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Showing NP-Card for S-Propenylcysteine (NP0046219)

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Record Information
Version2.0
Created at2022-03-17 19:50:25 UTC
Updated at2022-03-17 19:50:25 UTC
NP-MRD IDNP0046219
Secondary Accession NumbersNone
Natural Product Identification
Common NameS-Propenylcysteine
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046219 (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 NP0046219 (S-Propenylcysteine)

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3D SDF for NP0046219 (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>
NP0046219

> <DATABASE_NAME>
NP-MRD

> <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 NP0046219 (S-Propenylcysteine)
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PDB for NP0046219 (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 NP0046219 (S-Propenylcysteine)
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SMILES for NP0046219 (S-Propenylcysteine)
C\C=C\SC[C@H](N)C(O)=O
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INCHI for NP0046219 (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 JSmol
Synonyms
ValueSource
S-1-Propenyl-L-cysteineMeSH
Chemical FormulaC6H11NO2S
Average Mass161.2220 Da
Monoisotopic Mass161.05105 Da
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
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium sativumFooDB
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
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003690  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11989381  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available