Hmdb loader

Showing metabocard for S-Propylcysteine sulphoxide (HMDB0302213)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 16:02:08 UTC
Update Date2021-09-23 16:02:08 UTC
HMDB IDHMDB0302213
Secondary Accession NumbersNone
Metabolite Identification
Common NameS-Propylcysteine sulphoxide
DescriptionS-propylcysteine sulphoxide, also known as pcso, is a member of the class of compounds known as L-alpha-amino acids. L-alpha-amino acids are alpha amino acids which have the L-configuration of the alpha-carbon atom. S-propylcysteine sulphoxide is soluble (in water) and a moderately acidic compound (based on its pKa). S-propylcysteine sulphoxide can be found in soft-necked garlic, which makes S-propylcysteine sulphoxide a potential biomarker for the consumption of this food product.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302213 (S-Propylcysteine sulphoxide)


  Mrv0541 02241212382D          

 11 10  0  0  0  0            999 V2000
    4.6184    1.6164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    2.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.6164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    2.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    2.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    2.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.7914    0.0000 N   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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  1 11  1  1  0  0  0
M  END
Download

3D MOL for HMDB0302213 (S-Propylcysteine sulphoxide)

HMDB0302213
     RDKit          3D
S-Propylcysteine sulphoxide
 24 23  0  0  0  0  0  0  0  0999 V2000
    3.4145   -0.5709    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385   -1.4895   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379   -0.6411   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5260    0.4083    0.4954 S   0  0  0  0  0  4  0  0  0  0  0  0
    0.3909   -0.1809    1.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702    1.4749   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926    0.7694   -0.5826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0066    1.7132   -0.9762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5573   -0.1596    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7423    0.0115    0.7975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8202   -1.2291    0.9499 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4001   -1.0493    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916   -0.3239    1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4180    0.3703   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343   -2.0964    0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7898   -2.1421   -0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502   -1.3528   -1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6467   -0.1397   -1.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515    2.3134   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    1.9933    0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297    0.1931   -1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751    2.7029   -0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8792    1.5911   -0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0593   -2.1661    0.7016 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
  7  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  6
  8 22  1  0
  8 23  1  0
 11 24  1  0
M  END
Download

3D SDF for HMDB0302213 (S-Propylcysteine sulphoxide)


  Mrv0541 02241212382D          

 11 10  0  0  0  0            999 V2000
    4.6184    1.6164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    2.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.6164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    2.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    2.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    2.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.7914    0.0000 N   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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  1 11  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0302213

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCS(=O)C[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO3S/c1-2-3-11(10)4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-,11?/m0/s1

> <INCHI_KEY>
JZKMSAGUCSIIAH-ITZCMCNPSA-N

> <FORMULA>
C6H13NO3S

> <MOLECULAR_WEIGHT>
179.237

> <EXACT_MASS>
179.061613977

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.22447561275971

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-(propane-1-sulfinyl)propanoic acid

> <ALOGPS_LOGP>
-2.02

> <JCHEM_LOGP>
-3.5922569035905982

> <ALOGPS_LOGS>
-0.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.915783525635396

> <JCHEM_PKA_STRONGEST_BASIC>
8.448324949211228

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
43.8325

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-(propane-1-sulfinyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0302213 (S-Propylcysteine sulphoxide)

HMDB0302213
     RDKit          3D
S-Propylcysteine sulphoxide
 24 23  0  0  0  0  0  0  0  0999 V2000
    3.4145   -0.5709    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385   -1.4895   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379   -0.6411   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5260    0.4083    0.4954 S   0  0  0  0  0  4  0  0  0  0  0  0
    0.3909   -0.1809    1.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702    1.4749   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926    0.7694   -0.5826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0066    1.7132   -0.9762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5573   -0.1596    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7423    0.0115    0.7975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8202   -1.2291    0.9499 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4001   -1.0493    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916   -0.3239    1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4180    0.3703   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343   -2.0964    0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7898   -2.1421   -0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502   -1.3528   -1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6467   -0.1397   -1.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515    2.3134   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    1.9933    0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297    0.1931   -1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751    2.7029   -0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8792    1.5911   -0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0593   -2.1661    0.7016 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
  7  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  6
  8 22  1  0
  8 23  1  0
 11 24  1  0
M  END
Download

PDB for HMDB0302213 (S-Propylcysteine sulphoxide)

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       8.621   3.017   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.287   3.787   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       5.954   3.017   0.000  0.00  0.00           S+0
HETATM    4  O   UNK     0       5.954   1.477   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.620   3.787   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.286   3.017   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.953   3.787   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.955   3.787   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.288   3.017   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.955   5.327   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       8.621   1.477   0.000  0.00  0.00           N+0
CONECT    1    2    8   11                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    1    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    1                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
Download

3D PDB for HMDB0302213 (S-Propylcysteine sulphoxide)

COMPND    HMDB0302213
HETATM    1  C1  UNL     1       3.414  -0.571   0.467  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.338  -1.490  -0.099  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.238  -0.641  -0.717  1.00  0.00           C  
HETATM    4  S1  UNL     1       0.526   0.408   0.495  1.00  0.00           S  
HETATM    5  O1  UNL     1       0.391  -0.181   1.859  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.770   1.475  -0.014  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.993   0.769  -0.583  1.00  0.00           C  
HETATM    8  N1  UNL     1      -3.007   1.713  -0.976  1.00  0.00           N  
HETATM    9  C6  UNL     1      -2.557  -0.160   0.414  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.742   0.011   0.797  1.00  0.00           O  
HETATM   11  O3  UNL     1      -1.820  -1.229   0.950  1.00  0.00           O  
HETATM   12  H1  UNL     1       4.400  -1.049   0.376  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.192  -0.324   1.526  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.418   0.370  -0.133  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.934  -2.096   0.744  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.790  -2.142  -0.876  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.450  -1.353  -1.096  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.647  -0.140  -1.600  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.451   2.313  -0.672  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.155   1.993   0.915  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.630   0.193  -1.459  1.00  0.00           H  
HETATM   22  H11 UNL     1      -2.675   2.703  -0.942  1.00  0.00           H  
HETATM   23  H12 UNL     1      -3.879   1.591  -0.416  1.00  0.00           H  
HETATM   24  H13 UNL     1      -2.059  -2.166   0.702  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5    5    6
CONECT    6    7   19   20
CONECT    7    8    9   21
CONECT    8   22   23
CONECT    9   10   10   11
CONECT   11   24
END
Download

SMILES for HMDB0302213 (S-Propylcysteine sulphoxide)

CCCS(=O)C[C@H](N)C(O)=O
Download

INCHI for HMDB0302213 (S-Propylcysteine sulphoxide)

InChI=1S/C6H13NO3S/c1-2-3-11(10)4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-,11?/m0/s1
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
3-(Propylsulfinyl)-L-alanineGenerator
S-Propylcysteine sulfoxideGenerator
Chemical FormulaC6H13NO3S
Average Molecular Weight179.237
Monoisotopic Molecular Weight179.061613977
IUPAC Name(2R)-2-amino-3-(propane-1-sulfinyl)propanoic acid
Traditional Name(2R)-2-amino-3-(propane-1-sulfinyl)propanoic acid
CAS Registry NumberNot Available
SMILES
CCCS(=O)C[C@H](N)C(O)=O
InChI Identifier
InChI=1S/C6H13NO3S/c1-2-3-11(10)4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-,11?/m0/s1
InChI KeyJZKMSAGUCSIIAH-ITZCMCNPSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentL-alpha-amino acids
Alternative Parents
Substituents
  • L-alpha-amino acid
  • Sulfoxide
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Sulfinyl compound
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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-2ALOGPS
logP-3.6ChemAxon
logS-0.73ALOGPS
pKa (Strongest Acidic)1.92ChemAxon
pKa (Strongest Basic)8.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.39 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity43.83 m³·mol⁻¹ChemAxon
Polarizability18.22 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
AllCCS[M+H]+139.76532859911
AllCCS[M+H-H2O]+136.09732859911
AllCCS[M+Na]+144.15732859911
AllCCS[M+NH4]+143.17532859911
AllCCS[M-H]-136.4732859911
AllCCS[M+Na-2H]-138.46732859911
AllCCS[M+HCOO]-140.71732859911
DeepCCS[M+H]+137.32330932474
DeepCCS[M-H]-133.49530932474
DeepCCS[M-2H]-170.4930932474
DeepCCS[M+Na]+146.06630932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
S-Propylcysteine sulphoxide,2TMS,isomer #1CCCS(=O)C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1642.1Semi standard non polar33892256
S-Propylcysteine sulphoxide,2TMS,isomer #1CCCS(=O)C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1986.1Standard non polar33892256
S-Propylcysteine sulphoxide,2TMS,isomer #1CCCS(=O)C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1940.6Standard polar33892256
S-Propylcysteine sulphoxide,2TMS,isomer #2CCCS(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1740.3Semi standard non polar33892256
S-Propylcysteine sulphoxide,2TMS,isomer #2CCCS(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1939.6Standard non polar33892256
S-Propylcysteine sulphoxide,2TMS,isomer #2CCCS(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2123.6Standard polar33892256
S-Propylcysteine sulphoxide,3TMS,isomer #1CCCS(=O)C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1769.7Semi standard non polar33892256
S-Propylcysteine sulphoxide,3TMS,isomer #1CCCS(=O)C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2086.1Standard non polar33892256
S-Propylcysteine sulphoxide,3TMS,isomer #1CCCS(=O)C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1858.5Standard polar33892256
S-Propylcysteine sulphoxide,2TBDMS,isomer #1CCCS(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2073.1Semi standard non polar33892256
S-Propylcysteine sulphoxide,2TBDMS,isomer #1CCCS(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2538.6Standard non polar33892256
S-Propylcysteine sulphoxide,2TBDMS,isomer #1CCCS(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2171.3Standard polar33892256
S-Propylcysteine sulphoxide,2TBDMS,isomer #2CCCS(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2200.4Semi standard non polar33892256
S-Propylcysteine sulphoxide,2TBDMS,isomer #2CCCS(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2467.6Standard non polar33892256
S-Propylcysteine sulphoxide,2TBDMS,isomer #2CCCS(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2264.3Standard polar33892256
S-Propylcysteine sulphoxide,3TBDMS,isomer #1CCCS(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2465.0Semi standard non polar33892256
S-Propylcysteine sulphoxide,3TBDMS,isomer #1CCCS(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2850.2Standard non polar33892256
S-Propylcysteine sulphoxide,3TBDMS,isomer #1CCCS(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2235.0Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propylcysteine sulphoxide 10V, Positive-QTOFsplash10-001i-2900000000-4e31073766aec703b0c82016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propylcysteine sulphoxide 20V, Positive-QTOFsplash10-000x-9700000000-9f6de32e6f9b5083d4072016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propylcysteine sulphoxide 40V, Positive-QTOFsplash10-0006-9000000000-1542761cf15e9d3ef63e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propylcysteine sulphoxide 10V, Negative-QTOFsplash10-004i-2900000000-7564d6c23ffef025aaff2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propylcysteine sulphoxide 20V, Negative-QTOFsplash10-000l-9500000000-976fec14f8d3f1d0922b2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propylcysteine sulphoxide 40V, Negative-QTOFsplash10-00rm-9200000000-3b615057cdf0430dbc392016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propylcysteine sulphoxide 10V, Positive-QTOFsplash10-001c-9800000000-9f05862babcc07618b652021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propylcysteine sulphoxide 20V, Positive-QTOFsplash10-006x-9100000000-bb3fa7aa24b91886c7862021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propylcysteine sulphoxide 40V, Positive-QTOFsplash10-0007-9000000000-3ba065cb7950c87b9e762021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propylcysteine sulphoxide 10V, Negative-QTOFsplash10-000f-9500000000-e064a58bc35f24cf4ccb2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propylcysteine sulphoxide 20V, Negative-QTOFsplash10-000i-9000000000-eb2058c7b367ec5fde192021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propylcysteine sulphoxide 40V, Negative-QTOFsplash10-00di-9000000000-a634a471cac0c3cfdbfe2021-10-21Wishart 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 IDFDB003691
KNApSAcK IDNot Available
Chemspider ID78759
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound87309
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