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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:27 UTC

Update Date

2021-09-14 15:15:54 UTC

HMDB ID

HMDB0028783

Secondary Accession Numbers

HMDB28783

Metabolite Identification

Common Name

Cysteinyl-Proline

Description

Cysteinyl-Proline is a dipeptide composed of cysteine and proline. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652304062013342D          

 14 14  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2820    0.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951    0.0352    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -0.4747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  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
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028783

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CS)C(=O)N1CCCC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N2O3S/c9-5(4-14)7(11)10-3-1-2-6(10)8(12)13/h5-6,14H,1-4,9H2,(H,12,13)

> <INCHI_KEY>
ZSRSLWKGWFFVCM-UHFFFAOYSA-N

> <FORMULA>
C8H14N2O3S

> <MOLECULAR_WEIGHT>
218.273

> <EXACT_MASS>
218.072513014

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.5777747301551

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-2.06

> <JCHEM_LOGP>
-3.058674399668279

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.981024903094127

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6473569622729007

> <JCHEM_PKA_STRONGEST_BASIC>
8.068026345632822

> <JCHEM_POLAR_SURFACE_AREA>
83.63

> <JCHEM_REFRACTIVITY>
53.2101

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  O   UNK     0       2.393   4.390   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.971   3.157   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.795   0.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.260   1.096   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0      -5.404   0.066   0.000  0.00  0.00           S+0
HETATM   14  N   UNK     0      -2.475  -0.886   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    4    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0028783
HETATM    1  N1  UNL     1       3.048   1.338  -0.778  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.978   0.442  -0.381  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.129   0.257   1.104  1.00  0.00           C  
HETATM    4  S1  UNL     1       3.798  -0.471   1.363  1.00  0.00           S  
HETATM    5  C3  UNL     1       0.670   0.993  -0.780  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.686   2.122  -1.343  1.00  0.00           O  
HETATM    7  N2  UNL     1      -0.565   0.315  -0.558  1.00  0.00           N  
HETATM    8  C4  UNL     1      -1.850   0.862  -0.949  1.00  0.00           C  
HETATM    9  C5  UNL     1      -2.843  -0.248  -0.914  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.961  -1.478  -0.872  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.843  -0.948   0.041  1.00  0.00           C  
HETATM   12  C8  UNL     1      -1.449  -0.847   1.392  1.00  0.00           C  
HETATM   13  O2  UNL     1      -1.721  -1.923   1.982  1.00  0.00           O  
HETATM   14  O3  UNL     1      -1.717   0.362   2.011  1.00  0.00           O  
HETATM   15  H1  UNL     1       3.096   2.200  -0.206  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.956   0.866  -0.827  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.160  -0.526  -0.862  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.422  -0.477   1.485  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.152   1.205   1.669  1.00  0.00           H  
HETATM   20  H6  UNL     1       3.728  -1.879   1.280  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.116   1.614  -0.158  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.799   1.367  -1.952  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.533  -0.258  -1.781  1.00  0.00           H  
HETATM   24  H10 UNL     1      -3.421  -0.215   0.037  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.535  -1.732  -1.854  1.00  0.00           H  
HETATM   26  H12 UNL     1      -2.440  -2.307  -0.346  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.043  -1.680   0.025  1.00  0.00           H  
HETATM   28  H14 UNL     1      -0.986   1.045   2.170  1.00  0.00           H  
CONECT    1    2   15   16
CONECT    2    3    5   17
CONECT    3    4   18   19
CONECT    4   20
CONECT    5    6    6    7
CONECT    7    8   11
CONECT    8    9   21   22
CONECT    9   10   23   24
CONECT   10   11   25   26
CONECT   11   12   27
CONECT   12   13   13   14
CONECT   14   28
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
C-p Dipeptide	HMDB
CP Dipeptide	HMDB
Cys-pro	HMDB
Cysteine proline dipeptide	HMDB
Cysteine-proline dipeptide	HMDB
Cysteinylproline	HMDB
L-Cysteinyl-L-proline	HMDB

Chemical Formula

C₈H₁₄N₂O₃S

Average Molecular Weight

218.273

Monoisotopic Molecular Weight

218.072513014

IUPAC Name

1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid

Traditional Name

1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

NC(CS)C(=O)N1CCCC1C(O)=O

InChI Identifier

InChI=1S/C8H14N2O3S/c9-5(4-14)7(11)10-3-1-2-6(10)8(12)13/h5-6,14H,1-4,9H2,(H,12,13)

InChI Key

ZSRSLWKGWFFVCM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Proline or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine carboxylic acid
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid or derivatives
Amino acid
Carboxamide group
Carboxylic acid
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Alkylthiol
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Primary aliphatic amine
Primary amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0028783)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-3.06	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	10.5 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-3.1	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	3.65	ChemAxon
pKa (Strongest Basic)	8.07	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	83.63 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	53.21 m³·mol⁻¹	ChemAxon
Polarizability	21.58 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	151.771	31661259
DarkChem	[M-H]-	147.192	31661259
DeepCCS	[M+H]+	154.567	30932474
DeepCCS	[M-H]-	150.543	30932474
DeepCCS	[M-2H]-	188.268	30932474
DeepCCS	[M+Na]+	163.932	30932474
AllCCS	[M+H]+	146.7	32859911
AllCCS	[M+H-H2O]+	143.0	32859911
AllCCS	[M+NH4]+	150.2	32859911
AllCCS	[M+Na]+	151.2	32859911
AllCCS	[M-H]-	145.5	32859911
AllCCS	[M+Na-2H]-	146.3	32859911
AllCCS	[M+HCOO]-	147.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cysteinyl-Proline	NC(CS)C(=O)N1CCCC1C(O)=O	2909.2	Standard polar	33892256
Cysteinyl-Proline	NC(CS)C(=O)N1CCCC1C(O)=O	2019.2	Standard non polar	33892256
Cysteinyl-Proline	NC(CS)C(=O)N1CCCC1C(O)=O	2213.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cysteinyl-Proline,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(N)CS	2041.6	Semi standard non polar	33892256
Cysteinyl-Proline,1TMS,isomer #2	C[Si](C)(C)SCC(N)C(=O)N1CCCC1C(=O)O	2148.0	Semi standard non polar	33892256
Cysteinyl-Proline,1TMS,isomer #3	C[Si](C)(C)NC(CS)C(=O)N1CCCC1C(=O)O	2146.4	Semi standard non polar	33892256
Cysteinyl-Proline,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(N)CS[Si](C)(C)C	2143.7	Semi standard non polar	33892256
Cysteinyl-Proline,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(N)CS[Si](C)(C)C	2178.1	Standard non polar	33892256
Cysteinyl-Proline,2TMS,isomer #2	C[Si](C)(C)NC(CS)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	2139.7	Semi standard non polar	33892256
Cysteinyl-Proline,2TMS,isomer #2	C[Si](C)(C)NC(CS)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	2037.5	Standard non polar	33892256
Cysteinyl-Proline,2TMS,isomer #3	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	2195.3	Semi standard non polar	33892256
Cysteinyl-Proline,2TMS,isomer #3	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	2247.2	Standard non polar	33892256
Cysteinyl-Proline,2TMS,isomer #4	C[Si](C)(C)N(C(CS)C(=O)N1CCCC1C(=O)O)[Si](C)(C)C	2235.7	Semi standard non polar	33892256
Cysteinyl-Proline,2TMS,isomer #4	C[Si](C)(C)N(C(CS)C(=O)N1CCCC1C(=O)O)[Si](C)(C)C	2163.7	Standard non polar	33892256
Cysteinyl-Proline,3TMS,isomer #1	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	2183.9	Semi standard non polar	33892256
Cysteinyl-Proline,3TMS,isomer #1	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	2263.4	Standard non polar	33892256
Cysteinyl-Proline,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C	2274.5	Semi standard non polar	33892256
Cysteinyl-Proline,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C	2239.5	Standard non polar	33892256
Cysteinyl-Proline,3TMS,isomer #3	C[Si](C)(C)SCC(C(=O)N1CCCC1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2317.8	Semi standard non polar	33892256
Cysteinyl-Proline,3TMS,isomer #3	C[Si](C)(C)SCC(C(=O)N1CCCC1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2404.8	Standard non polar	33892256
Cysteinyl-Proline,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2343.2	Semi standard non polar	33892256
Cysteinyl-Proline,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2402.9	Standard non polar	33892256
Cysteinyl-Proline,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)C(N)CS	2301.6	Semi standard non polar	33892256
Cysteinyl-Proline,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)SCC(N)C(=O)N1CCCC1C(=O)O	2406.0	Semi standard non polar	33892256
Cysteinyl-Proline,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CS)C(=O)N1CCCC1C(=O)O	2380.6	Semi standard non polar	33892256
Cysteinyl-Proline,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)C(N)CS[Si](C)(C)C(C)(C)C	2657.9	Semi standard non polar	33892256
Cysteinyl-Proline,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)C(N)CS[Si](C)(C)C(C)(C)C	2661.5	Standard non polar	33892256
Cysteinyl-Proline,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CS)C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C	2600.3	Semi standard non polar	33892256
Cysteinyl-Proline,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CS)C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C	2484.6	Standard non polar	33892256
Cysteinyl-Proline,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)O	2694.2	Semi standard non polar	33892256
Cysteinyl-Proline,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)O	2700.6	Standard non polar	33892256
Cysteinyl-Proline,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CS)C(=O)N1CCCC1C(=O)O)[Si](C)(C)C(C)(C)C	2690.5	Semi standard non polar	33892256
Cysteinyl-Proline,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CS)C(=O)N1CCCC1C(=O)O)[Si](C)(C)C(C)(C)C	2620.3	Standard non polar	33892256
Cysteinyl-Proline,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C	2892.4	Semi standard non polar	33892256
Cysteinyl-Proline,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C	2898.9	Standard non polar	33892256
Cysteinyl-Proline,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2896.7	Semi standard non polar	33892256
Cysteinyl-Proline,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2857.5	Standard non polar	33892256
Cysteinyl-Proline,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)SCC(C(=O)N1CCCC1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3025.5	Semi standard non polar	33892256
Cysteinyl-Proline,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)SCC(C(=O)N1CCCC1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3033.1	Standard non polar	33892256
Cysteinyl-Proline,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3230.9	Semi standard non polar	33892256
Cysteinyl-Proline,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3183.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Proline GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-9400000000-4f7646d1ae58c38e4220	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Proline GC-MS (1 TMS) - 70eV, Positive	splash10-0007-9620000000-d0a1a274d7ecfd9df1fb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Proline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Proline 10V, Positive-QTOF	splash10-0gb9-1490000000-0dbb3485162713abd29b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Proline 20V, Positive-QTOF	splash10-00vi-9420000000-18e6a098a1b1941e4e46	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Proline 40V, Positive-QTOF	splash10-016u-9100000000-ac1873bcfaeac9ef2b19	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Proline 10V, Negative-QTOF	splash10-01c0-1960000000-61d63feae9fed8325970	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Proline 20V, Negative-QTOF	splash10-02h1-3910000000-caf934f8e40a24dc04e4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Proline 40V, Negative-QTOF	splash10-00lr-9300000000-3236658c0191f1fae313	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Proline 10V, Positive-QTOF	splash10-014i-0090000000-9629ee7cd3508f9b3aa9	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Proline 20V, Positive-QTOF	splash10-066r-6940000000-819dcbeebee0dc738443	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Proline 40V, Positive-QTOF	splash10-00di-9000000000-464cefb411d757925a46	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Proline 10V, Negative-QTOF	splash10-014i-1490000000-5bac7e4f6fcec6f9fe67	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Proline 20V, Negative-QTOF	splash10-03di-6910000000-9c0facd25d9366f289d3	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Proline 40V, Negative-QTOF	splash10-03dj-9400000000-18dff3e0ed0de22ccf55	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111833

KNApSAcK ID

Not Available

Chemspider ID

11567157

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12774420

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Cysteinyl-Proline (HMDB0028783)

MOL for HMDB0028783 (Cysteinyl-Proline)

3D MOL for HMDB0028783 (Cysteinyl-Proline)

3D SDF for HMDB0028783 (Cysteinyl-Proline)

3D-SDF for HMDB0028783 (Cysteinyl-Proline)

PDB for HMDB0028783 (Cysteinyl-Proline)

3D PDB for HMDB0028783 (Cysteinyl-Proline)

SMILES for HMDB0028783 (Cysteinyl-Proline)

INCHI for HMDB0028783 (Cysteinyl-Proline)

Structure for HMDB0028783 (Cysteinyl-Proline)

3D Structure for HMDB0028783 (Cysteinyl-Proline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra