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Showing metabocard for L,L-Cyclo(prolylalanyl) (HMDB0303321)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 01:01:22 UTC
Update Date2021-09-24 01:01:22 UTC
HMDB IDHMDB0303321
Secondary Accession NumbersNone
Metabolite Identification
Common NameL,L-Cyclo(prolylalanyl)
Description1-hydroxy-3-methyl-3H,4H,6H,7H,8H,8aH-pyrrolo[1,2-a]pyrazin-4-one belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Based on a literature review very few articles have been published on 1-hydroxy-3-methyl-3H,4H,6H,7H,8H,8aH-pyrrolo[1,2-a]pyrazin-4-one.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303321 (L,L-Cyclo(prolylalanyl))


  Mrv0541 02241208132D          

 12 13  0  0  0  0            999 V2000
   -0.2471    1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896   -0.4121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371   -0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371    0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121    0.4121    0.0000 N   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 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303321 (L,L-Cyclo(prolylalanyl))

HMDB0303321
     RDKit          3D
L,L-Cyclo(prolylalanyl)
 24 25  0  0  0  0  0  0  0  0999 V2000
   -3.1999    0.7939    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466    0.1616   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -1.0512    0.4058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3070   -1.6046    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603   -2.6942    0.8678 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -0.8844   -0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240   -1.1078    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    0.2283   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305    1.2010    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153    0.5466   -0.1746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7895    1.0735   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198    2.3268   -0.5059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5228    1.5738   -0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9669   -0.0063    0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520    1.2480    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0898   -0.1784   -1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3567   -1.4695    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6991   -1.0796   -1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1390   -1.1686    1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537   -1.9586   -0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917    0.2530   -1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7495    0.3431    0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142    1.2503    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526    2.2032   -0.2378 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11  2  1  0
 10  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
M  END
Download

3D SDF for HMDB0303321 (L,L-Cyclo(prolylalanyl))


  Mrv0541 02241208132D          

 12 13  0  0  0  0            999 V2000
   -0.2471    1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896   -0.4121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371   -0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371    0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121    0.4121    0.0000 N   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 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303321

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1NC(=O)C2CCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O2/c1-5-8(12)10-4-2-3-6(10)7(11)9-5/h5-6H,2-4H2,1H3,(H,9,11)

> <INCHI_KEY>
WSLYCILIEOFQPK-UHFFFAOYSA-N

> <FORMULA>
C8H12N2O2

> <MOLECULAR_WEIGHT>
168.1931

> <EXACT_MASS>
168.089877638

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.07875948617322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione

> <ALOGPS_LOGP>
-1.06

> <JCHEM_LOGP>
-0.800372417

> <ALOGPS_LOGS>
0.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.275178729994186

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9782069535518763

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
42.2839

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-hexahydropyrrolo[1,2-a]piperazine-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303321 (L,L-Cyclo(prolylalanyl))

HMDB0303321
     RDKit          3D
L,L-Cyclo(prolylalanyl)
 24 25  0  0  0  0  0  0  0  0999 V2000
   -3.1999    0.7939    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466    0.1616   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -1.0512    0.4058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3070   -1.6046    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603   -2.6942    0.8678 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -0.8844   -0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240   -1.1078    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    0.2283   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305    1.2010    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153    0.5466   -0.1746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7895    1.0735   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198    2.3268   -0.5059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5228    1.5738   -0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9669   -0.0063    0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520    1.2480    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0898   -0.1784   -1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3567   -1.4695    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6991   -1.0796   -1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1390   -1.1686    1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537   -1.9586   -0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917    0.2530   -1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7495    0.3431    0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142    1.2503    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526    2.2032   -0.2378 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11  2  1  0
 10  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
M  END
Download

PDB for HMDB0303321 (L,L-Cyclo(prolylalanyl))

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      -0.461   3.079   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.461   1.539   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.847   0.769   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.233   1.539   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -1.847  -0.769   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -0.461  -1.539   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.615  -3.079   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.769  -0.769   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.309  -1.231   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.233   0.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.309   1.231   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.769   0.769   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    2    8   11                                                  
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for HMDB0303321 (L,L-Cyclo(prolylalanyl))

COMPND    HMDB0303321
HETATM    1  C1  UNL     1      -3.200   0.794   0.208  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.947   0.162  -0.351  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.600  -1.051   0.406  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.307  -1.605   0.323  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.060  -2.694   0.868  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.744  -0.884  -0.410  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.124  -1.108   0.104  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.797   0.228  -0.240  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.730   1.201   0.218  1.00  0.00           C  
HETATM   10  N2  UNL     1       0.515   0.547  -0.175  1.00  0.00           N  
HETATM   11  C8  UNL     1      -0.790   1.073  -0.351  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.920   2.327  -0.506  1.00  0.00           O  
HETATM   13  H1  UNL     1      -3.523   1.574  -0.503  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.967  -0.006   0.270  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.952   1.248   1.174  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.090  -0.178  -1.411  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.357  -1.469   0.997  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.699  -1.080  -1.501  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.139  -1.169   1.213  1.00  0.00           H  
HETATM   20  H8  UNL     1       2.654  -1.959  -0.365  1.00  0.00           H  
HETATM   21  H9  UNL     1       2.892   0.253  -1.361  1.00  0.00           H  
HETATM   22  H10 UNL     1       3.750   0.343   0.277  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.814   1.250   1.331  1.00  0.00           H  
HETATM   24  H12 UNL     1       1.853   2.203  -0.238  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   11   16
CONECT    3    4   17
CONECT    4    5    5    6
CONECT    6    7   10   18
CONECT    7    8   19   20
CONECT    8    9   21   22
CONECT    9   10   23   24
CONECT   10   11
CONECT   11   12   12
END
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SMILES for HMDB0303321 (L,L-Cyclo(prolylalanyl))

CC1NC(=O)C2CCCN2C1=O
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INCHI for HMDB0303321 (L,L-Cyclo(prolylalanyl))

InChI=1S/C8H12N2O2/c1-5-8(12)10-4-2-3-6(10)7(11)9-5/h5-6H,2-4H2,1H3,(H,9,11)
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H12N2O2
Average Molecular Weight168.1931
Monoisotopic Molecular Weight168.089877638
IUPAC Name3-methyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione
Traditional Name3-methyl-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
CAS Registry NumberNot Available
SMILES
CC1NC(=O)C2CCCN2C1=O
InChI Identifier
InChI=1S/C8H12N2O2/c1-5-8(12)10-4-2-3-6(10)7(11)9-5/h5-6H,2-4H2,1H3,(H,9,11)
InChI KeyWSLYCILIEOFQPK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
  • Dioxopiperazine
  • 2,5-dioxopiperazine
  • N-alkylpiperazine
  • 1,4-diazinane
  • Piperazine
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Lactam
  • Secondary carboxylic acid amide
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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
logP-1.1ALOGPS
logP-0.8ChemAxon
logS0.08ALOGPS
pKa (Strongest Acidic)11.28ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.41 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity42.28 m³·mol⁻¹ChemAxon
Polarizability17.08 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+136.11432859911
AllCCS[M+H-H2O]+131.69732859911
AllCCS[M+Na]+141.41832859911
AllCCS[M+NH4]+140.2332859911
AllCCS[M-H]-134.72332859911
AllCCS[M+Na-2H]-135.42632859911
AllCCS[M+HCOO]-136.26932859911
DeepCCS[M+H]+135.56630932474
DeepCCS[M-H]-132.38430932474
DeepCCS[M-2H]-169.29430932474
DeepCCS[M+Na]+144.58730932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
L,L-Cyclo(prolylalanyl),1TMS,isomer #1CC1C(=O)N2CCCC2C(=O)N1[Si](C)(C)C1688.6Semi standard non polar33892256
L,L-Cyclo(prolylalanyl),1TMS,isomer #1CC1C(=O)N2CCCC2C(=O)N1[Si](C)(C)C1662.0Standard non polar33892256
L,L-Cyclo(prolylalanyl),1TMS,isomer #1CC1C(=O)N2CCCC2C(=O)N1[Si](C)(C)C2315.7Standard polar33892256
L,L-Cyclo(prolylalanyl),1TBDMS,isomer #1CC1C(=O)N2CCCC2C(=O)N1[Si](C)(C)C(C)(C)C1912.5Semi standard non polar33892256
L,L-Cyclo(prolylalanyl),1TBDMS,isomer #1CC1C(=O)N2CCCC2C(=O)N1[Si](C)(C)C(C)(C)C1941.3Standard non polar33892256
L,L-Cyclo(prolylalanyl),1TBDMS,isomer #1CC1C(=O)N2CCCC2C(=O)N1[Si](C)(C)C(C)(C)C2483.8Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L,L-Cyclo(prolylalanyl) 10V, Positive-QTOFsplash10-014i-0900000000-a2cd068c6617a288f1df2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L,L-Cyclo(prolylalanyl) 20V, Positive-QTOFsplash10-014i-1900000000-40f28dc9f86ae17729bc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L,L-Cyclo(prolylalanyl) 40V, Positive-QTOFsplash10-006x-9000000000-f7cbd3763ff3cb1fd9f72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L,L-Cyclo(prolylalanyl) 10V, Negative-QTOFsplash10-014i-0900000000-e39a28729e2dc873f39f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L,L-Cyclo(prolylalanyl) 20V, Negative-QTOFsplash10-00kf-9300000000-0b7dada5f44669dcd6f42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L,L-Cyclo(prolylalanyl) 40V, Negative-QTOFsplash10-0006-9000000000-fca6d955937e4cb7b5b32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L,L-Cyclo(prolylalanyl) 10V, Positive-QTOFsplash10-014i-0900000000-b7782f14cd18c0222cf22021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L,L-Cyclo(prolylalanyl) 20V, Positive-QTOFsplash10-014i-5900000000-d0e1dab0ace695c9b5622021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L,L-Cyclo(prolylalanyl) 40V, Positive-QTOFsplash10-0096-9300000000-2901571187b841908ffb2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L,L-Cyclo(prolylalanyl) 10V, Negative-QTOFsplash10-014i-0900000000-8bb895dc74479c7e2fcc2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L,L-Cyclo(prolylalanyl) 20V, Negative-QTOFsplash10-014l-6900000000-a3934ec085a4843bfa0d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L,L-Cyclo(prolylalanyl) 40V, Negative-QTOFsplash10-00kf-9200000000-117a727e9daf9eb9784d2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010658
KNApSAcK IDNot Available
Chemspider ID4934364
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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