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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:48:55 UTC
Update Date2021-10-01 20:00:52 UTC
HMDB IDHMDB0250712
Secondary Accession NumbersNone
Metabolite Identification
Common NameCystine
Description(±)-Cystine, also known as dicysteine or cistina, 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 (±)-Cystine is found, on average, in the highest concentration within a few different foods, such as red bell peppers (Capsicum annuum), italian sweet red peppers (Capsicum annuum), and green zucchinis (Cucurbita pepo var. cylindrica) and in a lower concentration in green bell peppers (Capsicum annuum) and beer. This could make (±)-cystine a potential biomarker for the consumption of these foods (±)-Cystine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on (±)-Cystine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cystine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cystine 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
Thumb
Synonyms
ValueSource
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
CystineMeSH
Chemical FormulaC6H12N2O4S2
Average Molecular Weight240.3
Monoisotopic Molecular Weight240.023848262
IUPAC Name2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid
Traditional Namecystine
CAS Registry NumberNot Available
SMILES
NC(CSSCC(N)C(O)=O)C(O)=O
InChI Identifier
InChI=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
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
  • 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
Ontology
Not 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
logP10(-3.2) g/LALOGPS
logP10(-5.9) g/LChemAxon
logS10(-1.2) g/LALOGPS
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
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]+144.12830932474
DeepCCS[M-H]-140.13330932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cystine,2TMS,isomer #3C[Si](C)(C)NC(CSSCC(N)C(=O)O[Si](C)(C)C)C(=O)O2293.8Semi standard non polar33892256
Cystine,2TMS,isomer #3C[Si](C)(C)NC(CSSCC(N)C(=O)O[Si](C)(C)C)C(=O)O2225.8Standard non polar33892256
Cystine,2TMS,isomer #3C[Si](C)(C)NC(CSSCC(N)C(=O)O[Si](C)(C)C)C(=O)O3827.1Standard polar33892256
Cystine,2TMS,isomer #5C[Si](C)(C)N(C(CSSCC(N)C(=O)O)C(=O)O)[Si](C)(C)C2475.5Semi standard non polar33892256
Cystine,2TMS,isomer #5C[Si](C)(C)N(C(CSSCC(N)C(=O)O)C(=O)O)[Si](C)(C)C2295.3Standard non polar33892256
Cystine,2TMS,isomer #5C[Si](C)(C)N(C(CSSCC(N)C(=O)O)C(=O)O)[Si](C)(C)C4201.1Standard polar33892256
Cystine,3TMS,isomer #1C[Si](C)(C)NC(CSSCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2302.7Semi standard non polar33892256
Cystine,3TMS,isomer #1C[Si](C)(C)NC(CSSCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2285.3Standard non polar33892256
Cystine,3TMS,isomer #1C[Si](C)(C)NC(CSSCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3448.6Standard polar33892256
Cystine,3TMS,isomer #2C[Si](C)(C)NC(CSSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O2352.7Semi standard non polar33892256
Cystine,3TMS,isomer #2C[Si](C)(C)NC(CSSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O2279.3Standard non polar33892256
Cystine,3TMS,isomer #2C[Si](C)(C)NC(CSSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O3300.3Standard polar33892256
Cystine,3TMS,isomer #3C[Si](C)(C)OC(=O)C(CSSCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2449.9Semi standard non polar33892256
Cystine,3TMS,isomer #3C[Si](C)(C)OC(=O)C(CSSCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2333.1Standard non polar33892256
Cystine,3TMS,isomer #3C[Si](C)(C)OC(=O)C(CSSCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C3710.0Standard polar33892256
Cystine,3TMS,isomer #4C[Si](C)(C)OC(=O)C(N)CSSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2461.9Semi standard non polar33892256
Cystine,3TMS,isomer #4C[Si](C)(C)OC(=O)C(N)CSSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2371.0Standard non polar33892256
Cystine,3TMS,isomer #4C[Si](C)(C)OC(=O)C(N)CSSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C3559.5Standard polar33892256
Cystine,3TMS,isomer #5C[Si](C)(C)NC(CSSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2492.7Semi standard non polar33892256
Cystine,3TMS,isomer #5C[Si](C)(C)NC(CSSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2362.6Standard non polar33892256
Cystine,3TMS,isomer #5C[Si](C)(C)NC(CSSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O3419.0Standard polar33892256
Cystine,4TMS,isomer #1C[Si](C)(C)NC(CSSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2352.0Semi standard non polar33892256
Cystine,4TMS,isomer #1C[Si](C)(C)NC(CSSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2338.6Standard non polar33892256
Cystine,4TMS,isomer #1C[Si](C)(C)NC(CSSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2846.3Standard polar33892256
Cystine,4TMS,isomer #2C[Si](C)(C)OC(=O)C(N)CSSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2440.0Semi standard non polar33892256
Cystine,4TMS,isomer #2C[Si](C)(C)OC(=O)C(N)CSSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2417.0Standard non polar33892256
Cystine,4TMS,isomer #2C[Si](C)(C)OC(=O)C(N)CSSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3291.3Standard polar33892256
Cystine,4TMS,isomer #3C[Si](C)(C)NC(CSSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2482.3Semi standard non polar33892256
Cystine,4TMS,isomer #3C[Si](C)(C)NC(CSSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2432.3Standard non polar33892256
Cystine,4TMS,isomer #3C[Si](C)(C)NC(CSSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2998.8Standard polar33892256
Cystine,4TMS,isomer #4C[Si](C)(C)NC(CSSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2484.8Semi standard non polar33892256
Cystine,4TMS,isomer #4C[Si](C)(C)NC(CSSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2406.1Standard non polar33892256
Cystine,4TMS,isomer #4C[Si](C)(C)NC(CSSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O3041.0Standard polar33892256
Cystine,4TMS,isomer #5C[Si](C)(C)N(C(CSSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C2674.3Semi standard non polar33892256
Cystine,4TMS,isomer #5C[Si](C)(C)N(C(CSSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C2530.5Standard non polar33892256
Cystine,4TMS,isomer #5C[Si](C)(C)N(C(CSSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C3138.8Standard polar33892256
Cystine,5TMS,isomer #1C[Si](C)(C)NC(CSSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2471.7Semi standard non polar33892256
Cystine,5TMS,isomer #1C[Si](C)(C)NC(CSSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2451.1Standard non polar33892256
Cystine,5TMS,isomer #1C[Si](C)(C)NC(CSSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2684.1Standard polar33892256
Cystine,5TMS,isomer #2C[Si](C)(C)OC(=O)C(CSSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2647.6Semi standard non polar33892256
Cystine,5TMS,isomer #2C[Si](C)(C)OC(=O)C(CSSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2558.4Standard non polar33892256
Cystine,5TMS,isomer #2C[Si](C)(C)OC(=O)C(CSSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2836.5Standard polar33892256
Cystine,6TMS,isomer #1C[Si](C)(C)OC(=O)C(CSSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2650.2Semi standard non polar33892256
Cystine,6TMS,isomer #1C[Si](C)(C)OC(=O)C(CSSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2575.6Standard non polar33892256
Cystine,6TMS,isomer #1C[Si](C)(C)OC(=O)C(CSSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2584.7Standard polar33892256
Cystine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CSSCC(N)C(=O)O)C(=O)O2560.7Semi standard non polar33892256
Cystine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CSSCC(N)C(=O)O)C(=O)O2382.9Standard non polar33892256
Cystine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CSSCC(N)C(=O)O)C(=O)O4406.4Standard polar33892256
Cystine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CSSCC(N)C(=O)O[Si](C)(C)C(C)(C)C2719.8Semi standard non polar33892256
Cystine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CSSCC(N)C(=O)O[Si](C)(C)C(C)(C)C2667.2Standard non polar33892256
Cystine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CSSCC(N)C(=O)O[Si](C)(C)C(C)(C)C3969.5Standard polar33892256
Cystine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CSSCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2949.7Semi standard non polar33892256
Cystine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CSSCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2882.0Standard non polar33892256
Cystine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CSSCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3470.4Standard polar33892256
Cystine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CSSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O3016.7Semi standard non polar33892256
Cystine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CSSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2849.9Standard non polar33892256
Cystine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CSSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O3354.5Standard polar33892256
Cystine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CSSCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3128.0Semi standard non polar33892256
Cystine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CSSCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2938.7Standard non polar33892256
Cystine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CSSCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3628.2Standard polar33892256
Cystine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(N)CSSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3112.4Semi standard non polar33892256
Cystine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(N)CSSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2930.4Standard non polar33892256
Cystine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(N)CSSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3524.9Standard polar33892256
Cystine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(CSSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3144.0Semi standard non polar33892256
Cystine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(CSSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2911.8Standard non polar33892256
Cystine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(CSSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3443.5Standard polar33892256
Cystine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CSSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3189.7Semi standard non polar33892256
Cystine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CSSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3028.6Standard non polar33892256
Cystine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CSSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3173.3Standard polar33892256
Cystine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)CSSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3286.6Semi standard non polar33892256
Cystine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)CSSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3131.1Standard non polar33892256
Cystine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)CSSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3402.7Standard polar33892256
Cystine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CSSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3347.7Semi standard non polar33892256
Cystine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CSSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3096.1Standard non polar33892256
Cystine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CSSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3246.8Standard polar33892256
Cystine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CSSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3356.7Semi standard non polar33892256
Cystine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CSSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3108.8Standard non polar33892256
Cystine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CSSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3275.5Standard polar33892256
Cystine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(CSSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3482.5Semi standard non polar33892256
Cystine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(CSSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3160.2Standard non polar33892256
Cystine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(CSSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3328.8Standard polar33892256
Cystine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CSSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3508.1Semi standard non polar33892256
Cystine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CSSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3278.0Standard non polar33892256
Cystine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CSSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3125.0Standard polar33892256
Cystine,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CSSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3687.5Semi standard non polar33892256
Cystine,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CSSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3345.2Standard non polar33892256
Cystine,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CSSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3171.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cystine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0076-9400000000-211575093fd775db5d542016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cystine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cystine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cystine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cystine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cystine GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cystine GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cystine GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cystine GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cystine GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cystine GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cystine GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cystine GC-MS (TBDMS_2_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Cystine 45V, Positive-QTOFsplash10-00di-0900000000-5a19ff734bcd40869a902021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cystine 40V, Positive-QTOFsplash10-00di-9000000000-f59312e083a13b438d242021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cystine 30V, Positive-QTOFsplash10-0fdo-0950000000-805d319cf0d591a73f262021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cystine 40V, Positive-QTOFsplash10-00di-9200000000-c671d73afcd513c5f5792021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cystine 10V, Positive-QTOFsplash10-00di-2920000000-8bbb4d9d7ea853a3968f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cystine 20V, Positive-QTOFsplash10-00di-9800000000-96dafa6ed3a089cd2a6b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cystine 10V, Positive-QTOFsplash10-0006-0090000000-97841ddffa4f9c8109cc2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cystine 20V, Positive-QTOFsplash10-0uk9-0910000000-2afc11982fb1e54797db2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cystine 40V, Positive-QTOFsplash10-00di-9200000000-521b9de09d2b76e2d3a62021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cystine 40V, Positive-QTOFsplash10-00di-9200000000-fbe5de2392c3629cda632021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cystine 30V, Positive-QTOFsplash10-00di-6900000000-ecb2c797fa6600585c122021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cystine 15V, Positive-QTOFsplash10-0udi-0900000000-95281edec090a6e3b32e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cystine 30V, Positive-QTOFsplash10-00di-6900000000-092623bba64f1a680b6e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cystine 20V, Positive-QTOFsplash10-0006-0190000000-aefee0a8da5c67031ce62021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cystine 40V, Positive-QTOFsplash10-00di-0900000000-a20ed3fd8e00af868afe2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cystine 35V, Positive-QTOFsplash10-0fk9-0910000000-73da277f33c111c3a8742021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cystine 25V, Positive-QTOFsplash10-0006-0590000000-410c43323c087232d5c82021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cystine 10V, Positive-QTOFsplash10-006w-2970000000-b80e0aef184b74ce7a362016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cystine 20V, Positive-QTOFsplash10-00re-4910000000-a09277c5a6bfc432eb792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cystine 40V, Positive-QTOFsplash10-00xu-9600000000-0518bfcaab380952c1232016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cystine 10V, Negative-QTOFsplash10-000i-3590000000-aa667d3c092c5af3ae7f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cystine 20V, Negative-QTOFsplash10-00xr-5910000000-122bd251359ca80b184c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cystine 40V, Negative-QTOFsplash10-00dr-9300000000-bbb14e684ff7c06e79162016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cystine 10V, Positive-QTOFsplash10-0006-0290000000-5af87c1786d67d2ad3552021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cystine 20V, Positive-QTOFsplash10-00di-6900000000-f31d147cecd4c3a4d2eb2021-10-12Wishart 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 IDFDB012672
KNApSAcK IDNot Available
Chemspider ID575
KEGG Compound IDC01420
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCystine
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID17376
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1241731
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 ]

Enzymes

General function:
Involved in catalytic activity
Specific function:
Involved in the high-affinity, sodium-independent transport of cystine and neutral and dibasic amino acids (system B(0,+)-like activity). May function as an activator of SLC7A9 and be involved in the high-affinity reabsorption of cystine in the kidney tubule
Gene Name:
SLC3A1
Uniprot ID:
Q07837
Molecular weight:
78851.4
General function:
Involved in transport
Specific function:
Involved in the high-affinity, sodium-independent transport of cystine and neutral and dibasic amino acids (system b(0,+)-like activity). Thought to be responsible for the high- affinity reabsorption of cystine in the kidney tubule
Gene Name:
SLC7A9
Uniprot ID:
P82251
Molecular weight:
53480.8
General function:
Involved in transport
Specific function:
Sodium-independent, high-affinity exchange of anionic amino acids with high specificity for anionic form of cystine and glutamate.
Gene Name:
SLC7A11
Uniprot ID:
Q9UPY5
Molecular weight:
55422.44
General function:
Involved in L-cystine transmembrane transporter activity
Specific function:
Thought to transport cystine out of lysosomes
Gene Name:
CTNS
Uniprot ID:
O60931
Molecular weight:
41737.6
General function:
Not Available
Specific function:
Involved in the high-affinity sodium-independent transport of cystine and neutral and dibasic amino acids (system B(0,+)-like activity). May function as an activator of SLC7A9 and be involved in the high-affinity reabsorption of cystine in the kidney proximal tubule.
Gene Name:
SLC3A1
Uniprot ID:
Q64319
Molecular weight:
78505.99
General function:
Not Available
Specific function:
Sulphite efflux pump required for the secretion of sulphite as a reducing agent. In the presence of sulphite, cystine in keratin is directly cleaved to cysteine and S-sulphocysteine, and thereby, reduced proteins become accessible to hydrolysis by a variety of secreted endo- and exoproteases. Excretion of sulphite mediated by an efflux pump represents also an detoxification pathway for dermatophytes during infection of the epidermal stratum corneum, hair and nails, which are rich in cysteine.
Gene Name:
SSU1
Uniprot ID:
A3R044
Molecular weight:
41843.58
General function:
Not Available
Specific function:
Seems to play a role in the correct specification of the left-right axis. May antagonize NODAL and BMP4 signaling. Cystine knot-containing proteins play important roles during development, organogenesis, tissue growth and differentiation (By similarity).
Gene Name:
DAND5
Uniprot ID:
Q8N907
Molecular weight:
20179.56
General function:
Not Available
Specific function:
Cystine/H(+) symporter that mediates export of cystine, the oxidized dimer of cysteine, from vacuoles/endodomes.
Gene Name:
ERS1
Uniprot ID:
P17261
Molecular weight:
30116.035
General function:
Not Available
Specific function:
Transporter that mediates the import of cysteine into melanosomes, thereby regulating skin pigmentation (PubMed:33208952). In melanosomes, cysteine import is required both for normal levels of cystine, the oxidized dimer of cysteine, and provide cysteine for the production of the cysteinyldopas used in pheomelanin synthesis, thereby regulating skin pigmentation (PubMed:33208952). Also catalyzes import of cysteine into lysosomes in non-pigmented cells (PubMed:33208952).
Gene Name:
MFSD12
Uniprot ID:
Q6NUT3
Molecular weight:
52074.655