Record Information
Version1.0
Creation date2010-04-08 22:10:18 UTC
Update date2018-01-23 19:24:31 UTC
Primary IDFDB012672
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(±)-Cystine
DescriptionFlavouring ingredient. (±)-Cystine is found in many foods, some of which are green bell pepper, green zucchini, italian sweet red pepper, and red bell pepper.
CAS Number923-32-0
Structure
Thumb
Synonyms
SynonymSource
3,3'-Dithiobis(2-aminopropanoic acid)ChEBI
alpha-diamino-beta-Dithiolactic acidChEBI
CistinaChEBI
CystinChEBI
DicysteineChEBI
ZystinChEBI
3,3'-Dithiobis(2-aminopropanoate)Generator
a-diamino-b-DithiolactateGenerator
a-diamino-b-Dithiolactic acidGenerator
alpha-diamino-beta-DithiolactateGenerator
α-diamino-β-dithiolactateGenerator
α-diamino-β-dithiolactic acidGenerator
L CystineMeSH
Copper cystinateMeSH
L-CystineMeSH
(+)-3,3'-DITHIO-bis-(2-AMINOPROPIONIC)biospider
(+/-)-3,3'-Dithiobis(2-aminopropionicacid)biospider
3,3'-disulfanediylbis(2-aminopropanoic acid)biospider
3,3'-Dithiobis (2-aminopropanoic acid)biospider
3,3'-Dithiobis(2-aminopropanoic acid), dl-biospider
Beta,beta'-dithioalanine, DL-biospider
Cystein disulfidebiospider
Cystine DL-formbiospider
Cystine, 9CI, USAN; (±)-formdb_source
Cystine, DL-biospider
DL-cystinebiospider
Meso-cystinebiospider
Propanoic acid, 3,3'-dithiobis[2-amino-, [R-(R*,R*)]-biospider
Predicted Properties
PropertyValueSource
Water Solubility16.8 g/LALOGPS
logP-3.2ALOGPS
logP-5.9ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)1.56ChemAxon
pKa (Strongest Basic)9.34ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area126.64 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity54.87 m³·mol⁻¹ChemAxon
Polarizability22.78 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H12N2O4S2
IUPAC name2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid
InChI IdentifierInChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
InChI KeyLEVWYRKDKASIDU-UHFFFAOYSA-N
Isomeric SMILESNC(CSSCC(N)C(O)=O)C(O)=O
Average Molecular Weight240.3
Monoisotopic Molecular Weight240.023848262
Classification
DescriptionThis compound belongs to the class of chemical entities known as cysteine and derivatives. These 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.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic acids and derivatives
Sub ClassCarboxylic acids and derivatives
Direct ParentCysteine and derivatives
Alternative Parents
Substituents
  • Cysteine or derivatives
  • Alpha-amino acid
  • Dicarboxylic acid or derivatives
  • Organic disulfide
  • Dialkyldisulfide
  • Amino acid
  • Sulfenyl compound
  • Carboxylic acid
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Organopnictogen compound
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 29.99%; H 5.03%; N 11.66%; O 26.63%; S 26.69%DFC
Melting PointMp 260°DFC
Boiling PointNot Available
Experimental Water Solubility0.05 mg/mL at 25 oCBEILSTEIN
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0076-9400000000-211575093fd775db5d54View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006w-2970000000-b80e0aef184b74ce7a36View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00re-4910000000-a09277c5a6bfc432eb79View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00xu-9600000000-0518bfcaab380952c123View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-3590000000-aa667d3c092c5af3ae7fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00xr-5910000000-122bd251359ca80b184cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dr-9300000000-bbb14e684ff7c06e7916View in MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC01420
Pubchem Compound ID595
Pubchem Substance IDNot Available
ChEBI ID17376
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDHHZ63-J:HJQ30-S
EAFUS ID815
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Saxholt, E., et al. 'Danish food composition databank, revision 7.' Department of Nutrition, National Food Institute, Technical University of Denmark (2008).