Hmdb loader

Showing metabocard for 5-methyl-5(H)-cyclopentapyrazine (HMDB0303867)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:15:06 UTC
Update Date2021-09-24 05:15:06 UTC
HMDB IDHMDB0303867
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-methyl-5(H)-cyclopentapyrazine
Description5-Methyl-5H-cyclopenta[b]pyrazine belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. Based on a literature review very few articles have been published on 5-Methyl-5H-cyclopenta[b]pyrazine.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303867 (5-methyl-5(H)-cyclopentapyrazine)


  Mrv1533007131514002D          

 10 11  0  0  0  0            999 V2000
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  5  2  0  0  0  0
 10  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303867 (5-methyl-5(H)-cyclopentapyrazine)

HMDB0303867
     RDKit          3D
5-methyl-5(H)-cyclopentapyrazine
 18 19  0  0  0  0  0  0  0  0999 V2000
   -1.9791   -1.0313    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2710    0.0035   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4938    1.3815   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562    1.9371    0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7078    0.9528    0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524    0.9836    0.3916 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8186   -0.0885    0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2811   -1.2546   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669   -1.3069   -0.6004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1948   -0.2222   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9423   -0.6522    0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048   -1.3960    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326   -1.8762   -0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5823   -0.0741   -1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437    1.8967    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2534    2.9443    0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925   -0.0874    0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450   -2.1103   -0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  4 16  1  0
  7 17  1  0
  8 18  1  0
M  END
Download

3D SDF for HMDB0303867 (5-methyl-5(H)-cyclopentapyrazine)


  Mrv1533007131514002D          

 10 11  0  0  0  0            999 V2000
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  5  2  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303867

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C=CC2=C1N=CC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C8H8N2/c1-6-2-3-7-8(6)10-5-4-9-7/h2-6H,1H3

> <INCHI_KEY>
WWUFRIQCZCLXPV-UHFFFAOYSA-N

> <FORMULA>
C8H8N2

> <MOLECULAR_WEIGHT>
132.166

> <EXACT_MASS>
132.068748266

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.10341030968317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-5H-cyclopenta[b]pyrazine

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
0.9169281943333335

> <ALOGPS_LOGS>
-0.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.707490081588778

> <JCHEM_PKA_STRONGEST_BASIC>
0.4456108937556709

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
39.4456

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.87e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-5H-cyclopenta[b]pyrazine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303867 (5-methyl-5(H)-cyclopentapyrazine)

HMDB0303867
     RDKit          3D
5-methyl-5(H)-cyclopentapyrazine
 18 19  0  0  0  0  0  0  0  0999 V2000
   -1.9791   -1.0313    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2710    0.0035   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4938    1.3815   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562    1.9371    0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7078    0.9528    0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524    0.9836    0.3916 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8186   -0.0885    0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2811   -1.2546   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669   -1.3069   -0.6004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1948   -0.2222   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9423   -0.6522    0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048   -1.3960    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326   -1.8762   -0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5823   -0.0741   -1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437    1.8967    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2534    2.9443    0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925   -0.0874    0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450   -2.1103   -0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  4 16  1  0
  7 17  1  0
  8 18  1  0
M  END
Download

PDB for HMDB0303867 (5-methyl-5(H)-cyclopentapyrazine)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       1.650   5.553   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.924   1.303   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       4.924   4.383   0.000  0.00  0.00           N+0
CONECT    1    6                                                            
CONECT    2    3    6                                                       
CONECT    3    2    7                                                       
CONECT    4    5    9                                                       
CONECT    5    4   10                                                       
CONECT    6    1    2    8                                                  
CONECT    7    3    8    9                                                  
CONECT    8    6    7   10                                                  
CONECT    9    4    7                                                       
CONECT   10    5    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
Download

3D PDB for HMDB0303867 (5-methyl-5(H)-cyclopentapyrazine)

COMPND    HMDB0303867
HETATM    1  C1  UNL     1      -1.979  -1.031   0.348  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.271   0.004  -0.482  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.494   1.381  -0.022  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.356   1.937   0.355  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.708   0.953   0.169  1.00  0.00           C  
HETATM    6  N1  UNL     1       2.052   0.984   0.392  1.00  0.00           N  
HETATM    7  C6  UNL     1       2.819  -0.089   0.127  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.281  -1.255  -0.375  1.00  0.00           C  
HETATM    9  N2  UNL     1       0.967  -1.307  -0.600  1.00  0.00           N  
HETATM   10  C8  UNL     1       0.195  -0.222  -0.333  1.00  0.00           C  
HETATM   11  H1  UNL     1      -2.942  -0.652   0.720  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.305  -1.396   1.144  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.233  -1.876  -0.357  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.582  -0.074  -1.550  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.444   1.897   0.013  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.253   2.944   0.733  1.00  0.00           H  
HETATM   17  H7  UNL     1       3.893  -0.087   0.296  1.00  0.00           H  
HETATM   18  H8  UNL     1       2.945  -2.110  -0.578  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   10   14
CONECT    3    4    4   15
CONECT    4    5   16
CONECT    5    6    6   10
CONECT    6    7
CONECT    7    8    8   17
CONECT    8    9   18
CONECT    9   10   10
END
Download

SMILES for HMDB0303867 (5-methyl-5(H)-cyclopentapyrazine)

CC1C=CC2=C1N=CC=N2
Download

INCHI for HMDB0303867 (5-methyl-5(H)-cyclopentapyrazine)

InChI=1S/C8H8N2/c1-6-2-3-7-8(6)10-5-4-9-7/h2-6H,1H3
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H8N2
Average Molecular Weight132.166
Monoisotopic Molecular Weight132.068748266
IUPAC Name5-methyl-5H-cyclopenta[b]pyrazine
Traditional Name5-methyl-5H-cyclopenta[b]pyrazine
CAS Registry NumberNot Available
SMILES
CC1C=CC2=C1N=CC=N2
InChI Identifier
InChI=1S/C8H8N2/c1-6-2-3-7-8(6)10-5-4-9-7/h2-6H,1H3
InChI KeyWWUFRIQCZCLXPV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrazines
Direct ParentPyrazines
Alternative Parents
Substituents
  • Pyrazine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.15ALOGPS
logP0.92ChemAxon
logS-0.43ALOGPS
pKa (Strongest Acidic)10.71ChemAxon
pKa (Strongest Basic)0.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity39.45 m³·mol⁻¹ChemAxon
Polarizability14.1 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+126.83832859911
AllCCS[M+H-H2O]+121.99832859911
AllCCS[M+Na]+132.66132859911
AllCCS[M+NH4]+131.35632859911
AllCCS[M-H]-126.88732859911
AllCCS[M+Na-2H]-128.16732859911
AllCCS[M+HCOO]-129.62632859911
DeepCCS[M+H]+125.81530932474
DeepCCS[M-H]-122.36330932474
DeepCCS[M-2H]-159.53930932474
DeepCCS[M+Na]+134.56530932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20228.5208 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.86 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid704.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid310.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid102.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid196.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid57.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid296.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid277.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)459.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid662.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid37.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid819.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid195.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid250.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate446.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA429.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water70.3 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-methyl-5(H)-cyclopentapyrazine 10V, Positive-QTOFsplash10-001i-0900000000-fc58ad55fff4d5452ea82019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-methyl-5(H)-cyclopentapyrazine 20V, Positive-QTOFsplash10-001i-1900000000-30a63e8cfd832a2456052019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-methyl-5(H)-cyclopentapyrazine 40V, Positive-QTOFsplash10-0kdm-9300000000-0977e552f08bb8e204b92019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-methyl-5(H)-cyclopentapyrazine 10V, Negative-QTOFsplash10-001i-0900000000-6ed0685143176c6062342019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-methyl-5(H)-cyclopentapyrazine 20V, Negative-QTOFsplash10-001i-0900000000-a5833859dfe507d7599e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-methyl-5(H)-cyclopentapyrazine 40V, Negative-QTOFsplash10-0zfr-3900000000-6ed8af978c55b5e4ba642019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-methyl-5(H)-cyclopentapyrazine 10V, Positive-QTOFsplash10-001i-0900000000-ccaafacb3cf306c2544d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-methyl-5(H)-cyclopentapyrazine 20V, Positive-QTOFsplash10-001i-4900000000-36a42f7fc3233b70162f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-methyl-5(H)-cyclopentapyrazine 40V, Positive-QTOFsplash10-004i-9100000000-c5615eb81614a0ff87492021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-methyl-5(H)-cyclopentapyrazine 10V, Negative-QTOFsplash10-001i-0900000000-546ff4527c4c3d89ff232021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-methyl-5(H)-cyclopentapyrazine 20V, Negative-QTOFsplash10-001i-0900000000-cf460cab4f00e8b881b92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-methyl-5(H)-cyclopentapyrazine 40V, Negative-QTOFsplash10-0a59-2900000000-5a74cec2952765e387ce2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029690
KNApSAcK IDC00054446
Chemspider ID19075758
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23377482
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available