Hmdb loader

Showing metabocard for S-Prenyl-L-cysteine (HMDB0012286)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-04-06 16:22:21 UTC
Update Date2023-02-21 17:17:47 UTC
HMDB IDHMDB0012286
Secondary Accession Numbers
  • HMDB12286
Metabolite Identification
Common NameS-Prenyl-L-cysteine
DescriptionS-Prenyl-L-cysteine is catalysed by prenylcysteine oxidase to form L-cysteine.A flavoprotein (FAD). Cleaves the thioether bond of S-prenyl-L-cysteines, such as S-farnesylcysteine and S-geranylgeranylcysteine. N-Acetyl-prenylcysteine and. prenylcysteinyl peptides are not substrates. This reaction may represent the final. step in the degradation of prenylated proteins in mammalian tissues. The enzyme is originally thought to be a simple lyase so it had been classified as. EC 4.4.1.18.
Structure
Data?1676999867
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012286 (S-Prenyl-L-cysteine)


  Mrv0541 02241203542D          

 12 11  0  0  0  0            999 V2000
   12.8365  -13.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6615  -13.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0740  -13.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0740  -12.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8990  -12.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3115  -11.6433    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.1365  -11.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5490  -10.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3740  -10.9294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1365  -10.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5490   -9.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3115  -10.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0012286 (S-Prenyl-L-cysteine)

HMDB0012286
     RDKit          3D
S-Prenyl-L-cysteine
 27 26  0  0  0  0  0  0  0  0999 V2000
    2.4012    1.0105   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8242   -0.0135    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963    0.0658    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.9248    0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6093   -1.1313    0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1275    0.0007   -0.8176 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8846   -0.3968   -0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6387   -0.1234    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991    1.2870    0.6152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0553   -0.4910    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3600   -1.6737   -0.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0387    0.4564    0.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1026    0.5036   -1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2636    1.6704   -1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6624    1.7360   -0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4585    1.0185    0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9333   -0.0534   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4871   -0.7501    1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5299   -1.6100    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0598   -0.9628    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745   -2.2044    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0266   -1.4665   -1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378    0.2304   -1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526   -0.7121    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214    1.3656    1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915    1.8040   -0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9145    1.3651   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 12 27  1  0
M  END
Download

3D SDF for HMDB0012286 (S-Prenyl-L-cysteine)


  Mrv0541 02241203542D          

 12 11  0  0  0  0            999 V2000
   12.8365  -13.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6615  -13.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0740  -13.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0740  -12.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8990  -12.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3115  -11.6433    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.1365  -11.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5490  -10.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3740  -10.9294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1365  -10.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5490   -9.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3115  -10.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012286

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCSCC(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO2S/c1-6(2)3-4-12-5-7(9)8(10)11/h3,7H,4-5,9H2,1-2H3,(H,10,11)

> <INCHI_KEY>
ULHWZNASVJIOEM-UHFFFAOYSA-N

> <FORMULA>
C8H15NO2S

> <MOLECULAR_WEIGHT>
189.275

> <EXACT_MASS>
189.082349419

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.168924830996062

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-[(3-methylbut-2-en-1-yl)sulfanyl]propanoic acid

> <ALOGPS_LOGP>
-1.27

> <JCHEM_LOGP>
-1.1463950976933306

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.664139293863836

> <JCHEM_PKA_STRONGEST_BASIC>
9.137263113678289

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
52.042

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-[(3-methylbut-2-en-1-yl)sulfanyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0012286 (S-Prenyl-L-cysteine)

HMDB0012286
     RDKit          3D
S-Prenyl-L-cysteine
 27 26  0  0  0  0  0  0  0  0999 V2000
    2.4012    1.0105   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8242   -0.0135    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963    0.0658    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.9248    0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6093   -1.1313    0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1275    0.0007   -0.8176 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8846   -0.3968   -0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6387   -0.1234    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991    1.2870    0.6152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0553   -0.4910    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3600   -1.6737   -0.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0387    0.4564    0.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1026    0.5036   -1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2636    1.6704   -1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6624    1.7360   -0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4585    1.0185    0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9333   -0.0534   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4871   -0.7501    1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5299   -1.6100    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0598   -0.9628    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745   -2.2044    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0266   -1.4665   -1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378    0.2304   -1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526   -0.7121    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214    1.3656    1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915    1.8040   -0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9145    1.3651   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 12 27  1  0
M  END
Download

PDB for HMDB0012286 (S-Prenyl-L-cysteine)

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  C   UNK     0      23.961 -24.402   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.501 -24.402   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.271 -25.736   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.271 -23.068   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.811 -23.068   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0      28.581 -21.734   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0      30.121 -21.734   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.891 -20.402   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      32.431 -20.402   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      30.121 -19.067   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      30.891 -17.734   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      28.581 -19.067   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
Download

3D PDB for HMDB0012286 (S-Prenyl-L-cysteine)

COMPND    HMDB0012286
HETATM    1  C1  UNL     1       2.401   1.010  -0.915  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.824  -0.014   0.077  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.296   0.066   0.450  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.046  -0.925   0.615  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.609  -1.131   0.360  1.00  0.00           C  
HETATM    6  S1  UNL     1      -0.128   0.001  -0.818  1.00  0.00           S  
HETATM    7  C6  UNL     1      -1.885  -0.397  -0.993  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.639  -0.123   0.290  1.00  0.00           C  
HETATM    9  N1  UNL     1      -2.499   1.287   0.615  1.00  0.00           N  
HETATM   10  C8  UNL     1      -4.055  -0.491   0.095  1.00  0.00           C  
HETATM   11  O1  UNL     1      -4.360  -1.674  -0.193  1.00  0.00           O  
HETATM   12  O2  UNL     1      -5.039   0.456   0.226  1.00  0.00           O  
HETATM   13  H1  UNL     1       2.103   0.504  -1.856  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.264   1.670  -1.236  1.00  0.00           H  
HETATM   15  H3  UNL     1       1.662   1.736  -0.527  1.00  0.00           H  
HETATM   16  H4  UNL     1       4.459   1.019   0.989  1.00  0.00           H  
HETATM   17  H5  UNL     1       4.933  -0.053  -0.433  1.00  0.00           H  
HETATM   18  H6  UNL     1       4.487  -0.750   1.165  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.530  -1.610   1.338  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.060  -0.963   1.331  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.375  -2.204   0.122  1.00  0.00           H  
HETATM   22  H10 UNL     1      -2.027  -1.466  -1.246  1.00  0.00           H  
HETATM   23  H11 UNL     1      -2.338   0.230  -1.781  1.00  0.00           H  
HETATM   24  H12 UNL     1      -2.253  -0.712   1.149  1.00  0.00           H  
HETATM   25  H13 UNL     1      -1.621   1.366   1.179  1.00  0.00           H  
HETATM   26  H14 UNL     1      -2.292   1.804  -0.281  1.00  0.00           H  
HETATM   27  H15 UNL     1      -4.914   1.365  -0.207  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4    4
CONECT    3   16   17   18
CONECT    4    5   19
CONECT    5    6   20   21
CONECT    6    7
CONECT    7    8   22   23
CONECT    8    9   10   24
CONECT    9   25   26
CONECT   10   11   11   12
CONECT   12   27
END
Download

SMILES for HMDB0012286 (S-Prenyl-L-cysteine)

CC(C)=CCSCC(N)C(O)=O
Download

INCHI for HMDB0012286 (S-Prenyl-L-cysteine)

InChI=1S/C8H15NO2S/c1-6(2)3-4-12-5-7(9)8(10)11/h3,7H,4-5,9H2,1-2H3,(H,10,11)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-amino-3-Prenylmercaptopropionic acidHMDB
2-amino-3-Prenylthiopropionic acidHMDB
3-((3-Methyl-2-butenyl)thio)-L-alanineHMDB
PrenisteineHMDB
Prenyl-L-cysteineHMDB
S-(3-Methyl-2-butenyl-L-cysteine)HMDB
2-Amino-3-[(3-methylbut-2-en-1-yl)sulfanyl]propanoateGenerator
2-Amino-3-[(3-methylbut-2-en-1-yl)sulphanyl]propanoateGenerator
2-Amino-3-[(3-methylbut-2-en-1-yl)sulphanyl]propanoic acidGenerator
Chemical FormulaC8H15NO2S
Average Molecular Weight189.275
Monoisotopic Molecular Weight189.082349419
IUPAC Name2-amino-3-[(3-methylbut-2-en-1-yl)sulfanyl]propanoic acid
Traditional Name2-amino-3-[(3-methylbut-2-en-1-yl)sulfanyl]propanoic acid
CAS Registry Number5287-46-7
SMILES
CC(C)=CCSCC(N)C(O)=O
InChI Identifier
InChI=1S/C8H15NO2S/c1-6(2)3-4-12-5-7(9)8(10)11/h3,7H,4-5,9H2,1-2H3,(H,10,11)
InChI KeyULHWZNASVJIOEM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine 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 ParentCysteine and derivatives
Alternative Parents
Substituents
  • Cysteine or derivatives
  • Alpha-amino acid
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Thioether
  • Sulfenyl compound
  • Dialkylthioether
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Route of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.75 g/LALOGPS
logP-1.3ALOGPS
logP-1.1ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)2.66ChemAxon
pKa (Strongest Basic)9.14ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity52.04 m³·mol⁻¹ChemAxon
Polarizability21.17 ųChemAxon
Number of Rings0ChemAxon
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]+144.10831661259
DarkChem[M-H]-138.49131661259
DeepCCS[M+H]+138.42130932474
DeepCCS[M-H]-134.67830932474
DeepCCS[M-2H]-171.94230932474
DeepCCS[M+Na]+147.40430932474
AllCCS[M+H]+142.432859911
AllCCS[M+H-H2O]+138.832859911
AllCCS[M+NH4]+145.732859911
AllCCS[M+Na]+146.632859911
AllCCS[M-H]-143.532859911
AllCCS[M+Na-2H]-145.332859911
AllCCS[M+HCOO]-147.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
S-Prenyl-L-cysteineCC(C)=CCSCC(N)C(O)=O2613.8Standard polar33892256
S-Prenyl-L-cysteineCC(C)=CCSCC(N)C(O)=O1534.0Standard non polar33892256
S-Prenyl-L-cysteineCC(C)=CCSCC(N)C(O)=O1696.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
S-Prenyl-L-cysteine,1TMS,isomer #1CC(C)=CCSCC(N)C(=O)O[Si](C)(C)C1640.9Semi standard non polar33892256
S-Prenyl-L-cysteine,1TMS,isomer #2CC(C)=CCSCC(N[Si](C)(C)C)C(=O)O1706.5Semi standard non polar33892256
S-Prenyl-L-cysteine,2TMS,isomer #1CC(C)=CCSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1736.2Semi standard non polar33892256
S-Prenyl-L-cysteine,2TMS,isomer #1CC(C)=CCSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1707.5Standard non polar33892256
S-Prenyl-L-cysteine,2TMS,isomer #1CC(C)=CCSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C2051.9Standard polar33892256
S-Prenyl-L-cysteine,2TMS,isomer #2CC(C)=CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1863.1Semi standard non polar33892256
S-Prenyl-L-cysteine,2TMS,isomer #2CC(C)=CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1795.4Standard non polar33892256
S-Prenyl-L-cysteine,2TMS,isomer #2CC(C)=CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2235.0Standard polar33892256
S-Prenyl-L-cysteine,3TMS,isomer #1CC(C)=CCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1885.9Semi standard non polar33892256
S-Prenyl-L-cysteine,3TMS,isomer #1CC(C)=CCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1845.9Standard non polar33892256
S-Prenyl-L-cysteine,3TMS,isomer #1CC(C)=CCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1962.7Standard polar33892256
S-Prenyl-L-cysteine,1TBDMS,isomer #1CC(C)=CCSCC(N)C(=O)O[Si](C)(C)C(C)(C)C1882.6Semi standard non polar33892256
S-Prenyl-L-cysteine,1TBDMS,isomer #2CC(C)=CCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O1935.0Semi standard non polar33892256
S-Prenyl-L-cysteine,2TBDMS,isomer #1CC(C)=CCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2176.2Semi standard non polar33892256
S-Prenyl-L-cysteine,2TBDMS,isomer #1CC(C)=CCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2146.0Standard non polar33892256
S-Prenyl-L-cysteine,2TBDMS,isomer #1CC(C)=CCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2265.9Standard polar33892256
S-Prenyl-L-cysteine,2TBDMS,isomer #2CC(C)=CCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2280.6Semi standard non polar33892256
S-Prenyl-L-cysteine,2TBDMS,isomer #2CC(C)=CCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2221.1Standard non polar33892256
S-Prenyl-L-cysteine,2TBDMS,isomer #2CC(C)=CCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2368.7Standard polar33892256
S-Prenyl-L-cysteine,3TBDMS,isomer #1CC(C)=CCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2554.2Semi standard non polar33892256
S-Prenyl-L-cysteine,3TBDMS,isomer #1CC(C)=CCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2460.4Standard non polar33892256
S-Prenyl-L-cysteine,3TBDMS,isomer #1CC(C)=CCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2290.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - S-Prenyl-L-cysteine GC-MS (Non-derivatized) - 70eV, Positivesplash10-01bc-9100000000-6b9d4986c5053a3e2ef22017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - S-Prenyl-L-cysteine GC-MS (1 TMS) - 70eV, Positivesplash10-01ba-9500000000-306fa7aff9ba79e09a2c2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - S-Prenyl-L-cysteine 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 - S-Prenyl-L-cysteine 10V, Positive-QTOFsplash10-006x-4900000000-c9a250834ea0193407f72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Prenyl-L-cysteine 20V, Positive-QTOFsplash10-0gi0-9700000000-605b4578ccaf5e63f1d72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Prenyl-L-cysteine 40V, Positive-QTOFsplash10-00tf-9000000000-d5655710f0e8d8eaeb7a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Prenyl-L-cysteine 10V, Negative-QTOFsplash10-0fe0-1900000000-a8bb9e73942a6263088c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Prenyl-L-cysteine 20V, Negative-QTOFsplash10-0udi-3900000000-915ec040bc628baa6cf42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Prenyl-L-cysteine 40V, Negative-QTOFsplash10-0fz0-9100000000-203be232579639567f672017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Prenyl-L-cysteine 10V, Negative-QTOFsplash10-0ff0-6900000000-38ef43b6db3da1efe0622021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Prenyl-L-cysteine 20V, Negative-QTOFsplash10-001i-9300000000-8e6537d33a414176fe912021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Prenyl-L-cysteine 40V, Negative-QTOFsplash10-001i-9000000000-5bcdd099f48a3b0cdad02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Prenyl-L-cysteine 10V, Positive-QTOFsplash10-0gb9-5900000000-858379df129e205b976c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Prenyl-L-cysteine 20V, Positive-QTOFsplash10-0gbc-9200000000-1a6ef47ab5f7e96d85ae2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Prenyl-L-cysteine 40V, Positive-QTOFsplash10-05mo-9000000000-27eff67ed9acd8c070512021-09-24Wishart 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]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDFDB028916
KNApSAcK IDNot Available
Chemspider ID4295950
KEGG Compound IDNot Available
BioCyc IDS-PRENYL-L-CYSTEINE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5121218
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