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Showing metabocard for Ethyl 2-pyrrolecarboxylate (HMDB0059856)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-03-07 21:33:14 UTC
Update Date2023-02-21 17:29:30 UTC
HMDB IDHMDB0059856
Secondary Accession Numbers
  • HMDB59856
Metabolite Identification
Common NameEthyl 2-pyrrolecarboxylate
DescriptionEthyl 2-pyrrolecarboxylate belongs to the class of organic compounds known as pyrrole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrrole ring bearing a carboxyl group (or a derivative thereof). Ethyl 2-pyrrolecarboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa). These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions.
Structure
Data?1677000570
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059856 (Ethyl 2-pyrrolecarboxylate)


  Mrv0541 03071314332D          

 10 10  0  0  0  0            999 V2000
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  2  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
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3D MOL for HMDB0059856 (Ethyl 2-pyrrolecarboxylate)

HMDB0059856
     RDKit          3D
Ethyl 2-pyrrolecarboxylate
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.2042    0.0584   -0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036    1.2506   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    0.9297   -0.4844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2265    0.0633    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8361   -0.4588    1.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1798   -0.2305    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892    0.2532   -0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398   -0.2930   -0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1948   -1.1174    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463   -1.0601    0.8051 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340   -0.4534   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2498    0.4287   -0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0976   -0.6404    0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4767    1.7861    0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988    1.9402   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6484    0.9493   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1228   -0.1209   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291   -1.6939    0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163   -1.5911    1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
M  END
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3D SDF for HMDB0059856 (Ethyl 2-pyrrolecarboxylate)


  Mrv0541 03071314332D          

 10 10  0  0  0  0            999 V2000
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  2  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059856

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C1=CC=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO2/c1-2-10-7(9)6-4-3-5-8-6/h3-5,8H,2H2,1H3

> <INCHI_KEY>
PAEYAKGINDQUCT-UHFFFAOYSA-N

> <FORMULA>
C7H9NO2

> <MOLECULAR_WEIGHT>
139.1519

> <EXACT_MASS>
139.063328537

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.47530700381806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 1H-pyrrole-2-carboxylate

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.333415971

> <ALOGPS_LOGS>
0.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.647637028582523

> <JCHEM_PKA_STRONGEST_BASIC>
-7.104568368372922

> <JCHEM_POLAR_SURFACE_AREA>
42.09

> <JCHEM_REFRACTIVITY>
37.4682

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 1H-pyrrole-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0059856 (Ethyl 2-pyrrolecarboxylate)

HMDB0059856
     RDKit          3D
Ethyl 2-pyrrolecarboxylate
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.2042    0.0584   -0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036    1.2506   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    0.9297   -0.4844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2265    0.0633    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8361   -0.4588    1.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1798   -0.2305    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892    0.2532   -0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398   -0.2930   -0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1948   -1.1174    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463   -1.0601    0.8051 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340   -0.4534   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2498    0.4287   -0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0976   -0.6404    0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4767    1.7861    0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988    1.9402   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6484    0.9493   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1228   -0.1209   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291   -1.6939    0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163   -1.5911    1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
M  END
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PDB for HMDB0059856 (Ethyl 2-pyrrolecarboxylate)

HEADER    PROTEIN                                 07-MAR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-MAR-13         0                                  
HETATM    1  C   UNK     0      -1.608   6.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       2.393   4.390   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   10                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    8                                                       
CONECT    6    4    7    8                                                  
CONECT    7    6    9   10                                                  
CONECT    8    5    6                                                       
CONECT    9    7                                                            
CONECT   10    2    7                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0059856 (Ethyl 2-pyrrolecarboxylate)

COMPND    HMDB0059856
HETATM    1  C1  UNL     1       3.204   0.058  -0.342  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.304   1.251  -0.280  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.939   0.930  -0.484  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.226   0.063   0.326  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.836  -0.459   1.291  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.180  -0.231   0.067  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.989   0.253  -0.939  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.240  -0.293  -0.795  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.195  -1.117   0.308  1.00  0.00           C  
HETATM   10  N1  UNL     1      -1.946  -1.060   0.805  1.00  0.00           N  
HETATM   11  H1  UNL     1       3.034  -0.453  -1.315  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.250   0.429  -0.375  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.098  -0.640   0.491  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.477   1.786   0.679  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.599   1.940  -1.105  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.648   0.949  -1.696  1.00  0.00           H  
HETATM   17  H7  UNL     1      -4.123  -0.121  -1.425  1.00  0.00           H  
HETATM   18  H8  UNL     1      -4.029  -1.694   0.683  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.616  -1.591   1.653  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   10
CONECT    7    8   16
CONECT    8    9    9   17
CONECT    9   10   18
CONECT   10   19
END
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SMILES for HMDB0059856 (Ethyl 2-pyrrolecarboxylate)

CCOC(=O)C1=CC=CN1
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INCHI for HMDB0059856 (Ethyl 2-pyrrolecarboxylate)

InChI=1S/C7H9NO2/c1-2-10-7(9)6-4-3-5-8-6/h3-5,8H,2H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Ethyl 2-pyrrolecarboxylic acidGenerator
Ethyl 1H-pyrrole-2-carboxylic acidGenerator
Chemical FormulaC7H9NO2
Average Molecular Weight139.1519
Monoisotopic Molecular Weight139.063328537
IUPAC Nameethyl 1H-pyrrole-2-carboxylate
Traditional Nameethyl 1H-pyrrole-2-carboxylate
CAS Registry NumberNot Available
SMILES
CCOC(=O)C1=CC=CN1
InChI Identifier
InChI=1S/C7H9NO2/c1-2-10-7(9)6-4-3-5-8-6/h3-5,8H,2H2,1H3
InChI KeyPAEYAKGINDQUCT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrrole ring bearing a carboxyl group (or a derivative thereof).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrroles
Sub ClassPyrrole carboxylic acids and derivatives
Direct ParentPyrrole carboxylic acids and derivatives
Alternative Parents
Substituents
  • Pyrrole-2-carboxylic acid or derivatives
  • Substituted pyrrole
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
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
Water Solubility225 g/LALOGPS
logP1.88ALOGPS
logP1.33ChemAxon
logS0.21ALOGPS
pKa (Strongest Acidic)12.65ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area42.09 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity37.47 m³·mol⁻¹ChemAxon
Polarizability14.48 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+131.33531661259
DarkChem[M-H]-127.19831661259
DeepCCS[M+H]+127.88130932474
DeepCCS[M-H]-124.38230932474
DeepCCS[M-2H]-161.82930932474
DeepCCS[M+Na]+136.85130932474
AllCCS[M+H]+129.132859911
AllCCS[M+H-H2O]+124.532859911
AllCCS[M+NH4]+133.432859911
AllCCS[M+Na]+134.632859911
AllCCS[M-H]-127.832859911
AllCCS[M+Na-2H]-129.532859911
AllCCS[M+HCOO]-131.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.3.78 minutes32390414
Predicted by Siyang on May 30, 202212.5974 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.28 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1771.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid430.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid128.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid273.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid212.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid512.2 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 Acid457.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)174.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1002.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid329.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1170.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid399.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid302.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate433.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA292.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water84.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl 2-pyrrolecarboxylateCCOC(=O)C1=CC=CN11697.5Standard polar33892256
Ethyl 2-pyrrolecarboxylateCCOC(=O)C1=CC=CN11041.5Standard non polar33892256
Ethyl 2-pyrrolecarboxylateCCOC(=O)C1=CC=CN11218.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ethyl 2-pyrrolecarboxylate,1TMS,isomer #1CCOC(=O)C1=CC=CN1[Si](C)(C)C1324.2Semi standard non polar33892256
Ethyl 2-pyrrolecarboxylate,1TMS,isomer #1CCOC(=O)C1=CC=CN1[Si](C)(C)C1371.0Standard non polar33892256
Ethyl 2-pyrrolecarboxylate,1TMS,isomer #1CCOC(=O)C1=CC=CN1[Si](C)(C)C1671.6Standard polar33892256
Ethyl 2-pyrrolecarboxylate,1TBDMS,isomer #1CCOC(=O)C1=CC=CN1[Si](C)(C)C(C)(C)C1560.3Semi standard non polar33892256
Ethyl 2-pyrrolecarboxylate,1TBDMS,isomer #1CCOC(=O)C1=CC=CN1[Si](C)(C)C(C)(C)C1559.1Standard non polar33892256
Ethyl 2-pyrrolecarboxylate,1TBDMS,isomer #1CCOC(=O)C1=CC=CN1[Si](C)(C)C(C)(C)C1784.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 2-pyrrolecarboxylate GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9100000000-eec4f725ebc986fda0042016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 2-pyrrolecarboxylate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-pyrrolecarboxylate 10V, Positive-QTOFsplash10-0006-2900000000-cf1a102565f2cd3cf0472016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-pyrrolecarboxylate 20V, Positive-QTOFsplash10-0006-9400000000-5ed44dcb164c4b5106872016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-pyrrolecarboxylate 40V, Positive-QTOFsplash10-00kf-9000000000-7f339207e47e8b3370382016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-pyrrolecarboxylate 10V, Negative-QTOFsplash10-000l-8900000000-b3afe333b905707f12472016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-pyrrolecarboxylate 20V, Negative-QTOFsplash10-000f-9400000000-2dcda7122d0f86f3e6352016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-pyrrolecarboxylate 40V, Negative-QTOFsplash10-0297-9000000000-68cdfbc19e56cae5f7fe2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-pyrrolecarboxylate 10V, Negative-QTOFsplash10-000i-5900000000-46f0f0c16fb0d2eac0482021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-pyrrolecarboxylate 20V, Negative-QTOFsplash10-014l-9000000000-9416d85c9abe8243d7712021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-pyrrolecarboxylate 40V, Negative-QTOFsplash10-014i-9000000000-3fc7e428f79ba1518aba2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-pyrrolecarboxylate 10V, Positive-QTOFsplash10-0006-9400000000-812aac3ceb223a6aba862021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-pyrrolecarboxylate 20V, Positive-QTOFsplash10-0006-9000000000-3d1a3e1314f6f74f36dd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-pyrrolecarboxylate 40V, Positive-QTOFsplash10-002o-9000000000-fce2667da54aa489de932021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound255670
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