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Showing metabocard for (R)-2-Amino-3-(2-propynylthio)propanoic Acid (HMDB0246154)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:11:25 UTC
Update Date2021-09-26 22:55:02 UTC
HMDB IDHMDB0246154
Secondary Accession NumbersNone
Metabolite Identification
Common Name(R)-2-Amino-3-(2-propynylthio)propanoic Acid
Description(R)-2-Amino-3-(2-propynylthio)propanoic Acid 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 (R)-2-Amino-3-(2-propynylthio)propanoic Acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (r)-2-amino-3-(2-propynylthio)propanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (R)-2-Amino-3-(2-propynylthio)propanoic Acid 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 HMDB0246154 ((R)-2-Amino-3-(2-propynylthio)propanoic Acid)


  Mrv1652309112101112D          

 10  9  0  0  0  0            999 V2000
    1.0461    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
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3D MOL for HMDB0246154 ((R)-2-Amino-3-(2-propynylthio)propanoic Acid)

HMDB0246154
     RDKit          3D
(R)-2-Amino-3-(2-propynylthio)propanoic Acid
 19 18  0  0  0  0  0  0  0  0999 V2000
    3.8788    0.1556   -1.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619    0.2618   -1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8490    0.3811   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929   -1.2028   -0.0943 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786   -1.1238    1.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -0.1772    0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9819    1.1605    0.4289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149   -0.6719   -0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5084   -1.8290   -0.7801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0144    0.1252   -1.7785 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6794    0.0693   -2.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283    0.6297    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631    1.1235   -0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655   -2.1514    1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365   -0.7288    2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2845   -0.1438    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    1.5822    1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324    1.7217   -0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7760    0.8180   -1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  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
  3 12  1  0
  3 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
 10 19  1  0
M  END
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3D SDF for HMDB0246154 ((R)-2-Amino-3-(2-propynylthio)propanoic Acid)


  Mrv1652309112101112D          

 10  9  0  0  0  0            999 V2000
    1.0461    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246154

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CSCC#C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO2S/c1-2-3-10-4-5(7)6(8)9/h1,5H,3-4,7H2,(H,8,9)

> <INCHI_KEY>
JAKVEOCMEMGHGB-UHFFFAOYSA-N

> <FORMULA>
C6H9NO2S

> <MOLECULAR_WEIGHT>
159.2

> <EXACT_MASS>
159.035399708

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
16.353646827926845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-(prop-2-yn-1-ylsulfanyl)propanoic acid

> <ALOGPS_LOGP>
-1.50

> <JCHEM_LOGP>
-2.2810393708875916

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.158948537772024

> <JCHEM_PKA_STRONGEST_BASIC>
9.126612475918925

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
40.504

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-(prop-2-yn-1-ylsulfanyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0246154 ((R)-2-Amino-3-(2-propynylthio)propanoic Acid)

HMDB0246154
     RDKit          3D
(R)-2-Amino-3-(2-propynylthio)propanoic Acid
 19 18  0  0  0  0  0  0  0  0999 V2000
    3.8788    0.1556   -1.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619    0.2618   -1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8490    0.3811   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929   -1.2028   -0.0943 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786   -1.1238    1.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -0.1772    0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9819    1.1605    0.4289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149   -0.6719   -0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5084   -1.8290   -0.7801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0144    0.1252   -1.7785 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6794    0.0693   -2.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283    0.6297    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631    1.1235   -0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655   -2.1514    1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365   -0.7288    2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2845   -0.1438    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    1.5822    1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324    1.7217   -0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7760    0.8180   -1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  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
  3 12  1  0
  3 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
 10 19  1  0
M  END
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PDB for HMDB0246154 ((R)-2-Amino-3-(2-propynylthio)propanoic Acid)

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       1.953   4.207   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       5.954   3.437   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       8.621   4.977   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0246154 ((R)-2-Amino-3-(2-propynylthio)propanoic Acid)

COMPND    HMDB0246154
HETATM    1  C1  UNL     1       3.879   0.156  -1.926  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.962   0.262  -1.145  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.849   0.381  -0.174  1.00  0.00           C  
HETATM    4  S1  UNL     1       0.993  -1.203  -0.094  1.00  0.00           S  
HETATM    5  C4  UNL     1      -0.379  -1.124   1.079  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.460  -0.177   0.599  1.00  0.00           C  
HETATM    7  N1  UNL     1      -0.982   1.161   0.429  1.00  0.00           N  
HETATM    8  C6  UNL     1      -2.015  -0.672  -0.662  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.508  -1.829  -0.780  1.00  0.00           O  
HETATM   10  O2  UNL     1      -2.014   0.125  -1.779  1.00  0.00           O  
HETATM   11  H1  UNL     1       4.679   0.069  -2.615  1.00  0.00           H  
HETATM   12  H2  UNL     1       2.228   0.630   0.839  1.00  0.00           H  
HETATM   13  H3  UNL     1       1.163   1.123  -0.595  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.765  -2.151   1.220  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.036  -0.729   2.070  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.285  -0.144   1.347  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.800   1.582   1.363  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.732   1.722  -0.042  1.00  0.00           H  
HETATM   19  H9  UNL     1      -2.776   0.818  -1.838  1.00  0.00           H  
CONECT    1    2    2    2   11
CONECT    2    3
CONECT    3    4   12   13
CONECT    4    5
CONECT    5    6   14   15
CONECT    6    7    8   16
CONECT    7   17   18
CONECT    8    9    9   10
CONECT   10   19
END
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SMILES for HMDB0246154 ((R)-2-Amino-3-(2-propynylthio)propanoic Acid)

NC(CSCC#C)C(O)=O
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INCHI for HMDB0246154 ((R)-2-Amino-3-(2-propynylthio)propanoic Acid)

InChI=1S/C6H9NO2S/c1-2-3-10-4-5(7)6(8)9/h1,5H,3-4,7H2,(H,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(R)-2-Amino-3-(2-propynylthio)propanoateGenerator
Chemical FormulaC6H9NO2S
Average Molecular Weight159.2
Monoisotopic Molecular Weight159.035399708
IUPAC Name2-amino-3-(prop-2-yn-1-ylsulfanyl)propanoic acid
Traditional Name2-amino-3-(prop-2-yn-1-ylsulfanyl)propanoic acid
CAS Registry NumberNot Available
SMILES
NC(CSCC#C)C(O)=O
InChI Identifier
InChI=1S/C6H9NO2S/c1-2-3-10-4-5(7)6(8)9/h1,5H,3-4,7H2,(H,8,9)
InChI KeyJAKVEOCMEMGHGB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentCysteine and derivatives
Alternative Parents
Substituents
  • Cysteine or derivatives
  • Alpha-amino acid
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Thioether
  • Sulfenyl compound
  • Dialkylthioether
  • Acetylide
  • Carbonyl group
  • Amine
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Primary aliphatic amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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-1.5ALOGPS
logP-2.3ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)2.16ChemAxon
pKa (Strongest Basic)9.13ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity40.5 m³·mol⁻¹ChemAxon
Polarizability16.35 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]+128.43930932474
DeepCCS[M-H]-125.63730932474
DeepCCS[M-2H]-162.08630932474
DeepCCS[M+Na]+136.74830932474
AllCCS[M+H]+135.232859911
AllCCS[M+H-H2O]+131.332859911
AllCCS[M+NH4]+138.732859911
AllCCS[M+Na]+139.732859911
AllCCS[M-H]-134.332859911
AllCCS[M+Na-2H]-136.632859911
AllCCS[M+HCOO]-139.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.268 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.02 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid929.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid356.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid45.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid214.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid74.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid274.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid354.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)746.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid705.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid110.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid809.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid208.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid216.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate519.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA338.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water277.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(R)-2-Amino-3-(2-propynylthio)propanoic AcidNC(CSCC#C)C(O)=O2528.8Standard polar33892256
(R)-2-Amino-3-(2-propynylthio)propanoic AcidNC(CSCC#C)C(O)=O1361.7Standard non polar33892256
(R)-2-Amino-3-(2-propynylthio)propanoic AcidNC(CSCC#C)C(O)=O1487.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(R)-2-Amino-3-(2-propynylthio)propanoic Acid,2TMS,isomer #1C#CCSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1566.5Semi standard non polar33892256
(R)-2-Amino-3-(2-propynylthio)propanoic Acid,2TMS,isomer #1C#CCSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1540.7Standard non polar33892256
(R)-2-Amino-3-(2-propynylthio)propanoic Acid,2TMS,isomer #1C#CCSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C2102.2Standard polar33892256
(R)-2-Amino-3-(2-propynylthio)propanoic Acid,2TMS,isomer #2C#CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1738.4Semi standard non polar33892256
(R)-2-Amino-3-(2-propynylthio)propanoic Acid,2TMS,isomer #2C#CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1621.1Standard non polar33892256
(R)-2-Amino-3-(2-propynylthio)propanoic Acid,2TMS,isomer #2C#CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2335.9Standard polar33892256
(R)-2-Amino-3-(2-propynylthio)propanoic Acid,3TMS,isomer #1C#CCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1737.2Semi standard non polar33892256
(R)-2-Amino-3-(2-propynylthio)propanoic Acid,3TMS,isomer #1C#CCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1681.8Standard non polar33892256
(R)-2-Amino-3-(2-propynylthio)propanoic Acid,3TMS,isomer #1C#CCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2007.2Standard polar33892256
(R)-2-Amino-3-(2-propynylthio)propanoic Acid,2TBDMS,isomer #1C#CCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2008.7Semi standard non polar33892256
(R)-2-Amino-3-(2-propynylthio)propanoic Acid,2TBDMS,isomer #1C#CCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1978.0Standard non polar33892256
(R)-2-Amino-3-(2-propynylthio)propanoic Acid,2TBDMS,isomer #1C#CCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2273.2Standard polar33892256
(R)-2-Amino-3-(2-propynylthio)propanoic Acid,2TBDMS,isomer #2C#CCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2162.5Semi standard non polar33892256
(R)-2-Amino-3-(2-propynylthio)propanoic Acid,2TBDMS,isomer #2C#CCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2051.1Standard non polar33892256
(R)-2-Amino-3-(2-propynylthio)propanoic Acid,2TBDMS,isomer #2C#CCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2413.1Standard polar33892256
(R)-2-Amino-3-(2-propynylthio)propanoic Acid,3TBDMS,isomer #1C#CCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2399.4Semi standard non polar33892256
(R)-2-Amino-3-(2-propynylthio)propanoic Acid,3TBDMS,isomer #1C#CCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2304.6Standard non polar33892256
(R)-2-Amino-3-(2-propynylthio)propanoic Acid,3TBDMS,isomer #1C#CCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2291.6Standard polar33892256
Spectra
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 ID13598405
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21201343
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 ]