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Showing metabocard for Allyl cysteine (HMDB0248164)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:20:07 UTC
Update Date2021-09-26 22:58:18 UTC
HMDB IDHMDB0248164
Secondary Accession NumbersNone
Metabolite Identification
Common NameAllyl cysteine
DescriptionAllyl cysteine 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. Based on a literature review very few articles have been published on Allyl cysteine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Allyl cysteine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Allyl cysteine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0248164 (Allyl cysteine)


  Mrv1652309112103202D          

 10  9  0  0  0  0            999 V2000
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -3.5724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  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
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
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3D MOL for HMDB0248164 (Allyl cysteine)

HMDB0248164
     RDKit          3D
Allyl cysteine
 21 20  0  0  0  0  0  0  0  0999 V2000
    3.3446    0.1591   -0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292    0.7579    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022    0.6763    0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5187   -0.1497   -0.1583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8119   -0.4459    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5562   -0.8273   -1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678   -1.2564   -0.7690 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5406    0.5433    1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1596    1.6821    1.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8207    0.1839    1.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8415   -0.5148   -1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999    0.3109   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345    1.4192    0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    0.4994    1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151    1.7437    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9827   -1.0286   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -1.4009    0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489   -1.6472   -1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5603    0.0669   -1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1012   -0.2112   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476   -0.5607    2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
 10 21  1  0
M  END
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3D SDF for HMDB0248164 (Allyl cysteine)


  Mrv1652309112103202D          

 10  9  0  0  0  0            999 V2000
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -3.5724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  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
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248164

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C(CS)NCC=C

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

> <INCHI_KEY>
AMPHKYRLSOPVBX-UHFFFAOYSA-N

> <FORMULA>
C6H11NO2S

> <MOLECULAR_WEIGHT>
161.22

> <EXACT_MASS>
161.051049772

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.538599583850466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(prop-2-en-1-yl)amino]-3-sulfanylpropanoic acid

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-1.83645753404033

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.232268523878078

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1067313311042017

> <JCHEM_PKA_STRONGEST_BASIC>
9.212123057063806

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
42.160900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(prop-2-en-1-ylamino)-3-sulfanylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0248164 (Allyl cysteine)

HMDB0248164
     RDKit          3D
Allyl cysteine
 21 20  0  0  0  0  0  0  0  0999 V2000
    3.3446    0.1591   -0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292    0.7579    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022    0.6763    0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5187   -0.1497   -0.1583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8119   -0.4459    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5562   -0.8273   -1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678   -1.2564   -0.7690 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5406    0.5433    1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1596    1.6821    1.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8207    0.1839    1.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8415   -0.5148   -1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999    0.3109   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345    1.4192    0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    0.4994    1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151    1.7437    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9827   -1.0286   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -1.4009    0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489   -1.6472   -1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5603    0.0669   -1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1012   -0.2112   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476   -0.5607    2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
 10 21  1  0
M  END
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PDB for HMDB0248164 (Allyl cysteine)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850  -4.001   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       4.620  -5.335   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       6.160  -5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.930  -6.668   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       8.470  -6.668   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0       6.930  -4.001   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.160  -2.667   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       8.470  -4.001   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0248164 (Allyl cysteine)

COMPND    HMDB0248164
HETATM    1  C1  UNL     1       3.345   0.159  -0.684  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.729   0.758   0.304  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.302   0.676   0.677  1.00  0.00           C  
HETATM    4  N1  UNL     1       0.519  -0.150  -0.158  1.00  0.00           N  
HETATM    5  C4  UNL     1      -0.812  -0.446   0.255  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.556  -0.827  -1.042  1.00  0.00           C  
HETATM    7  S1  UNL     1      -3.268  -1.256  -0.769  1.00  0.00           S  
HETATM    8  C6  UNL     1      -1.541   0.543   1.020  1.00  0.00           C  
HETATM    9  O1  UNL     1      -1.160   1.682   1.303  1.00  0.00           O  
HETATM   10  O2  UNL     1      -2.821   0.184   1.505  1.00  0.00           O  
HETATM   11  H1  UNL     1       2.841  -0.515  -1.393  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.400   0.311  -0.833  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.335   1.419   0.958  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.216   0.499   1.762  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.915   1.744   0.511  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.983  -1.029  -0.415  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.769  -1.401   0.875  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.049  -1.647  -1.577  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.560   0.067  -1.726  1.00  0.00           H  
HETATM   20  H10 UNL     1      -4.101  -0.211  -0.363  1.00  0.00           H  
HETATM   21  H11 UNL     1      -2.948  -0.561   2.196  1.00  0.00           H  
CONECT    1    2    2   11   12
CONECT    2    3   13
CONECT    3    4   14   15
CONECT    4    5   16
CONECT    5    6    8   17
CONECT    6    7   18   19
CONECT    7   20
CONECT    8    9    9   10
CONECT   10   21
END
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SMILES for HMDB0248164 (Allyl cysteine)

OC(=O)C(CS)NCC=C
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INCHI for HMDB0248164 (Allyl cysteine)

InChI=1S/C6H11NO2S/c1-2-3-7-5(4-10)6(8)9/h2,5,7,10H,1,3-4H2,(H,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H11NO2S
Average Molecular Weight161.22
Monoisotopic Molecular Weight161.051049772
IUPAC Name2-[(prop-2-en-1-yl)amino]-3-sulfanylpropanoic acid
Traditional Name2-(prop-2-en-1-ylamino)-3-sulfanylpropanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C(CS)NCC=C
InChI Identifier
InChI=1S/C6H11NO2S/c1-2-3-7-5(4-10)6(8)9/h2,5,7,10H,1,3-4H2,(H,8,9)
InChI KeyAMPHKYRLSOPVBX-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
  • Alkylthiol
  • Carboxylic acid
  • Secondary aliphatic amine
  • Monocarboxylic acid or derivatives
  • Secondary amine
  • Organic nitrogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Amine
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP0.01ALOGPS
logP-1.8ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)2.11ChemAxon
pKa (Strongest Basic)9.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area49.33 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity42.16 m³·mol⁻¹ChemAxon
Polarizability16.54 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
DeepCCS[M+H]+141.54230932474
DeepCCS[M-H]-139.0330932474
DeepCCS[M-2H]-174.81230932474
DeepCCS[M+Na]+150.00130932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Allyl cysteineOC(=O)C(CS)NCC=C2650.8Standard polar33892256
Allyl cysteineOC(=O)C(CS)NCC=C1387.4Standard non polar33892256
Allyl cysteineOC(=O)C(CS)NCC=C1419.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Allyl cysteine,2TMS,isomer #1C=CCNC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C1589.0Semi standard non polar33892256
Allyl cysteine,2TMS,isomer #1C=CCNC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C1580.7Standard non polar33892256
Allyl cysteine,2TMS,isomer #1C=CCNC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C1835.1Standard polar33892256
Allyl cysteine,2TMS,isomer #2C=CCN(C(CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C1533.2Semi standard non polar33892256
Allyl cysteine,2TMS,isomer #2C=CCN(C(CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C1538.1Standard non polar33892256
Allyl cysteine,2TMS,isomer #2C=CCN(C(CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C1799.5Standard polar33892256
Allyl cysteine,2TMS,isomer #3C=CCN(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C1646.2Semi standard non polar33892256
Allyl cysteine,2TMS,isomer #3C=CCN(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C1677.2Standard non polar33892256
Allyl cysteine,2TMS,isomer #3C=CCN(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C2010.3Standard polar33892256
Allyl cysteine,3TMS,isomer #1C=CCN(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C1690.4Semi standard non polar33892256
Allyl cysteine,3TMS,isomer #1C=CCN(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C1719.9Standard non polar33892256
Allyl cysteine,3TMS,isomer #1C=CCN(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C1759.6Standard polar33892256
Allyl cysteine,2TBDMS,isomer #1C=CCNC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2032.0Semi standard non polar33892256
Allyl cysteine,2TBDMS,isomer #1C=CCNC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2042.3Standard non polar33892256
Allyl cysteine,2TBDMS,isomer #1C=CCNC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2071.6Standard polar33892256
Allyl cysteine,2TBDMS,isomer #2C=CCN(C(CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1983.9Semi standard non polar33892256
Allyl cysteine,2TBDMS,isomer #2C=CCN(C(CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1976.9Standard non polar33892256
Allyl cysteine,2TBDMS,isomer #2C=CCN(C(CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2053.2Standard polar33892256
Allyl cysteine,2TBDMS,isomer #3C=CCN(C(CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2143.6Semi standard non polar33892256
Allyl cysteine,2TBDMS,isomer #3C=CCN(C(CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2101.2Standard non polar33892256
Allyl cysteine,2TBDMS,isomer #3C=CCN(C(CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2203.1Standard polar33892256
Allyl cysteine,3TBDMS,isomer #1C=CCN(C(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2356.5Semi standard non polar33892256
Allyl cysteine,3TBDMS,isomer #1C=CCN(C(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2356.0Standard non polar33892256
Allyl cysteine,3TBDMS,isomer #1C=CCN(C(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2151.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Allyl cysteine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kf-9600000000-1bf36d8dfcdd3cb851382021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allyl cysteine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allyl cysteine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allyl cysteine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allyl cysteine GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allyl cysteine GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allyl cysteine GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allyl cysteine GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl cysteine 10V, Positive-QTOFsplash10-02jl-5900000000-86f22efef1692f949c772021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl cysteine 20V, Positive-QTOFsplash10-05nf-9200000000-fd41fbbe22055596be222021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl cysteine 40V, Positive-QTOFsplash10-007o-9000000000-c71dae4caa2eed685d642021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl cysteine 10V, Negative-QTOFsplash10-01t9-4900000000-376ba1d55f6918fa5a462021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl cysteine 20V, Negative-QTOFsplash10-0089-9400000000-03ff5d4efe6946a3148b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl cysteine 40V, Negative-QTOFsplash10-001i-9000000000-942ac689538269d6ca7b2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID11633041
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkS-Allylcysteine
METLIN IDNot Available
PubChem Compound23437571
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 References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]