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Showing metabocard for Penmacric acid (HMDB0029436)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:30:24 UTC
Update Date2022-03-07 02:52:09 UTC
HMDB IDHMDB0029436
Secondary Accession Numbers
  • HMDB29436
Metabolite Identification
Common NamePenmacric acid
DescriptionPenmacric acid, also known as penmacrate, belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on Penmacric acid.
Structure
Data?1582753418
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029436 (Penmacric acid)


  Mrv0541 02241220002D          

 14 14  0  0  0  0            999 V2000
   -0.4116   -1.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8143   -1.5676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801    0.0829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373   -0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5766    0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424    0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9801    1.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475    1.3198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5766    1.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373    1.5676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9801   -0.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
Download

3D MOL for HMDB0029436 (Penmacric acid)

HMDB0029436
     RDKit          3D
Penmacric acid
 24 24  0  0  0  0  0  0  0  0999 V2000
   -1.9770   -1.8720   -0.4274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7524   -0.4087   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9385    0.2874   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129   -0.1989   -0.5087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0601    1.4416    0.5872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498   -0.1419    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406   -0.6931   -0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833    0.3439   -0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9840   -0.3320   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2032   -1.5521   -0.1769 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.4585    0.4117 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252    1.2874    0.1447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083    1.1669    0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6513    2.0556    1.1419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2847   -2.4424   -0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005   -2.1609    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294   -0.2741   -1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3643    2.2612    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732   -0.8221    1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9583   -1.6820   -0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2847   -0.7444   -1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0294    0.7006   -1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4198    1.2481    0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109    2.0733    0.4285 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
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 13  6  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
 11 23  1  0
 12 24  1  0
M  END
Download

3D SDF for HMDB0029436 (Penmacric acid)


  Mrv0541 02241220002D          

 14 14  0  0  0  0            999 V2000
   -0.4116   -1.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8143   -1.5676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801    0.0829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373   -0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5766    0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424    0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9801    1.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475    1.3198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5766    1.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373    1.5676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9801   -0.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029436

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(C1CC(NC1=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2O5/c8-4(7(13)14)2-1-3(6(11)12)9-5(2)10/h2-4H,1,8H2,(H,9,10)(H,11,12)(H,13,14)

> <INCHI_KEY>
QEFCFJFZZLNSPP-UHFFFAOYSA-N

> <FORMULA>
C7H10N2O5

> <MOLECULAR_WEIGHT>
202.1647

> <EXACT_MASS>
202.05897144

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
17.574666584465167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[amino(carboxy)methyl]-5-oxopyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-3.50

> <JCHEM_LOGP>
-4.423341973369181

> <ALOGPS_LOGS>
-0.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.560346128994158

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6584722297750085

> <JCHEM_PKA_STRONGEST_BASIC>
8.48551749637073

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
41.924400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.73e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[amino(carboxy)methyl]-5-oxopyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029436 (Penmacric acid)

HMDB0029436
     RDKit          3D
Penmacric acid
 24 24  0  0  0  0  0  0  0  0999 V2000
   -1.9770   -1.8720   -0.4274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7524   -0.4087   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9385    0.2874   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129   -0.1989   -0.5087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0601    1.4416    0.5872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498   -0.1419    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406   -0.6931   -0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833    0.3439   -0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9840   -0.3320   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2032   -1.5521   -0.1769 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.4585    0.4117 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252    1.2874    0.1447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083    1.1669    0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6513    2.0556    1.1419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2847   -2.4424   -0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005   -2.1609    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294   -0.2741   -1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3643    2.2612    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732   -0.8221    1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9583   -1.6820   -0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2847   -0.7444   -1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0294    0.7006   -1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4198    1.2481    0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109    2.0733    0.4285 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
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 13  6  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
 11 23  1  0
 12 24  1  0
M  END
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PDB for HMDB0029436 (Penmacric acid)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -0.768  -2.618   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.155  -2.002   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.387  -2.926   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      -3.696   0.155   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.310  -0.461   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.076   0.461   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.462   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.386   1.232   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.925   1.232   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.696   2.618   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       0.462   2.464   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -1.076   2.001   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.310   2.926   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.696  -0.153   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    2    4    6                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12    6   11   13                                                  
CONECT   13   12                                                            
CONECT   14    9                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0029436 (Penmacric acid)

COMPND    HMDB0029436
HETATM    1  N1  UNL     1      -1.977  -1.872  -0.427  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.752  -0.409  -0.442  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.938   0.287  -0.104  1.00  0.00           C  
HETATM    4  O1  UNL     1      -4.013  -0.199  -0.509  1.00  0.00           O  
HETATM    5  O2  UNL     1      -3.060   1.442   0.587  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.450  -0.142   0.097  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.641  -0.693  -0.765  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.783   0.344  -0.809  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.984  -0.332  -0.194  1.00  0.00           C  
HETATM   10  O3  UNL     1       3.203  -1.552  -0.177  1.00  0.00           O  
HETATM   11  O4  UNL     1       3.963   0.458   0.412  1.00  0.00           O  
HETATM   12  N2  UNL     1       1.325   1.287   0.145  1.00  0.00           N  
HETATM   13  C7  UNL     1      -0.008   1.167   0.528  1.00  0.00           C  
HETATM   14  O5  UNL     1      -0.651   2.056   1.142  1.00  0.00           O  
HETATM   15  H1  UNL     1      -1.285  -2.442  -0.888  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.101  -2.161   0.606  1.00  0.00           H  
HETATM   17  H3  UNL     1      -1.629  -0.274  -1.620  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.364   2.261   0.110  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.373  -0.822   1.069  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.958  -1.682  -0.497  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.285  -0.744  -1.846  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.029   0.701  -1.774  1.00  0.00           H  
HETATM   23  H9  UNL     1       4.420   1.248   0.132  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.011   2.073   0.428  1.00  0.00           H  
CONECT    1    2   15   16
CONECT    2    3    6   17
CONECT    3    4    4    5
CONECT    5   18
CONECT    6    7   13   19
CONECT    7    8   20   21
CONECT    8    9   12   22
CONECT    9   10   10   11
CONECT   11   23
CONECT   12   13   24
CONECT   13   14   14
END
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SMILES for HMDB0029436 (Penmacric acid)

NC(C1CC(NC1=O)C(O)=O)C(O)=O
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INCHI for HMDB0029436 (Penmacric acid)

InChI=1S/C7H10N2O5/c8-4(7(13)14)2-1-3(6(11)12)9-5(2)10/h2-4H,1,8H2,(H,9,10)(H,11,12)(H,13,14)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
PenmacrateGenerator
3-(1-Aminocarboxymethyl)-2-pyrrolidone-5-carboxylic acidHMDB
a-Amino-5-carboxy-2-oxo-3-pyrrolidineacetic acid, 9ciHMDB
4-[Amino(carboxy)methyl]-5-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylateHMDB
Penmacric acidMeSH
Chemical FormulaC7H10N2O5
Average Molecular Weight202.1647
Monoisotopic Molecular Weight202.05897144
IUPAC Name4-[amino(carboxy)methyl]-5-oxopyrrolidine-2-carboxylic acid
Traditional Name4-[amino(carboxy)methyl]-5-oxopyrrolidine-2-carboxylic acid
CAS Registry Number55297-13-7
SMILES
NC(C1CC(NC1=O)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C7H10N2O5/c8-4(7(13)14)2-1-3(6(11)12)9-5(2)10/h2-4H,1,8H2,(H,9,10)(H,11,12)(H,13,14)
InChI KeyQEFCFJFZZLNSPP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentProline and derivatives
Alternative Parents
Substituents
  • Proline or derivatives
  • Alpha-amino acid
  • Oxoproline
  • Pyrrolidine carboxylic acid
  • Pyrrolidine carboxylic acid or derivatives
  • Dicarboxylic acid or derivatives
  • Pyrrolidone
  • 2-pyrrolidone
  • Pyrrolidine
  • Carboxamide group
  • Lactam
  • Amino acid
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Azacycle
  • Organoheterocyclic compound
  • Amine
  • Organic oxide
  • Primary amine
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility490900 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility37.3 g/LALOGPS
logP-3.5ALOGPS
logP-4.4ChemAxon
logS-0.73ALOGPS
pKa (Strongest Acidic)1.66ChemAxon
pKa (Strongest Basic)8.49ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area129.72 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity41.92 m³·mol⁻¹ChemAxon
Polarizability17.57 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]+145.09231661259
DarkChem[M-H]-140.3231661259
DeepCCS[M+H]+144.27330932474
DeepCCS[M-H]-140.44530932474
DeepCCS[M-2H]-177.87830932474
DeepCCS[M+Na]+153.50230932474
AllCCS[M+H]+143.632859911
AllCCS[M+H-H2O]+139.632859911
AllCCS[M+NH4]+147.332859911
AllCCS[M+Na]+148.332859911
AllCCS[M-H]-138.332859911
AllCCS[M+Na-2H]-138.832859911
AllCCS[M+HCOO]-139.532859911

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, 2022.1.12 minutes32390414
Predicted by Siyang on May 30, 20229.8785 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20228.79 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid419.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid489.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid310.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid34.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid181.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid75.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid304.7 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 Acid226.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)897.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid593.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid41.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid777.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid202.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid283.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate656.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA494.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water447.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Penmacric acidNC(C1CC(NC1=O)C(O)=O)C(O)=O3009.3Standard polar33892256
Penmacric acidNC(C1CC(NC1=O)C(O)=O)C(O)=O1745.3Standard non polar33892256
Penmacric acidNC(C1CC(NC1=O)C(O)=O)C(O)=O2716.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Penmacric acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C1CC(C(N)C(=O)O)C(=O)N12023.2Semi standard non polar33892256
Penmacric acid,1TMS,isomer #2C[Si](C)(C)OC(=O)C(N)C1CC(C(=O)O)NC1=O2043.6Semi standard non polar33892256
Penmacric acid,1TMS,isomer #3C[Si](C)(C)NC(C(=O)O)C1CC(C(=O)O)NC1=O2080.9Semi standard non polar33892256
Penmacric acid,1TMS,isomer #4C[Si](C)(C)N1C(=O)C(C(N)C(=O)O)CC1C(=O)O2031.5Semi standard non polar33892256
Penmacric acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1CC(C(N)C(=O)O[Si](C)(C)C)C(=O)N12051.3Semi standard non polar33892256
Penmacric acid,2TMS,isomer #2C[Si](C)(C)NC(C(=O)O)C1CC(C(=O)O[Si](C)(C)C)NC1=O2089.2Semi standard non polar33892256
Penmacric acid,2TMS,isomer #3C[Si](C)(C)OC(=O)C1CC(C(N)C(=O)O)C(=O)N1[Si](C)(C)C2063.9Semi standard non polar33892256
Penmacric acid,2TMS,isomer #4C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C1CC(C(=O)O)NC1=O2095.4Semi standard non polar33892256
Penmacric acid,2TMS,isomer #5C[Si](C)(C)OC(=O)C(N)C1CC(C(=O)O)N([Si](C)(C)C)C1=O2063.5Semi standard non polar33892256
Penmacric acid,2TMS,isomer #6C[Si](C)(C)N(C(C(=O)O)C1CC(C(=O)O)NC1=O)[Si](C)(C)C2203.5Semi standard non polar33892256
Penmacric acid,2TMS,isomer #7C[Si](C)(C)NC(C(=O)O)C1CC(C(=O)O)N([Si](C)(C)C)C1=O2096.6Semi standard non polar33892256
Penmacric acid,3TMS,isomer #1C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C1CC(C(=O)O[Si](C)(C)C)NC1=O2135.0Semi standard non polar33892256
Penmacric acid,3TMS,isomer #1C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C1CC(C(=O)O[Si](C)(C)C)NC1=O2118.2Standard non polar33892256
Penmacric acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C(N)C1CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C1=O2086.3Semi standard non polar33892256
Penmacric acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C(N)C1CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C1=O2042.2Standard non polar33892256
Penmacric acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C1CC(C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N12219.5Semi standard non polar33892256
Penmacric acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C1CC(C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N12185.0Standard non polar33892256
Penmacric acid,3TMS,isomer #4C[Si](C)(C)NC(C(=O)O)C1CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C1=O2101.4Semi standard non polar33892256
Penmacric acid,3TMS,isomer #4C[Si](C)(C)NC(C(=O)O)C1CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C1=O2067.3Standard non polar33892256
Penmacric acid,3TMS,isomer #5C[Si](C)(C)OC(=O)C(C1CC(C(=O)O)NC1=O)N([Si](C)(C)C)[Si](C)(C)C2214.1Semi standard non polar33892256
Penmacric acid,3TMS,isomer #5C[Si](C)(C)OC(=O)C(C1CC(C(=O)O)NC1=O)N([Si](C)(C)C)[Si](C)(C)C2158.8Standard non polar33892256
Penmacric acid,3TMS,isomer #6C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C1CC(C(=O)O)N([Si](C)(C)C)C1=O2100.4Semi standard non polar33892256
Penmacric acid,3TMS,isomer #6C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C1CC(C(=O)O)N([Si](C)(C)C)C1=O2076.1Standard non polar33892256
Penmacric acid,3TMS,isomer #7C[Si](C)(C)N1C(=O)C(C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CC1C(=O)O2206.0Semi standard non polar33892256
Penmacric acid,3TMS,isomer #7C[Si](C)(C)N1C(=O)C(C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CC1C(=O)O2138.1Standard non polar33892256
Penmacric acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C1CC(C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N12229.3Semi standard non polar33892256
Penmacric acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C1CC(C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N12242.6Standard non polar33892256
Penmacric acid,4TMS,isomer #2C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C1CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C1=O2127.6Semi standard non polar33892256
Penmacric acid,4TMS,isomer #2C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C1CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C1=O2167.9Standard non polar33892256
Penmacric acid,4TMS,isomer #3C[Si](C)(C)OC(=O)C1CC(C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1[Si](C)(C)C2188.4Semi standard non polar33892256
Penmacric acid,4TMS,isomer #3C[Si](C)(C)OC(=O)C1CC(C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1[Si](C)(C)C2228.5Standard non polar33892256
Penmacric acid,4TMS,isomer #4C[Si](C)(C)OC(=O)C(C1CC(C(=O)O)N([Si](C)(C)C)C1=O)N([Si](C)(C)C)[Si](C)(C)C2196.8Semi standard non polar33892256
Penmacric acid,4TMS,isomer #4C[Si](C)(C)OC(=O)C(C1CC(C(=O)O)N([Si](C)(C)C)C1=O)N([Si](C)(C)C)[Si](C)(C)C2227.2Standard non polar33892256
Penmacric acid,5TMS,isomer #1C[Si](C)(C)OC(=O)C1CC(C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1[Si](C)(C)C2239.6Semi standard non polar33892256
Penmacric acid,5TMS,isomer #1C[Si](C)(C)OC(=O)C1CC(C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1[Si](C)(C)C2310.6Standard non polar33892256
Penmacric acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1CC(C(N)C(=O)O)C(=O)N12296.7Semi standard non polar33892256
Penmacric acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)C1CC(C(=O)O)NC1=O2317.7Semi standard non polar33892256
Penmacric acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(C(=O)O)C1CC(C(=O)O)NC1=O2346.0Semi standard non polar33892256
Penmacric acid,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C(=O)C(C(N)C(=O)O)CC1C(=O)O2325.9Semi standard non polar33892256
Penmacric acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1CC(C(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N12518.1Semi standard non polar33892256
Penmacric acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(C(=O)O)C1CC(C(=O)O[Si](C)(C)C(C)(C)C)NC1=O2583.7Semi standard non polar33892256
Penmacric acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1CC(C(N)C(=O)O)C(=O)N1[Si](C)(C)C(C)(C)C2536.5Semi standard non polar33892256
Penmacric acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1CC(C(=O)O)NC1=O2582.4Semi standard non polar33892256
Penmacric acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(N)C1CC(C(=O)O)N([Si](C)(C)C(C)(C)C)C1=O2570.1Semi standard non polar33892256
Penmacric acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(C(C(=O)O)C1CC(C(=O)O)NC1=O)[Si](C)(C)C(C)(C)C2653.6Semi standard non polar33892256
Penmacric acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(C(=O)O)C1CC(C(=O)O)N([Si](C)(C)C(C)(C)C)C1=O2591.0Semi standard non polar33892256
Penmacric acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1CC(C(=O)O[Si](C)(C)C(C)(C)C)NC1=O2772.2Semi standard non polar33892256
Penmacric acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1CC(C(=O)O[Si](C)(C)C(C)(C)C)NC1=O2704.7Standard non polar33892256
Penmacric acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)C1CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O2759.1Semi standard non polar33892256
Penmacric acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)C1CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O2671.5Standard non polar33892256
Penmacric acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1CC(C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N12890.2Semi standard non polar33892256
Penmacric acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1CC(C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N12765.8Standard non polar33892256
Penmacric acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(C(=O)O)C1CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O2783.5Semi standard non polar33892256
Penmacric acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(C(=O)O)C1CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O2689.3Standard non polar33892256
Penmacric acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(C1CC(C(=O)O)NC1=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2880.2Semi standard non polar33892256
Penmacric acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(C1CC(C(=O)O)NC1=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2765.2Standard non polar33892256
Penmacric acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1CC(C(=O)O)N([Si](C)(C)C(C)(C)C)C1=O2805.6Semi standard non polar33892256
Penmacric acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1CC(C(=O)O)N([Si](C)(C)C(C)(C)C)C1=O2684.4Standard non polar33892256
Penmacric acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N1C(=O)C(C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1C(=O)O2893.4Semi standard non polar33892256
Penmacric acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N1C(=O)C(C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1C(=O)O2746.4Standard non polar33892256
Penmacric acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1CC(C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N13076.0Semi standard non polar33892256
Penmacric acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1CC(C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N12970.2Standard non polar33892256
Penmacric acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O2988.4Semi standard non polar33892256
Penmacric acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O2930.8Standard non polar33892256
Penmacric acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1CC(C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C3108.7Semi standard non polar33892256
Penmacric acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1CC(C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C2992.8Standard non polar33892256
Penmacric acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(C1CC(C(=O)O)N([Si](C)(C)C(C)(C)C)C1=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3121.2Semi standard non polar33892256
Penmacric acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(C1CC(C(=O)O)N([Si](C)(C)C(C)(C)C)C1=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2994.8Standard non polar33892256
Penmacric acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1CC(C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C3309.2Semi standard non polar33892256
Penmacric acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1CC(C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C3218.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Penmacric acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0btc-7900000000-f0c0a520d46e0d9aece72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Penmacric acid GC-MS (2 TMS) - 70eV, Positivesplash10-00di-9444000000-3c7179cd697bf4eb67972017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Penmacric 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 - Penmacric acid 10V, Positive-QTOFsplash10-0a4r-0910000000-3600072b9506a8a1bde82015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Penmacric acid 20V, Positive-QTOFsplash10-0bt9-1900000000-a2d5df2e0c14e36c89fd2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Penmacric acid 40V, Positive-QTOFsplash10-03e9-9800000000-0beb1edaa0123037564b2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Penmacric acid 10V, Negative-QTOFsplash10-0udi-2970000000-b9a25352f198cb20d40b2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Penmacric acid 20V, Negative-QTOFsplash10-00e9-7910000000-b74949b56d8634b250a82015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Penmacric acid 40V, Negative-QTOFsplash10-008c-9300000000-f68d59acd2ce97d155a62015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Penmacric acid 10V, Negative-QTOFsplash10-0udi-1790000000-96dad59716dce53571df2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Penmacric acid 20V, Negative-QTOFsplash10-0fai-7920000000-64b4b807d7d06bd53cb42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Penmacric acid 40V, Negative-QTOFsplash10-001i-9000000000-5fc4820445e40630b47c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Penmacric acid 10V, Positive-QTOFsplash10-0zg0-0940000000-fe1282e64d0f4785a9ed2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Penmacric acid 20V, Positive-QTOFsplash10-001l-4900000000-1a4e8cc602f25efc64e12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Penmacric acid 40V, Positive-QTOFsplash10-001i-9300000000-36a9ff50dde59065a0022021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart 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 IDFDB000541
KNApSAcK IDC00054402
Chemspider ID471952
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5231917
PDB IDNot Available
ChEBI ID167964
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1809461
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.. .