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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:34:52 UTC

Update Date

2021-09-26 22:58:32 UTC

HMDB ID

HMDB0248316

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Aminoethylcysteine ketimine decarboxylated dimer

Description

Aminoethylcysteine ketimine decarboxylated dimer, also known as 5,9a-dihydro-5-oxopyrrolo(2,1-c-3,4-b')dithiomorpholine or DOPDTM, belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Based on a literature review a significant number of articles have been published on Aminoethylcysteine ketimine decarboxylated dimer. This compound has been identified in human blood as reported by (PMID: 31557052 ). Aminoethylcysteine ketimine decarboxylated dimer is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Aminoethylcysteine ketimine decarboxylated dimer is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112103352D          

 14 16  0  0  0  0            999 V2000
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    2.3355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248316

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1N2CCSCC2C2=C1NCCS2

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2OS2/c12-9-7-8(14-3-1-10-7)6-5-13-4-2-11(6)9/h6,10H,1-5H2

> <INCHI_KEY>
AAFINAHKSLUCFK-UHFFFAOYSA-N

> <FORMULA>
C9H12N2OS2

> <MOLECULAR_WEIGHT>
228.33

> <EXACT_MASS>
228.039105362

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
23.40219391849311

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,12-dithia-6,9-diazatricyclo[7.4.0.0^{2,7}]tridec-2(7)-en-8-one

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
-0.7060683489999995

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.927442672218314

> <JCHEM_PKA_STRONGEST_BASIC>
3.447911155965152

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
62.42820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,12-dithia-6,9-diazatricyclo[7.4.0.0^{2,7}]tridec-2(7)-en-8-one

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       7.393   1.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.917  -0.374   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       5.410  -0.695   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0       4.380   0.450   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.856   1.914   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.362   2.235   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.610   2.820   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.610   4.360   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       2.364   1.914   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.840   0.450   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.810  -0.695   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0       0.303  -0.374   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0      -0.173   1.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.858   2.235   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9    4   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   32    0
END

COMPND    HMDB0248316
HETATM    1  O1  UNL     1      -0.792  -2.366   1.170  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.504  -1.226   0.728  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.835  -0.696   0.374  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.725   0.527  -0.050  1.00  0.00           C  
HETATM    5  S1  UNL     1       2.084   1.311  -0.857  1.00  0.00           S  
HETATM    6  C4  UNL     1       3.573   0.459  -0.267  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.226  -1.015  -0.332  1.00  0.00           C  
HETATM    8  N1  UNL     1       2.087  -1.351   0.458  1.00  0.00           N  
HETATM    9  C6  UNL     1      -0.612   1.005   0.265  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.237   1.822  -0.845  1.00  0.00           C  
HETATM   11  S2  UNL     1      -2.119   0.733  -2.024  1.00  0.00           S  
HETATM   12  C8  UNL     1      -3.310  -0.254  -1.060  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.894  -0.140   0.391  1.00  0.00           C  
HETATM   14  N2  UNL     1      -1.450  -0.170   0.466  1.00  0.00           N  
HETATM   15  H1  UNL     1       4.448   0.635  -0.901  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.770   0.679   0.817  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.071  -1.318  -1.387  1.00  0.00           H  
HETATM   18  H4  UNL     1       4.117  -1.554   0.045  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.201  -2.155   1.156  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.638   1.621   1.188  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.515   2.450  -1.377  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.021   2.457  -0.384  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.139  -1.323  -1.355  1.00  0.00           H  
HETATM   24  H10 UNL     1      -4.350   0.068  -1.229  1.00  0.00           H  
HETATM   25  H11 UNL     1      -3.258  -1.020   0.997  1.00  0.00           H  
HETATM   26  H12 UNL     1      -3.299   0.818   0.775  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   14
CONECT    3    4    4    8
CONECT    4    5    9
CONECT    5    6
CONECT    6    7   15   16
CONECT    7    8   17   18
CONECT    8   19
CONECT    9   10   14   20
CONECT   10   11   21   22
CONECT   11   12
CONECT   12   13   23   24
CONECT   13   14   25   26
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5,9a-Dihydro-5-oxopyrrolo(2,1-c-3,4-b')dithiomorpholine	HMDB
DOPDTM	HMDB

Chemical Formula

C₉H₁₂N₂OS₂

Average Molecular Weight

228.33

Monoisotopic Molecular Weight

228.039105362

IUPAC Name

3,12-dithia-6,9-diazatricyclo[7.4.0.0^{2,7}]tridec-2(7)-en-8-one

Traditional Name

3,12-dithia-6,9-diazatricyclo[7.4.0.0^{2,7}]tridec-2(7)-en-8-one

CAS Registry Number

Not Available

SMILES

O=C1N2CCSCC2C2=C1NCCS2

InChI Identifier

InChI=1S/C9H12N2OS2/c12-9-7-8(14-3-1-10-7)6-5-13-4-2-11(6)9/h6,10H,1-5H2

InChI Key

AAFINAHKSLUCFK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Para-thiazine
Vinylogous thioester
1,4-thiazinane
Pyrroline
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Thioenolether
Secondary aliphatic amine
Enamine
Azacycle
Secondary amine
Organoheterocyclic compound
Dialkylthioether
Thioether
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Amine
Carbonyl group
Organic oxide
Organic nitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.5	ALOGPS
logP	-0.71	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	10.93	ChemAxon
pKa (Strongest Basic)	3.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	32.34 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	62.43 m³·mol⁻¹	ChemAxon
Polarizability	23.4 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	146.772	30932474
DeepCCS	[M-H]-	144.405	30932474
DeepCCS	[M-2H]-	179.756	30932474
DeepCCS	[M+Na]+	154.153	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aminoethylcysteine ketimine decarboxylated dimer	O=C1N2CCSCC2C2=C1NCCS2	3648.5	Standard polar	33892256
Aminoethylcysteine ketimine decarboxylated dimer	O=C1N2CCSCC2C2=C1NCCS2	1995.0	Standard non polar	33892256
Aminoethylcysteine ketimine decarboxylated dimer	O=C1N2CCSCC2C2=C1NCCS2	2346.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aminoethylcysteine ketimine decarboxylated dimer,1TMS,isomer #1	C[Si](C)(C)N1CCSC2=C1C(=O)N1CCSCC21	2327.7	Semi standard non polar	33892256
Aminoethylcysteine ketimine decarboxylated dimer,1TMS,isomer #1	C[Si](C)(C)N1CCSC2=C1C(=O)N1CCSCC21	2088.4	Standard non polar	33892256
Aminoethylcysteine ketimine decarboxylated dimer,1TMS,isomer #1	C[Si](C)(C)N1CCSC2=C1C(=O)N1CCSCC21	3248.0	Standard polar	33892256
Aminoethylcysteine ketimine decarboxylated dimer,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCSC2=C1C(=O)N1CCSCC21	2533.2	Semi standard non polar	33892256
Aminoethylcysteine ketimine decarboxylated dimer,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCSC2=C1C(=O)N1CCSCC21	2344.6	Standard non polar	33892256
Aminoethylcysteine ketimine decarboxylated dimer,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCSC2=C1C(=O)N1CCSCC21	3449.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Aminoethylcysteine ketimine decarboxylated dimer GC-MS (Non-derivatized) - 70eV, Positive	splash10-00pi-4910000000-6514726f85a6198d9c6d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aminoethylcysteine ketimine decarboxylated dimer 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 - Aminoethylcysteine ketimine decarboxylated dimer 10V, Positive-QTOF	splash10-004i-0090000000-b8f49046176701297662	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminoethylcysteine ketimine decarboxylated dimer 20V, Positive-QTOF	splash10-004i-0090000000-b8f49046176701297662	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminoethylcysteine ketimine decarboxylated dimer 40V, Positive-QTOF	splash10-0udi-0900000000-41be8ac73639d41a981a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminoethylcysteine ketimine decarboxylated dimer 10V, Negative-QTOF	splash10-004i-0090000000-1bd34e4eb289a0ca7ecc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminoethylcysteine ketimine decarboxylated dimer 20V, Negative-QTOF	splash10-004i-3590000000-df268264e933604394c2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminoethylcysteine ketimine decarboxylated dimer 40V, Negative-QTOF	splash10-004j-7900000000-0c74368075dff691497d	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4931036

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6425567

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Aminoethylcysteine ketimine decarboxylated dimer (HMDB0248316)

MOL for HMDB0248316 (Aminoethylcysteine ketimine decarboxylated dimer)

3D MOL for HMDB0248316 (Aminoethylcysteine ketimine decarboxylated dimer)

3D SDF for HMDB0248316 (Aminoethylcysteine ketimine decarboxylated dimer)

3D-SDF for HMDB0248316 (Aminoethylcysteine ketimine decarboxylated dimer)

PDB for HMDB0248316 (Aminoethylcysteine ketimine decarboxylated dimer)

3D PDB for HMDB0248316 (Aminoethylcysteine ketimine decarboxylated dimer)

SMILES for HMDB0248316 (Aminoethylcysteine ketimine decarboxylated dimer)

INCHI for HMDB0248316 (Aminoethylcysteine ketimine decarboxylated dimer)

Structure for HMDB0248316 (Aminoethylcysteine ketimine decarboxylated dimer)

3D Structure for HMDB0248316 (Aminoethylcysteine ketimine decarboxylated dimer)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra