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Showing metabocard for Poppy acid (HMDB0033695)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:27:03 UTC
Update Date2023-02-21 17:23:30 UTC
HMDB IDHMDB0033695
Secondary Accession Numbers
  • HMDB33695
Metabolite Identification
Common NamePoppy acid
DescriptionPoppy acid belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. Based on a literature review very few articles have been published on Poppy acid.
Structure
Data?1677000210
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033695 (Poppy acid)


  Mrv0541 05061307172D          

 14 14  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  2  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
 14  3  1  0  0  0  0
 14  5  1  0  0  0  0
M  END
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3D MOL for HMDB0033695 (Poppy acid)

HMDB0033695
     RDKit          3D
Poppy acid
 18 18  0  0  0  0  0  0  0  0999 V2000
   -3.4806    1.2989    0.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7494    0.2984    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2686   -0.9669    0.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116    0.4640    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7361    1.7351    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068    1.8965   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1837    3.0228   -0.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295    0.7479    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7726    0.9488   -0.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.4692    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083   -1.6966    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8406   -1.6569    0.0785 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747   -2.9408    0.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5051   -0.5553    0.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5366   -1.5187   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896    2.6080    0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581    0.3847   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783   -3.6008   -0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14  4  1  0
  3 15  1  0
  5 16  1  0
  9 17  1  0
 13 18  1  0
M  END
Download

3D SDF for HMDB0033695 (Poppy acid)


  Mrv0541 05061307172D          

 14 14  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  2  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
 14  3  1  0  0  0  0
 14  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033695

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC(=O)C(O)=C(O1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13)

> <INCHI_KEY>
ZEGRKMXCOCRTCS-UHFFFAOYSA-N

> <FORMULA>
C7H4O7

> <MOLECULAR_WEIGHT>
200.1025

> <EXACT_MASS>
199.995702482

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
15.80718900350467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-4-oxo-4H-pyran-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-0.4003917926666667

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.637411580736235

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.689774939113919

> <JCHEM_PKA_STRONGEST_BASIC>
-4.826971488306953

> <JCHEM_POLAR_SURFACE_AREA>
121.13

> <JCHEM_REFRACTIVITY>
42.51350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-4-oxopyran-2,6-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0033695 (Poppy acid)

HMDB0033695
     RDKit          3D
Poppy acid
 18 18  0  0  0  0  0  0  0  0999 V2000
   -3.4806    1.2989    0.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7494    0.2984    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2686   -0.9669    0.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116    0.4640    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7361    1.7351    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068    1.8965   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1837    3.0228   -0.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295    0.7479    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7726    0.9488   -0.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.4692    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083   -1.6966    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8406   -1.6569    0.0785 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747   -2.9408    0.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5051   -0.5553    0.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5366   -1.5187   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896    2.6080    0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581    0.3847   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783   -3.6008   -0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14  4  1  0
  3 15  1  0
  5 16  1  0
  9 17  1  0
 13 18  1  0
M  END
Download

PDB for HMDB0033695 (Poppy acid)

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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4    8                                                  
CONECT    3    1    6   14                                                  
CONECT    4    2    5    9                                                  
CONECT    5    4    7   14                                                  
CONECT    6    3   10   11                                                  
CONECT    7    5   12   13                                                  
CONECT    8    2                                                            
CONECT    9    4                                                            
CONECT   10    6                                                            
CONECT   11    6                                                            
CONECT   12    7                                                            
CONECT   13    7                                                            
CONECT   14    3    5                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0033695 (Poppy acid)

COMPND    HMDB0033695
HETATM    1  O1  UNL     1      -3.481   1.299   0.134  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.749   0.298   0.154  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.269  -0.967   0.220  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.312   0.464   0.108  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.736   1.735   0.041  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.607   1.896  -0.003  1.00  0.00           C  
HETATM    7  O3  UNL     1       1.184   3.023  -0.064  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.430   0.748   0.021  1.00  0.00           C  
HETATM    9  O4  UNL     1       2.773   0.949  -0.024  1.00  0.00           O  
HETATM   10  C6  UNL     1       0.825  -0.469   0.086  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.608  -1.697   0.114  1.00  0.00           C  
HETATM   12  O5  UNL     1       2.841  -1.657   0.078  1.00  0.00           O  
HETATM   13  O6  UNL     1       0.975  -2.941   0.182  1.00  0.00           O  
HETATM   14  O7  UNL     1      -0.505  -0.555   0.127  1.00  0.00           O  
HETATM   15  H1  UNL     1      -3.537  -1.519  -0.609  1.00  0.00           H  
HETATM   16  H2  UNL     1      -1.390   2.608   0.024  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.558   0.385  -0.024  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.178  -3.601  -0.567  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   15
CONECT    4    5    5   14
CONECT    5    6   16
CONECT    6    7    7    8
CONECT    8    9   10   10
CONECT    9   17
CONECT   10   11   14
CONECT   11   12   12   13
CONECT   13   18
END
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SMILES for HMDB0033695 (Poppy acid)

OC(=O)C1=CC(=O)C(O)=C(O1)C(O)=O
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INCHI for HMDB0033695 (Poppy acid)

InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Poppy acidKEGG
3-Hydroxy-4-oxopyran-2,6-dicarboxylateGenerator, HMDB
3-Hydroxy-4-oxo-4H-pyran-2,6-dicarboxylic acidHMDB
3-Hydroxy-4-pyrone-2,6-dicarboxylic acidHMDB
Meconic acidHMDB
Opium acidHMDB
MeconateGenerator
Chemical FormulaC7H4O7
Average Molecular Weight200.1025
Monoisotopic Molecular Weight199.995702482
IUPAC Name3-hydroxy-4-oxo-4H-pyran-2,6-dicarboxylic acid
Traditional Name3-hydroxy-4-oxopyran-2,6-dicarboxylic acid
CAS Registry Number497-59-6
SMILES
OC(=O)C1=CC(=O)C(O)=C(O1)C(O)=O
InChI Identifier
InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13)
InChI KeyZEGRKMXCOCRTCS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrans
Sub ClassPyranones and derivatives
Direct ParentPyranones and derivatives
Alternative Parents
Substituents
  • Pyranone
  • Dicarboxylic acid or derivatives
  • Heteroaromatic compound
  • Vinylogous acid
  • Cyclic ketone
  • Oxacycle
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point270 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility8.4 mg/mL at 25 °CNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.07 g/LALOGPS
logP-0.2ALOGPS
logP-0.4ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)1.69ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area121.13 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.51 m³·mol⁻¹ChemAxon
Polarizability15.81 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]+146.21131661259
DarkChem[M-H]-138.5231661259
DeepCCS[M+H]+135.84330932474
DeepCCS[M-H]-133.44830932474
DeepCCS[M-2H]-168.61830932474
DeepCCS[M+Na]+143.76430932474
AllCCS[M+H]+140.932859911
AllCCS[M+H-H2O]+136.632859911
AllCCS[M+NH4]+144.832859911
AllCCS[M+Na]+146.032859911
AllCCS[M-H]-132.632859911
AllCCS[M+Na-2H]-133.032859911
AllCCS[M+HCOO]-133.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Poppy acidOC(=O)C1=CC(=O)C(O)=C(O1)C(O)=O2091.4Standard polar33892256
Poppy acidOC(=O)C1=CC(=O)C(O)=C(O1)C(O)=O1460.7Standard non polar33892256
Poppy acidOC(=O)C1=CC(=O)C(O)=C(O1)C(O)=O1824.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Poppy acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC(=O)C(O)=C(C(=O)O)O11957.8Semi standard non polar33892256
Poppy acid,1TMS,isomer #2C[Si](C)(C)OC1=C(C(=O)O)OC(C(=O)O)=CC1=O2011.2Semi standard non polar33892256
Poppy acid,1TMS,isomer #3C[Si](C)(C)OC(=O)C1=C(O)C(=O)C=C(C(=O)O)O11957.5Semi standard non polar33892256
Poppy acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC(=O)C(O[Si](C)(C)C)=C(C(=O)O)O11994.3Semi standard non polar33892256
Poppy acid,2TMS,isomer #2C[Si](C)(C)OC(=O)C1=CC(=O)C(O)=C(C(=O)O[Si](C)(C)C)O11976.0Semi standard non polar33892256
Poppy acid,2TMS,isomer #3C[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C)C(=O)C=C(C(=O)O)O12019.6Semi standard non polar33892256
Poppy acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC(=O)C(O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)O12039.8Semi standard non polar33892256
Poppy acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)C(O)=C(C(=O)O)O12266.3Semi standard non polar33892256
Poppy acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=C(C(=O)O)OC(C(=O)O)=CC1=O2264.6Semi standard non polar33892256
Poppy acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1=C(O)C(=O)C=C(C(=O)O)O12234.1Semi standard non polar33892256
Poppy acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)O)O12526.0Semi standard non polar33892256
Poppy acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)C(O)=C(C(=O)O[Si](C)(C)C(C)(C)C)O12491.5Semi standard non polar33892256
Poppy acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(=O)C=C(C(=O)O)O12523.1Semi standard non polar33892256
Poppy acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)O[Si](C)(C)C(C)(C)C)O12739.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Poppy acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0561-4900000000-f5e8bbaabc7cec73820a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Poppy acid GC-MS (3 TMS) - 70eV, Positivesplash10-00dm-9347200000-fe35c5a7d7c550a845a62017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Poppy acid 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 - Poppy acid 10V, Positive-QTOFsplash10-0ue9-0890000000-725ed2fb6cffdc5b8c9a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Poppy acid 20V, Positive-QTOFsplash10-0f89-0940000000-30e0d5ee24bef5e44a6c2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Poppy acid 40V, Positive-QTOFsplash10-066r-9500000000-8ff6afe220048a6894752015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Poppy acid 10V, Negative-QTOFsplash10-0002-0900000000-602800576ee9d46049282015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Poppy acid 20V, Negative-QTOFsplash10-0udi-1900000000-d07716f0fb1c802add0f2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Poppy acid 40V, Negative-QTOFsplash10-03yi-9600000000-63616e78fb350b3583de2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Poppy acid 10V, Negative-QTOFsplash10-0ik9-0900000000-85a39ff4758407ec88322021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Poppy acid 20V, Negative-QTOFsplash10-03di-0900000000-668a8ae5670aa7a819ad2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Poppy acid 40V, Negative-QTOFsplash10-0w29-9500000000-08d5dbf8c2b0ca7ba0af2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Poppy acid 10V, Positive-QTOFsplash10-001r-0900000000-cf81589bfc69f01262cd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Poppy acid 20V, Positive-QTOFsplash10-0019-0910000000-43c11e3a5468446b10f82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Poppy acid 40V, Positive-QTOFsplash10-0540-9000000000-747a064f4e27732823d82021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 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 IDFDB011804
KNApSAcK IDC00051519
Chemspider ID10465112
KEGG Compound IDC20209
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMeconic acid
METLIN IDNot Available
PubChem Compound10347
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 References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .