Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:45:16 UTC

Update Date

2023-02-21 17:28:34 UTC

HMDB ID

HMDB0041109

Secondary Accession Numbers

HMDB41109

Metabolite Identification

Common Name

(S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione

Description

(S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione 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 very few articles have been published on (S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Structure

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


  Mrv0541 02241208162D          

 13 14  0  0  0  0            999 V2000
   -0.9904    0.4139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9904   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4380   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4380    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755    0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231   -0.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    0.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066   -1.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755   -1.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755    1.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041109

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C1\NC(=O)C2CCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O2/c1-2-6-9(13)11-5-3-4-7(11)8(12)10-6/h2,7H,3-5H2,1H3,(H,10,12)/b6-2+

> <INCHI_KEY>
ZNFUNIIHSUSXNE-QHHAFSJGSA-N

> <FORMULA>
C9H12N2O2

> <MOLECULAR_WEIGHT>
180.2038

> <EXACT_MASS>
180.089877638

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.499118421614604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-3-ethylidene-octahydropyrrolo[1,2-a]piperazine-1,4-dione

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
-0.4579174073333332

> <ALOGPS_LOGS>
-0.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.87275416763374

> <JCHEM_PKA_STRONGEST_BASIC>
0.736043413323067

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
48.376400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-3-ethylidene-tetrahydro-2H-pyrrolo[1,2-a]piperazine-1,4-dione

> <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  N   UNK     0      -1.849   0.773   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -1.849  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.514  -1.541   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.818  -0.770   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.818   0.773   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.514   1.541   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.283  -1.246   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.186   0.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.283   1.243   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.186  -1.541   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.186  -3.084   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.514  -3.084   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -0.514   3.084   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6    9                                                  
CONECT    6    1    5   13                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    5    8                                                       
CONECT   10    2   11                                                       
CONECT   11   10                                                            
CONECT   12    3                                                            
CONECT   13    6                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₉H₁₂N₂O₂

Average Molecular Weight

180.2038

Monoisotopic Molecular Weight

180.089877638

IUPAC Name

(3E)-3-ethylidene-octahydropyrrolo[1,2-a]piperazine-1,4-dione

Traditional Name

(3E)-3-ethylidene-tetrahydro-2H-pyrrolo[1,2-a]piperazine-1,4-dione

CAS Registry Number

160706-82-1

SMILES

C\C=C1\NC(=O)C2CCCN2C1=O

InChI Identifier

InChI=1S/C9H12N2O2/c1-2-6-9(13)11-5-3-4-7(11)8(12)10-6/h2,7H,3-5H2,1H3,(H,10,12)/b6-2+

InChI Key

ZNFUNIIHSUSXNE-QHHAFSJGSA-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
Dioxopiperazine
2,5-dioxopiperazine
N-alkylpiperazine
1,4-diazinane
Piperazine
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041109)
Cytoplasm (HMDB: HMDB0041109)

Source

Exogenous

Food

Food (HMDB: HMDB0041109)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041109)

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
Water Solubility	44.1 g/L	ALOGPS
logP	0.52	ALOGPS
logP	-0.46	ChemAxon
logS	-0.61	ALOGPS
pKa (Strongest Acidic)	11.87	ChemAxon
pKa (Strongest Basic)	0.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.41 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	48.38 m³·mol⁻¹	ChemAxon
Polarizability	18.5 Å³	ChemAxon
Number of Rings	2	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
DeepCCS	[M+H]+	142.294	30932474
DeepCCS	[M-H]-	139.356	30932474
DeepCCS	[M-2H]-	175.787	30932474
DeepCCS	[M+Na]+	151.325	30932474
AllCCS	[M+H]+	139.2	32859911
AllCCS	[M+H-H2O]+	134.9	32859911
AllCCS	[M+NH4]+	143.2	32859911
AllCCS	[M+Na]+	144.3	32859911
AllCCS	[M-H]-	139.5	32859911
AllCCS	[M+Na-2H]-	140.1	32859911
AllCCS	[M+HCOO]-	140.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione	C\C=C1\NC(=O)C2CCCN2C1=O	2580.5	Standard polar	33892256
(S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione	C\C=C1\NC(=O)C2CCCN2C1=O	1459.9	Standard non polar	33892256
(S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione	C\C=C1\NC(=O)C2CCCN2C1=O	1788.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione,1TMS,isomer #1	C/C=C1\C(=O)N2CCCC2C(=O)N1[Si](C)(C)C	1834.8	Semi standard non polar	33892256
(S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione,1TMS,isomer #1	C/C=C1\C(=O)N2CCCC2C(=O)N1[Si](C)(C)C	1674.0	Standard non polar	33892256
(S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione,1TBDMS,isomer #1	C/C=C1\C(=O)N2CCCC2C(=O)N1[Si](C)(C)C(C)(C)C	2030.9	Semi standard non polar	33892256
(S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione,1TBDMS,isomer #1	C/C=C1\C(=O)N2CCCC2C(=O)N1[Si](C)(C)C(C)(C)C	1908.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uxr-8900000000-ce3dcf38a259b0edf8a2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione 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 - (S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione 10V, Positive-QTOF	splash10-001i-0900000000-2b52fa87740c219c6283	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione 20V, Positive-QTOF	splash10-001i-2900000000-9ee574ed0aa9c269a60e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione 40V, Positive-QTOF	splash10-0l06-9000000000-47ff8c2600921c3cc63d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione 10V, Negative-QTOF	splash10-004i-0900000000-5cf6087eda5988268378	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione 20V, Negative-QTOF	splash10-0gdl-9200000000-829f572afb2db69f8757	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione 40V, Negative-QTOF	splash10-0uxr-9000000000-01015c1d07432ba62e1d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione 10V, Positive-QTOF	splash10-001i-0900000000-3e6d84a827215914625f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione 20V, Positive-QTOF	splash10-001i-4900000000-7d2b83fcf2d760598377	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione 40V, Positive-QTOF	splash10-00e9-9200000000-61811cc83524beaf324f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione 10V, Negative-QTOF	splash10-004i-0900000000-e991ce4466cff56ae853	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione 20V, Negative-QTOF	splash10-004i-5900000000-70d0042b6b7660e6e771	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione 40V, Negative-QTOF	splash10-014i-9100000000-fa28dad0e401f3dbd424	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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

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

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

FDB020991

KNApSAcK ID

Not Available

Chemspider ID

35015107

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753031

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

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

Showing metabocard for (S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione (HMDB0041109)

MOL for HMDB0041109 ((S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione)

3D MOL for HMDB0041109 ((S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione)

3D SDF for HMDB0041109 ((S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione)

3D-SDF for HMDB0041109 ((S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione)

PDB for HMDB0041109 ((S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione)

3D PDB for HMDB0041109 ((S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione)

SMILES for HMDB0041109 ((S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione)

INCHI for HMDB0041109 ((S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione)

Structure for HMDB0041109 ((S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione)

3D Structure for HMDB0041109 ((S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra