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Showing metabocard for S-Propenylcysteine (HMDB0302212)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 16:01:41 UTC
Update Date2021-09-23 16:01:41 UTC
HMDB IDHMDB0302212
Secondary Accession NumbersNone
Metabolite Identification
Common NameS-Propenylcysteine
DescriptionS-propenylcysteine is a member of the class of compounds known as L-cysteine-s-conjugates. L-cysteine-s-conjugates are compounds containing L-cysteine where the thio-group is conjugated. S-propenylcysteine is soluble (in water) and a moderately acidic compound (based on its pKa). S-propenylcysteine can be found in soft-necked garlic, which makes S-propenylcysteine a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302212 (S-Propenylcysteine)


  Mrv0541 02241212382D          

 10  9  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
    2.4750    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
    1.7605    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  1  8  1  1  0  0  0
  4  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
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3D MOL for HMDB0302212 (S-Propenylcysteine)

HMDB0302212
     RDKit          3D
S-Propenylcysteine
 21 20  0  0  0  0  0  0  0  0999 V2000
   -3.8689    0.2282    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6770    1.0586    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501    0.4969   -0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698    1.4045   -0.8605 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504    0.2011   -1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -0.4748    0.1715 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8791    0.5882    1.0716 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5558   -1.4683    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808   -2.4852   -0.7150 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828   -1.3284    0.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5075    0.7139    1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4222    0.0697   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5051   -0.7529    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5888    2.1127    0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347   -0.5743   -0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439   -0.5505   -1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0444    0.6614   -1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5811   -0.9594    0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658    1.0253    0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417    1.2985    1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6372   -1.2651    0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  1
  7 19  1  0
  7 20  1  0
 10 21  1  0
M  END
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3D SDF for HMDB0302212 (S-Propenylcysteine)


  Mrv0541 02241212382D          

 10  9  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
    2.4750    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
    1.7605    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  1  8  1  1  0  0  0
  4  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302212

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+/t5-/m0/s1

> <INCHI_KEY>
HYGGRRPFVXHQQW-HRJJCQLASA-N

> <FORMULA>
C6H11NO2S

> <MOLECULAR_WEIGHT>
161.222

> <EXACT_MASS>
161.051049291

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.65971451887684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-[(1E)-prop-1-en-1-ylsulfanyl]propanoic acid

> <ALOGPS_LOGP>
-1.77

> <JCHEM_LOGP>
-1.9011819630516607

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4984625498584436

> <JCHEM_PKA_STRONGEST_BASIC>
9.10410308691516

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
42.4813

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-[(1E)-prop-1-en-1-ylsulfanyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0302212 (S-Propenylcysteine)

HMDB0302212
     RDKit          3D
S-Propenylcysteine
 21 20  0  0  0  0  0  0  0  0999 V2000
   -3.8689    0.2282    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6770    1.0586    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501    0.4969   -0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698    1.4045   -0.8605 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504    0.2011   -1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -0.4748    0.1715 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8791    0.5882    1.0716 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5558   -1.4683    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808   -2.4852   -0.7150 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828   -1.3284    0.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5075    0.7139    1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4222    0.0697   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5051   -0.7529    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5888    2.1127    0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347   -0.5743   -0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439   -0.5505   -1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0444    0.6614   -1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5811   -0.9594    0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658    1.0253    0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417    1.2985    1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6372   -1.2651    0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  1
  7 19  1  0
  7 20  1  0
 10 21  1  0
M  END
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PDB for HMDB0302212 (S-Propenylcysteine)

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  C   UNK     0       4.620   3.787   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.955   3.787   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.288   3.017   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       9.955   5.327   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       8.621   1.477   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       3.286   3.017   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.953   3.787   0.000  0.00  0.00           C+0
CONECT    1    2    5    8                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    9                                                       
CONECT    5    1    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    1                                                            
CONECT    9    4   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0302212 (S-Propenylcysteine)

COMPND    HMDB0302212
HETATM    1  C1  UNL     1      -3.869   0.228   0.513  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.677   1.059   0.191  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.650   0.497  -0.427  1.00  0.00           C  
HETATM    4  S1  UNL     1      -0.170   1.405  -0.860  1.00  0.00           S  
HETATM    5  C4  UNL     1       1.150   0.201  -1.154  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.461  -0.475   0.171  1.00  0.00           C  
HETATM    7  N1  UNL     1       1.879   0.588   1.072  1.00  0.00           N  
HETATM    8  C6  UNL     1       2.556  -1.468   0.012  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.381  -2.485  -0.715  1.00  0.00           O  
HETATM   10  O2  UNL     1       3.783  -1.328   0.634  1.00  0.00           O  
HETATM   11  H1  UNL     1      -4.507   0.714   1.267  1.00  0.00           H  
HETATM   12  H2  UNL     1      -4.422   0.070  -0.436  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.505  -0.753   0.879  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.589   2.113   0.433  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.735  -0.574  -0.674  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.744  -0.550  -1.861  1.00  0.00           H  
HETATM   17  H7  UNL     1       2.044   0.661  -1.597  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.581  -0.959   0.606  1.00  0.00           H  
HETATM   19  H9  UNL     1       2.766   1.025   0.727  1.00  0.00           H  
HETATM   20  H10 UNL     1       1.142   1.298   1.154  1.00  0.00           H  
HETATM   21  H11 UNL     1       4.637  -1.265   0.065  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3   14
CONECT    3    4   15
CONECT    4    5
CONECT    5    6   16   17
CONECT    6    7    8   18
CONECT    7   19   20
CONECT    8    9    9   10
CONECT   10   21
END
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SMILES for HMDB0302212 (S-Propenylcysteine)

C\C=C\SC[C@H](N)C(O)=O
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INCHI for HMDB0302212 (S-Propenylcysteine)

InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+/t5-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
S-1-Propenyl-L-cysteineMeSH
Chemical FormulaC6H11NO2S
Average Molecular Weight161.222
Monoisotopic Molecular Weight161.051049291
IUPAC Name(2R)-2-amino-3-[(1E)-prop-1-en-1-ylsulfanyl]propanoic acid
Traditional Name(2R)-2-amino-3-[(1E)-prop-1-en-1-ylsulfanyl]propanoic acid
CAS Registry NumberNot Available
SMILES
C\C=C\SC[C@H](N)C(O)=O
InChI Identifier
InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+/t5-/m0/s1
InChI KeyHYGGRRPFVXHQQW-HRJJCQLASA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as l-cysteine-s-conjugates. L-cysteine-S-conjugates are compounds containing L-cysteine where the thio-group is conjugated.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentL-cysteine-S-conjugates
Alternative Parents
Substituents
  • L-cysteine-s-conjugate
  • Alpha-amino acid
  • L-alpha-amino acid
  • Thioenolether
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Sulfenyl compound
  • 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
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-1.8ALOGPS
logP-1.9ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)2.5ChemAxon
pKa (Strongest Basic)9.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity42.48 m³·mol⁻¹ChemAxon
Polarizability16.66 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]+136.95132859911
AllCCS[M+H-H2O]+133.14232859911
AllCCS[M+Na]+141.51732859911
AllCCS[M+NH4]+140.49632859911
AllCCS[M-H]-135.97332859911
AllCCS[M+Na-2H]-138.38932859911
AllCCS[M+HCOO]-141.09132859911
DeepCCS[M+H]+131.1130932474
DeepCCS[M-H]-127.28130932474
DeepCCS[M-2H]-164.830932474
DeepCCS[M+Na]+140.22630932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
S-Propenylcysteine,2TMS,isomer #1C/C=C/SC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1574.2Semi standard non polar33892256
S-Propenylcysteine,2TMS,isomer #1C/C=C/SC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1589.1Standard non polar33892256
S-Propenylcysteine,2TMS,isomer #1C/C=C/SC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C2036.2Standard polar33892256
S-Propenylcysteine,2TMS,isomer #2C/C=C/SC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1690.6Semi standard non polar33892256
S-Propenylcysteine,2TMS,isomer #2C/C=C/SC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1675.5Standard non polar33892256
S-Propenylcysteine,2TMS,isomer #2C/C=C/SC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2190.2Standard polar33892256
S-Propenylcysteine,3TMS,isomer #1C/C=C/SC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1713.1Semi standard non polar33892256
S-Propenylcysteine,3TMS,isomer #1C/C=C/SC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1721.2Standard non polar33892256
S-Propenylcysteine,3TMS,isomer #1C/C=C/SC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1875.0Standard polar33892256
S-Propenylcysteine,2TBDMS,isomer #1C/C=C/SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2019.7Semi standard non polar33892256
S-Propenylcysteine,2TBDMS,isomer #1C/C=C/SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2040.1Standard non polar33892256
S-Propenylcysteine,2TBDMS,isomer #1C/C=C/SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2197.6Standard polar33892256
S-Propenylcysteine,2TBDMS,isomer #2C/C=C/SC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2133.0Semi standard non polar33892256
S-Propenylcysteine,2TBDMS,isomer #2C/C=C/SC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2118.6Standard non polar33892256
S-Propenylcysteine,2TBDMS,isomer #2C/C=C/SC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2286.3Standard polar33892256
S-Propenylcysteine,3TBDMS,isomer #1C/C=C/SC[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)C2423.2Semi standard non polar33892256
S-Propenylcysteine,3TBDMS,isomer #1C/C=C/SC[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)C2357.4Standard non polar33892256
S-Propenylcysteine,3TBDMS,isomer #1C/C=C/SC[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)C2186.3Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propenylcysteine 10V, Positive-QTOFsplash10-02tl-5900000000-16b46b5bb60f757bea8f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propenylcysteine 20V, Positive-QTOFsplash10-00fu-9200000000-751de25c8ac7e83deb582016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propenylcysteine 40V, Positive-QTOFsplash10-006x-9000000000-d9f3ace7156bc45c851c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propenylcysteine 10V, Negative-QTOFsplash10-03k9-6900000000-6b54748286363878d7bc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propenylcysteine 20V, Negative-QTOFsplash10-00di-9200000000-0a4eb244aa0632b185182016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propenylcysteine 40V, Negative-QTOFsplash10-0080-9000000000-a497aba1bb6e105d6ea72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propenylcysteine 10V, Negative-QTOFsplash10-00di-9000000000-6ba7b0193ed0d1ba63402021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propenylcysteine 20V, Negative-QTOFsplash10-00di-9000000000-6ba7b0193ed0d1ba63402021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propenylcysteine 40V, Negative-QTOFsplash10-05fr-9000000000-d42422bf201e4c45d96c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propenylcysteine 10V, Positive-QTOFsplash10-00di-9100000000-ae91da66bdf5baa37d702021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propenylcysteine 20V, Positive-QTOFsplash10-00di-9000000000-e68dce878f8c7dd52caa2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propenylcysteine 40V, Positive-QTOFsplash10-00dl-9000000000-1fae11e6e036a0dc162a2021-10-21Wishart 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 IDFDB003690
KNApSAcK IDNot Available
Chemspider ID10161848
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11989381
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