-QTOF	splash10-03e9-8900000000-e1e8950a4266a21fd7dc	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stepronin 10V, Negative-QTOF	splash10-053u-9410000000-9efe841807a57a03e49e	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stepronin 20V, Negative-QTOF	splash10-001i-9000000000-a82a02f72ea5c3ce35f1	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stepronin 40V, Negative-QTOF	splash10-001i-9000000000-8df0a583abb6df08ae0a	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01423	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01423	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01423

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

48889

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Stepronin

METLIN ID

Not Available

PubChem Compound

54120

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 Stepronin (HMDB0015492)

MOL for HMDB0015492 (Stepronin)

3D MOL for HMDB0015492 (Stepronin)

3D SDF for HMDB0015492 (Stepronin)

3D-SDF for HMDB0015492 (Stepronin)

PDB for HMDB0015492 (Stepronin)

3D PDB for HMDB0015492 (Stepronin)

SMILES for HMDB0015492 (Stepronin)

INCHI for HMDB0015492 (Stepronin)

Structure for HMDB0015492 (Stepronin)

3D Structure for HMDB0015492 (Stepronin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra