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Showing NP-Card for Cysteine hydrochloride (NP0337324)

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Record Information
Version2.0
Created at2024-09-11 10:20:04 UTC
Updated at2024-09-11 10:20:04 UTC
NP-MRD IDNP0337324
Secondary Accession NumbersNone
Natural Product Identification
Common NameCysteine hydrochloride
Description Cysteine hydrochloride was first documented in 2022 (PMID: 36364065). Based on a literature review a significant number of articles have been published on Cysteine hydrochloride (PMID: 38910531) (PMID: 38540832) (PMID: 38007740) (PMID: 37552922) (PMID: 36906929) (PMID: 36282211).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337324 (Cysteine hydrochloride)


  Mrv2104 05262312522D          

  8  6  0  0  0  0            999 V2000
   -0.2066   -0.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484   -0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084   -0.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3509    0.4534    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084    0.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484    0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066    0.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509   -0.4534    0.0000 Cl  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
  2  6  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
M  END
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3D MOL for NP0337324 (Cysteine hydrochloride)

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3D SDF for NP0337324 (Cysteine hydrochloride)

  Mrv2104 05262312522D          

  8  6  0  0  0  0            999 V2000
   -0.2066   -0.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484   -0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084   -0.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3509    0.4534    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084    0.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484    0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066    0.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509   -0.4534    0.0000 Cl  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
  2  6  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
M  END
> <DATABASE_ID>
NP0337324

> <DATABASE_NAME>
NP-MRD

> <SMILES>
Cl.NC(CS)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C3H7NO2S.ClH/c4-2(1-7)3(5)6;/h2,7H,1,4H2,(H,5,6);1H

> <INCHI_KEY>
IFQSXNOEEPCSLW-UHFFFAOYNA-N

> <FORMULA>
C3H8ClNO2S

> <MOLECULAR_WEIGHT>
157.61

> <EXACT_MASS>
156.9964274

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.464701938988542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-sulfanylpropanoic acid hydrochloride

> <JCHEM_LOGP>
-2.7921332976482773

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.171891903949282

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.345995198078135

> <JCHEM_PKA_STRONGEST_BASIC>
9.053809511128133

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
28.2236

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
cysteine hydrochloride

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337324 (Cysteine hydrochloride)
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PDB for NP0337324 (Cysteine hydrochloride)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  O   UNK     0      -0.386  -1.616   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.770  -0.846   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.002  -1.616   0.000  0.00  0.00           O+0
HETATM    4  S   UNK     0      -4.388   0.846   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0      -3.002   1.616   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.770   0.692   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.386   1.462   0.000  0.00  0.00           N+0
HETATM    8 Cl   UNK     0       4.388  -0.846   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    4    6                                                       
CONECT    6    2    5    7                                                  
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   12    0
END

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3D PDB for NP0337324 (Cysteine hydrochloride)
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SMILES for NP0337324 (Cysteine hydrochloride)
Cl.NC(CS)C(O)=O
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INCHI for NP0337324 (Cysteine hydrochloride)
InChI=1/C3H7NO2S.ClH/c4-2(1-7)3(5)6;/h2,7H,1,4H2,(H,5,6);1H
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SynonymsNot Available
Chemical FormulaC3H8ClNO2S
Average Mass157.6100 Da
Monoisotopic Mass156.99643 Da
IUPAC Name2-amino-3-sulfanylpropanoic acid hydrochloride
Traditional Namecysteine hydrochloride
CAS Registry NumberNot Available
SMILES
Cl.NC(CS)C(O)=O
InChI Identifier
InChI=1/C3H7NO2S.ClH/c4-2(1-7)3(5)6;/h2,7H,1,4H2,(H,5,6);1H
InChI KeyIFQSXNOEEPCSLW-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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-2.8ChemAxon
pKa (Strongest Acidic)2.35ChemAxon
pKa (Strongest Basic)9.05ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity28.22 m³·mol⁻¹ChemAxon
Polarizability11.46 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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCysteine  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Mello DC, Caldas ED: Determination of ethylene-bis-dithiocarbamates and their degradation product ethylenethiourea in dry herbs by UHPLC-MS/MS. Anal Methods. 2024 Jul 11;16(27):4539-4550. doi: 10.1039/d4ay00597j. [PubMed:38910531  ] 
  2. Song Y, Liang H, Peng J, Ding S, Duan X, Shan Y: Application of L-Cysteine Hydrochloride Delays the Ripening of Harvested Tomato Fruit. Foods. 2024 Mar 9;13(6):841. doi: 10.3390/foods13060841. [PubMed:38540832  ] 
  3. Tu C, Wen X: Spectrophotometric Determination of Cysteine Hydrochloride Content by Ferric Chloride-Potassium Ferricyanide. Stud Health Technol Inform. 2023 Nov 23;308:191-198. doi: 10.3233/SHTI230839. [PubMed:38007740  ] 
  4. Qiu M, Qiu L, Deng Q, Fang Z, Sun L, Wang Y, Gooneratne R, Zhao J: L-Cysteine hydrochloride inhibits Aspergillus flavus growth and AFB(1) synthesis by disrupting cell structure and antioxidant system balance. J Hazard Mater. 2023 Oct 5;459:132218. doi: 10.1016/j.jhazmat.2023.132218. Epub  2023 Aug 3. [PubMed:37552922  ] 
  5. Luo J, He R, Lai H, Chen C, Zhu J, Xu Y, Yao F, Ma T, Luo Y, Yi Z, Jiang Y, Gao Z, Wang J, Wang W, Huang H, Wang Y, Ren S, Lin Q, Wang C, Fu F, Zhao D: Improved Carrier Management via a Multifunctional Modifier for High-Quality Low-Bandgap Sn-Pb Perovskites and Efficient All-Perovskite Tandem Solar Cells. Adv Mater. 2023 Jun;35(22):e2300352. doi: 10.1002/adma.202300352. Epub 2023 Apr  21. [PubMed:36906929  ] 
  6. Sun K, Dai Z, Hong W, Zhao J, Zhao H, Luo J, Xie G: Effects of Maillard Reaction on Volatile Compounds and Antioxidant Capacity of Cat Food Attractant. Molecules. 2022 Oct 25;27(21):7239. doi: 10.3390/molecules27217239. [PubMed:36364065  ] 
  7. Xu L, Liu N, Zhan W, Deng Y, Chen Z, Liu X, Gao G, Chen Q, Liu Z, Liang G: Granzyme B Turns Nanoparticle Fluorescence "On" for Imaging Cytotoxic T Lymphocyte Activity in Vivo. ACS Nano. 2022 Nov 22;16(11):19328-19334. doi: 10.1021/acsnano.2c08896. Epub 2022  Oct 25. [PubMed:36282211  ] 
  8. Seroka NS, Taziwa R, Khotseng L: Green Synthesis of Crystalline Silica from Sugarcane Bagasse Ash: Physico-Chemical Properties. Nanomaterials (Basel). 2022 Jun 25;12(13):2184. doi: 10.3390/nano12132184. [PubMed:35808020  ] 
  9. Sharma N, Srivastava S: Diagnosis of Pancreatic Cancer Using miRNA30e Biosensor. Interdiscip Sci. 2022 Dec;14(4):804-813. doi: 10.1007/s12539-022-00531-1. Epub  2022 Jul 3. [PubMed:35781212  ] 
  10. Li J, Gao Y, Cui L, He H, Zheng J, Mo S, Zhou X, Chu S, Sun X, Chen N, Wang H: Combination of monoammonium glycyrrhizinate and cysteine hydrochloride protects mice against acetaminophen-induced liver injury via Keap1/Nrf2/ARE pathway. J Pharm Pharmacol. 2022 May 20;74(5):730-739. doi: 10.1093/jpp/rgab180. [PubMed:35355074  ]