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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:34:36 UTC

Update Date

2021-09-26 23:07:08 UTC

HMDB ID

HMDB0253728

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(3S,8As)-7-hydroxy-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

Description

(3S,8As)-7-hydroxy-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[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 (3S,8As)-7-hydroxy-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). (3s,8as)-7-hydroxy-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (3S,8As)-7-hydroxy-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione 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

  Mrv1652309112114342D          

 14 15  0  0  0  0            999 V2000
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 O   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  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253728

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1NC(=O)C2CC(O)CN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O4/c11-3-5-8(14)10-2-4(12)1-6(10)7(13)9-5/h4-6,11-12H,1-3H2,(H,9,13)

> <INCHI_KEY>
FUYZNZHRVJWTLT-UHFFFAOYSA-N

> <FORMULA>
C8H12N2O4

> <MOLECULAR_WEIGHT>
200.194

> <EXACT_MASS>
200.079706874

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.872515290983422

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-hydroxy-3-(hydroxymethyl)-octahydropyrrolo[1,2-a]pyrazine-1,4-dione

> <ALOGPS_LOGP>
-2.16

> <JCHEM_LOGP>
-2.994979996666667

> <ALOGPS_LOGS>
-0.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.460540040868882

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.580825740735015

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8445880422438643

> <JCHEM_POLAR_SURFACE_AREA>
89.87

> <JCHEM_REFRACTIVITY>
45.145500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-3-(hydroxymethyl)-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

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      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.197  -2.073   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.530   1.777   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       3.864  -0.533   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.530  -4.383   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.198  -2.843   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.531  -2.073   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.713  -1.303   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    1    6                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9    4   11                                                  
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12                                                            
CONECT   14    2                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0253728
HETATM    1  O1  UNL     1      -0.338   2.671  -0.398  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.046   1.480  -0.442  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.420   1.168  -0.322  1.00  0.00           N  
HETATM    4  C2  UNL     1       1.902  -0.177  -0.571  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.222  -0.421   0.123  1.00  0.00           C  
HETATM    6  O2  UNL     1       4.185   0.462  -0.323  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.869  -1.110  -0.048  1.00  0.00           C  
HETATM    8  O3  UNL     1       1.221  -2.299   0.236  1.00  0.00           O  
HETATM    9  N2  UNL     1      -0.490  -0.737   0.149  1.00  0.00           N  
HETATM   10  C5  UNL     1      -1.550  -1.257   0.971  1.00  0.00           C  
HETATM   11  C6  UNL     1      -2.585  -0.154   1.049  1.00  0.00           C  
HETATM   12  O4  UNL     1      -3.857  -0.669   1.072  1.00  0.00           O  
HETATM   13  C7  UNL     1      -2.307   0.776  -0.086  1.00  0.00           C  
HETATM   14  C8  UNL     1      -0.957   0.409  -0.622  1.00  0.00           C  
HETATM   15  H1  UNL     1       2.125   1.892  -0.052  1.00  0.00           H  
HETATM   16  H2  UNL     1       2.053  -0.325  -1.666  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.575  -1.445  -0.084  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.094  -0.285   1.221  1.00  0.00           H  
HETATM   19  H5  UNL     1       4.854   0.608   0.383  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.244  -1.502   1.991  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.942  -2.170   0.485  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.433   0.437   1.999  1.00  0.00           H  
HETATM   23  H9  UNL     1      -4.493  -0.009   0.686  1.00  0.00           H  
HETATM   24  H10 UNL     1      -3.102   0.730  -0.880  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.247   1.854   0.238  1.00  0.00           H  
HETATM   26  H12 UNL     1      -1.021   0.075  -1.687  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   14
CONECT    3    4   15
CONECT    4    5    7   16
CONECT    5    6   17   18
CONECT    6   19
CONECT    7    8    8    9
CONECT    9   10   14
CONECT   10   11   20   21
CONECT   11   12   13   22
CONECT   12   23
CONECT   13   14   24   25
CONECT   14   26
END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₈H₁₂N₂O₄

Average Molecular Weight

200.194

Monoisotopic Molecular Weight

200.079706874

IUPAC Name

7-hydroxy-3-(hydroxymethyl)-octahydropyrrolo[1,2-a]pyrazine-1,4-dione

Traditional Name

7-hydroxy-3-(hydroxymethyl)-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

CAS Registry Number

Not Available

SMILES

OCC1NC(=O)C2CC(O)CN2C1=O

InChI Identifier

InChI=1S/C8H12N2O4/c11-3-5-8(14)10-2-4(12)1-6(10)7(13)9-5/h4-6,11-12H,1-3H2,(H,9,13)

InChI Key

FUYZNZHRVJWTLT-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
Dioxopiperazine
2,5-dioxopiperazine
N-alkylpiperazine
1,4-diazinane
Piperazine
Pyrrolidine
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Secondary alcohol
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic oxygen compound
Carbonyl group
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	-2.2	ALOGPS
logP	-3	ChemAxon
logS	-0.08	ALOGPS
pKa (Strongest Acidic)	10.58	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	89.87 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	45.15 m³·mol⁻¹	ChemAxon
Polarizability	18.87 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]+	142.766	30932474
DeepCCS	[M-H]-	139.457	30932474
DeepCCS	[M-2H]-	176.209	30932474
DeepCCS	[M+Na]+	151.746	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3S,8As)-7-hydroxy-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione	OCC1NC(=O)C2CC(O)CN2C1=O	3506.6	Standard polar	33892256
(3S,8As)-7-hydroxy-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione	OCC1NC(=O)C2CC(O)CN2C1=O	1685.0	Standard non polar	33892256
(3S,8As)-7-hydroxy-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione	OCC1NC(=O)C2CC(O)CN2C1=O	2258.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3S,8As)-7-hydroxy-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione,3TMS,isomer #1	C[Si](C)(C)OCC1C(=O)N2CC(O[Si](C)(C)C)CC2C(=O)N1[Si](C)(C)C	2066.8	Semi standard non polar	33892256
(3S,8As)-7-hydroxy-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione,3TMS,isomer #1	C[Si](C)(C)OCC1C(=O)N2CC(O[Si](C)(C)C)CC2C(=O)N1[Si](C)(C)C	2177.0	Standard non polar	33892256
(3S,8As)-7-hydroxy-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione,3TMS,isomer #1	C[Si](C)(C)OCC1C(=O)N2CC(O[Si](C)(C)C)CC2C(=O)N1[Si](C)(C)C	2576.9	Standard polar	33892256
(3S,8As)-7-hydroxy-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1C(=O)N2CC(O[Si](C)(C)C(C)(C)C)CC2C(=O)N1[Si](C)(C)C(C)(C)C	2762.6	Semi standard non polar	33892256
(3S,8As)-7-hydroxy-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1C(=O)N2CC(O[Si](C)(C)C(C)(C)C)CC2C(=O)N1[Si](C)(C)C(C)(C)C	2853.0	Standard non polar	33892256
(3S,8As)-7-hydroxy-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1C(=O)N2CC(O[Si](C)(C)C(C)(C)C)CC2C(=O)N1[Si](C)(C)C(C)(C)C	2843.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,8As)-7-hydroxy-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-4900000000-9ca8865aaf1f9663d166	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,8As)-7-hydroxy-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[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 - (3S,8As)-7-hydroxy-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,8As)-7-hydroxy-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,8As)-7-hydroxy-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,8As)-7-hydroxy-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,8As)-7-hydroxy-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,8As)-7-hydroxy-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,8As)-7-hydroxy-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,8As)-7-hydroxy-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,8As)-7-hydroxy-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,8As)-7-hydroxy-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,8As)-7-hydroxy-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,8As)-7-hydroxy-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	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

8034743

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9859043

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 (3S,8As)-7-hydroxy-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (HMDB0253728)

MOL for HMDB0253728 ((3S,8As)-7-hydroxy-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione)

3D MOL for HMDB0253728 ((3S,8As)-7-hydroxy-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione)

3D SDF for HMDB0253728 ((3S,8As)-7-hydroxy-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione)

3D-SDF for HMDB0253728 ((3S,8As)-7-hydroxy-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione)

PDB for HMDB0253728 ((3S,8As)-7-hydroxy-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione)

3D PDB for HMDB0253728 ((3S,8As)-7-hydroxy-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione)

SMILES for HMDB0253728 ((3S,8As)-7-hydroxy-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione)

INCHI for HMDB0253728 ((3S,8As)-7-hydroxy-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione)

Structure for HMDB0253728 ((3S,8As)-7-hydroxy-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione)

3D Structure for HMDB0253728 ((3S,8As)-7-hydroxy-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra