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Showing metabocard for Pyrocoll (HMDB0033163)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:54:07 UTC
Update Date2023-02-21 17:23:11 UTC
HMDB IDHMDB0033163
Secondary Accession Numbers
  • HMDB33163
Metabolite Identification
Common NamePyrocoll
DescriptionPyrocoll belongs to the class of organic compounds known as pyrrolopyrazines. Pyrrolopyrazines are compounds containing a pyrrolopyrazine moiety, which consists of a pyrrole ring fused to a pyrazine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyrazine is a 6-membered ring consisting of six carbon atoms and two nitrogen centers at ring positions 1 and 4. Based on a literature review a small amount of articles have been published on Pyrocoll.
Structure
Data?1677000191
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033163 (Pyrocoll)


  Mrv0541 05061306572D          

 14 16  0  0  0  0            999 V2000
    5.2629    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7780    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7780   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
M  END
Download

3D MOL for HMDB0033163 (Pyrocoll)

HMDB0033163
     RDKit          3D
Pyrocoll
 20 22  0  0  0  0  0  0  0  0999 V2000
    0.1085   -2.4310    0.9265 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335   -1.2498    0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056   -0.5942    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524   -0.9680    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3108    0.0902   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    1.0836   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636    0.6646   -0.3348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0484    1.2474   -0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0827    2.4399   -0.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278    0.6051   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.9913   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155   -0.0643    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4487   -1.0807    0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714   -0.6668    0.3362 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087   -1.9331    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4005    0.0781   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106    2.0468   -0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9277    1.9482   -0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3892   -0.1468    0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512   -2.0605    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  2  1  0
  7  3  1  0
 14 10  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
 11 18  1  0
 12 19  1  0
 13 20  1  0
M  END
Download

3D SDF for HMDB0033163 (Pyrocoll)


  Mrv0541 05061306572D          

 14 16  0  0  0  0            999 V2000
    5.2629    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7780    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7780   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033163

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1N2C=CC=C2C(=O)N2C=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H6N2O2/c13-9-7-3-1-5-11(7)10(14)8-4-2-6-12(8)9/h1-6H

> <INCHI_KEY>
USCZWOZHDDOBHQ-UHFFFAOYSA-N

> <FORMULA>
C10H6N2O2

> <MOLECULAR_WEIGHT>
186.1668

> <EXACT_MASS>
186.042927446

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.802503398065202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,7-diazatricyclo[7.3.0.0³,⁷]dodeca-3,5,9,11-tetraene-2,8-dione

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
0.34773756799999983

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.228897743629258

> <JCHEM_POLAR_SURFACE_AREA>
44

> <JCHEM_REFRACTIVITY>
49.15420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,7-diazatricyclo[7.3.0.0³,⁷]dodeca-3,5,9,11-tetraene-2,8-dione

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0033163 (Pyrocoll)

HMDB0033163
     RDKit          3D
Pyrocoll
 20 22  0  0  0  0  0  0  0  0999 V2000
    0.1085   -2.4310    0.9265 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335   -1.2498    0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056   -0.5942    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524   -0.9680    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3108    0.0902   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    1.0836   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636    0.6646   -0.3348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0484    1.2474   -0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0827    2.4399   -0.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278    0.6051   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.9913   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155   -0.0643    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4487   -1.0807    0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714   -0.6668    0.3362 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087   -1.9331    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4005    0.0781   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106    2.0468   -0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9277    1.9482   -0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3892   -0.1468    0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512   -2.0605    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  2  1  0
  7  3  1  0
 14 10  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
 11 18  1  0
 12 19  1  0
 13 20  1  0
M  END
Download

PDB for HMDB0033163 (Pyrocoll)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.824   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.919   2.016   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.919  -0.476   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       7.454   0.000   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       4.787   1.540   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       6.121   3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.121  -2.310   0.000  0.00  0.00           O+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    1   11                                                       
CONECT    6    2   12                                                       
CONECT    7    3    9   11                                                  
CONECT    8    4   10   12                                                  
CONECT    9    7   12   13                                                  
CONECT   10    8   11   14                                                  
CONECT   11    5    7   10                                                  
CONECT   12    6    8    9                                                  
CONECT   13    9                                                            
CONECT   14   10                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   32    0
END
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3D PDB for HMDB0033163 (Pyrocoll)

COMPND    HMDB0033163
HETATM    1  O1  UNL     1       0.108  -2.431   0.927  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.033  -1.250   0.478  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.206  -0.594   0.146  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.552  -0.968   0.198  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.311   0.090  -0.261  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.424   1.084  -0.582  1.00  0.00           C  
HETATM    7  N1  UNL     1       1.164   0.665  -0.335  1.00  0.00           N  
HETATM    8  C6  UNL     1      -0.048   1.247  -0.476  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.083   2.440  -0.932  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.228   0.605  -0.149  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.556   0.991  -0.206  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.315  -0.064   0.251  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.449  -1.081   0.582  1.00  0.00           C  
HETATM   14  N2  UNL     1      -1.171  -0.667   0.336  1.00  0.00           N  
HETATM   15  H1  UNL     1       2.909  -1.933   0.544  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.400   0.078  -0.331  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.711   2.047  -0.971  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.928   1.948  -0.548  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.389  -0.147   0.356  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.651  -2.060   0.973  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   14
CONECT    3    4    4    7
CONECT    4    5   15
CONECT    5    6    6   16
CONECT    6    7   17
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   11   14
CONECT   11   12   18
CONECT   12   13   13   19
CONECT   13   14   20
END
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SMILES for HMDB0033163 (Pyrocoll)

O=C1N2C=CC=C2C(=O)N2C=CC=C12
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INCHI for HMDB0033163 (Pyrocoll)

InChI=1S/C10H6N2O2/c13-9-7-3-1-5-11(7)10(14)8-4-2-6-12(8)9/h1-6H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
PyrocollMeSH
Chemical FormulaC10H6N2O2
Average Molecular Weight186.1668
Monoisotopic Molecular Weight186.042927446
IUPAC Name1,7-diazatricyclo[7.3.0.0³,⁷]dodeca-3,5,9,11-tetraene-2,8-dione
Traditional Name1,7-diazatricyclo[7.3.0.0³,⁷]dodeca-3,5,9,11-tetraene-2,8-dione
CAS Registry Number484-73-1
SMILES
O=C1N2C=CC=C2C(=O)N2C=CC=C12
InChI Identifier
InChI=1S/C10H6N2O2/c13-9-7-3-1-5-11(7)10(14)8-4-2-6-12(8)9/h1-6H
InChI KeyUSCZWOZHDDOBHQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolopyrazines. Pyrrolopyrazines are compounds containing a pyrrolopyrazine moiety, which consists of a pyrrole ring fused to a pyrazine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyrazine is a 6-membered ring consisting of six carbon atoms and two nitrogen centers at ring positions 1 and 4.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolopyrazines
Sub ClassNot Available
Direct ParentPyrrolopyrazines
Alternative Parents
Substituents
  • Pyrrolopyrazine
  • Pyrazine
  • Heteroaromatic compound
  • Pyrrole
  • Lactam
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point272 - 273 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.15 g/LALOGPS
logP1.91ALOGPS
logP0.35ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area44 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity49.15 m³·mol⁻¹ChemAxon
Polarizability17.8 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+140.431661259
DarkChem[M-H]-139.28431661259
DeepCCS[M-2H]-166.43330932474
DeepCCS[M+Na]+141.07130932474
AllCCS[M+H]+137.232859911
AllCCS[M+H-H2O]+132.732859911
AllCCS[M+NH4]+141.332859911
AllCCS[M+Na]+142.532859911
AllCCS[M-H]-138.232859911
AllCCS[M+Na-2H]-137.932859911
AllCCS[M+HCOO]-137.732859911

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, 2022.3.28 minutes32390414
Predicted by Siyang on May 30, 20229.9767 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.2 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1162.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid326.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid99.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid203.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid80.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid290.2 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 Acid482.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)203.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid757.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid267.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1229.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid234.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid238.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate473.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA331.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water90.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PyrocollO=C1N2C=CC=C2C(=O)N2C=CC=C122199.3Standard polar33892256
PyrocollO=C1N2C=CC=C2C(=O)N2C=CC=C121899.7Standard non polar33892256
PyrocollO=C1N2C=CC=C2C(=O)N2C=CC=C122324.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pyrocoll GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-4e24fcf3632b6b076c612017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyrocoll 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 - Pyrocoll 10V, Positive-QTOFsplash10-000i-0900000000-ed1d81a5c47e2c57f5422016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrocoll 20V, Positive-QTOFsplash10-000i-0900000000-ed1d81a5c47e2c57f5422016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrocoll 40V, Positive-QTOFsplash10-000i-2900000000-90aa72533a42099f3f612016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrocoll 10V, Negative-QTOFsplash10-000i-0900000000-83c37539462c7810c7a92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrocoll 20V, Negative-QTOFsplash10-000i-0900000000-83c37539462c7810c7a92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrocoll 40V, Negative-QTOFsplash10-000f-9400000000-145e6e36a8623f35c4432016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrocoll 10V, Negative-QTOFsplash10-000i-0900000000-60c70f35105af6eba8362021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrocoll 20V, Negative-QTOFsplash10-000i-0900000000-60c70f35105af6eba8362021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrocoll 40V, Negative-QTOFsplash10-000i-0900000000-60c70f35105af6eba8362021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrocoll 10V, Positive-QTOFsplash10-000i-0900000000-708ca51dc8b3ae96429b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrocoll 20V, Positive-QTOFsplash10-000i-0900000000-708ca51dc8b3ae96429b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrocoll 40V, Positive-QTOFsplash10-0006-9000000000-4e54d4b7a7a8523421bb2021-09-22Wishart 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+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB011170
KNApSAcK IDNot Available
Chemspider ID8417014
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10241527
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1833551
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .