Hmdb loader
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-05-22 14:17:51 UTC
Update Date2021-09-14 15:45:52 UTC
HMDB IDHMDB0002381
Secondary Accession Numbers
  • HMDB02381
Metabolite Identification
Common NameN-Acetylcystathionine
DescriptionN-Acetylcystathionine belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. N-Acetylcystathionine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make N-acetylcystathionine a potential biomarker for the consumption of these foods. N-Acetylcystathionine, with regard to humans, has been linked to the inborn metabolic disorder cystathioninuria. Based on a literature review very few articles have been published on N-Acetylcystathionine.
Structure
Data?1582752247
Synonyms
ValueSource
N-MonoacetylcystathionineHMDB, MeSH
Nac-cystaHMDB, MeSH
S-(2-(acetylamino)-2-Carboxyethyl)-L-homocysteineHMDB
S-(L-2-(acetylamino)-2-Carboxyethyl)-L-homocysteineHMDB, MeSH
(2S)-2-Amino-4-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)butanoateGenerator, HMDB
(2S)-2-Amino-4-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulphanyl)butanoateGenerator, HMDB
(2S)-2-Amino-4-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulphanyl)butanoic acidGenerator, HMDB
Chemical FormulaC9H16N2O5S
Average Molecular Weight264.299
Monoisotopic Molecular Weight264.077992322
IUPAC Name(2S)-2-amino-4-[(2-carboxy-2-acetamidoethyl)sulfanyl]butanoic acid
Traditional Name(2S)-2-amino-4-[(2-carboxy-2-acetamidoethyl)sulfanyl]butanoic acid
CAS Registry Number20619-80-1
SMILES
CC(=O)NC(CSCC[C@H](N)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C9H16N2O5S/c1-5(12)11-7(9(15)16)4-17-3-2-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t6-,7?/m0/s1
InChI KeyQWACVTVBTRSCRL-PKPIPKONSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-alpha amino acids
Alternative Parents
Substituents
  • N-acyl-alpha-amino acid
  • Cysteine or derivatives
  • Alpha-amino acid
  • L-alpha-amino acid
  • Thia fatty acid
  • Dicarboxylic acid or derivatives
  • Fatty acid
  • Fatty acyl
  • Acetamide
  • Amino acid
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Dialkylthioether
  • Thioether
  • Sulfenyl compound
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Primary aliphatic amine
  • Organic oxide
  • Amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
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
Water Solubility3.53 g/LALOGPS
logP-3ALOGPS
logP-3.8ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)1.78ChemAxon
pKa (Strongest Basic)9.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area129.72 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity61.01 m³·mol⁻¹ChemAxon
Polarizability26.06 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
DarkChem[M+H]+161.78631661259
DarkChem[M-H]-154.43531661259
DeepCCS[M+H]+154.20230932474
DeepCCS[M-H]-151.84430932474
DeepCCS[M-2H]-184.99130932474
DeepCCS[M+Na]+160.29630932474
AllCCS[M+H]+156.532859911
AllCCS[M+H-H2O]+153.532859911
AllCCS[M+NH4]+159.232859911
AllCCS[M+Na]+160.032859911
AllCCS[M-H]-156.232859911
AllCCS[M+Na-2H]-157.032859911
AllCCS[M+HCOO]-157.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-AcetylcystathionineCC(=O)NC(CSCC[C@H](N)C(O)=O)C(O)=O3477.7Standard polar33892256
N-AcetylcystathionineCC(=O)NC(CSCC[C@H](N)C(O)=O)C(O)=O2058.1Standard non polar33892256
N-AcetylcystathionineCC(=O)NC(CSCC[C@H](N)C(O)=O)C(O)=O2550.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Acetylcystathionine,1TMS,isomer #1CC(=O)NC(CSCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O2283.9Semi standard non polar33892256
N-Acetylcystathionine,1TMS,isomer #2CC(=O)NC(CSCC[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C2308.7Semi standard non polar33892256
N-Acetylcystathionine,1TMS,isomer #3CC(=O)NC(CSCC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O2358.3Semi standard non polar33892256
N-Acetylcystathionine,1TMS,isomer #4CC(=O)N(C(CSCC[C@H](N)C(=O)O)C(=O)O)[Si](C)(C)C2325.7Semi standard non polar33892256
N-Acetylcystathionine,2TMS,isomer #1CC(=O)NC(CSCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2309.1Semi standard non polar33892256
N-Acetylcystathionine,2TMS,isomer #2CC(=O)NC(CSCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O2345.5Semi standard non polar33892256
N-Acetylcystathionine,2TMS,isomer #3CC(=O)N(C(CSCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C2318.9Semi standard non polar33892256
N-Acetylcystathionine,2TMS,isomer #4CC(=O)NC(CSCC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C2356.9Semi standard non polar33892256
N-Acetylcystathionine,2TMS,isomer #5CC(=O)N(C(CSCC[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C2338.3Semi standard non polar33892256
N-Acetylcystathionine,2TMS,isomer #6CC(=O)N(C(CSCC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O)[Si](C)(C)C2368.2Semi standard non polar33892256
N-Acetylcystathionine,2TMS,isomer #7CC(=O)NC(CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2481.8Semi standard non polar33892256
N-Acetylcystathionine,3TMS,isomer #1CC(=O)NC(CSCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2367.0Semi standard non polar33892256
N-Acetylcystathionine,3TMS,isomer #1CC(=O)NC(CSCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2361.8Standard non polar33892256
N-Acetylcystathionine,3TMS,isomer #1CC(=O)NC(CSCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3057.6Standard polar33892256
N-Acetylcystathionine,3TMS,isomer #2CC(=O)N(C(CSCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2325.7Semi standard non polar33892256
N-Acetylcystathionine,3TMS,isomer #2CC(=O)N(C(CSCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2398.6Standard non polar33892256
N-Acetylcystathionine,3TMS,isomer #2CC(=O)N(C(CSCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3485.2Standard polar33892256
N-Acetylcystathionine,3TMS,isomer #3CC(=O)N(C(CSCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C2367.1Semi standard non polar33892256
N-Acetylcystathionine,3TMS,isomer #3CC(=O)N(C(CSCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C2423.0Standard non polar33892256
N-Acetylcystathionine,3TMS,isomer #3CC(=O)N(C(CSCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C3091.3Standard polar33892256
N-Acetylcystathionine,3TMS,isomer #4CC(=O)NC(CSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2471.5Semi standard non polar33892256
N-Acetylcystathionine,3TMS,isomer #4CC(=O)NC(CSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2406.8Standard non polar33892256
N-Acetylcystathionine,3TMS,isomer #4CC(=O)NC(CSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O3277.2Standard polar33892256
N-Acetylcystathionine,3TMS,isomer #5CC(=O)N(C(CSCC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C2367.1Semi standard non polar33892256
N-Acetylcystathionine,3TMS,isomer #5CC(=O)N(C(CSCC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C2378.3Standard non polar33892256
N-Acetylcystathionine,3TMS,isomer #5CC(=O)N(C(CSCC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C3122.8Standard polar33892256
N-Acetylcystathionine,3TMS,isomer #6CC(=O)NC(CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2469.8Semi standard non polar33892256
N-Acetylcystathionine,3TMS,isomer #6CC(=O)NC(CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2425.2Standard non polar33892256
N-Acetylcystathionine,3TMS,isomer #6CC(=O)NC(CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C3207.8Standard polar33892256
N-Acetylcystathionine,3TMS,isomer #7CC(=O)N(C(CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C2462.4Semi standard non polar33892256
N-Acetylcystathionine,3TMS,isomer #7CC(=O)N(C(CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C2480.4Standard non polar33892256
N-Acetylcystathionine,3TMS,isomer #7CC(=O)N(C(CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C3249.5Standard polar33892256
N-Acetylcystathionine,4TMS,isomer #1CC(=O)N(C(CSCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2361.9Semi standard non polar33892256
N-Acetylcystathionine,4TMS,isomer #1CC(=O)N(C(CSCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2443.0Standard non polar33892256
N-Acetylcystathionine,4TMS,isomer #1CC(=O)N(C(CSCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2709.8Standard polar33892256
N-Acetylcystathionine,4TMS,isomer #2CC(=O)NC(CSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2473.7Semi standard non polar33892256
N-Acetylcystathionine,4TMS,isomer #2CC(=O)NC(CSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2458.5Standard non polar33892256
N-Acetylcystathionine,4TMS,isomer #2CC(=O)NC(CSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2846.8Standard polar33892256
N-Acetylcystathionine,4TMS,isomer #3CC(=O)N(C(CSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C2489.6Semi standard non polar33892256
N-Acetylcystathionine,4TMS,isomer #3CC(=O)N(C(CSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C2524.2Standard non polar33892256
N-Acetylcystathionine,4TMS,isomer #3CC(=O)N(C(CSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C2914.5Standard polar33892256
N-Acetylcystathionine,4TMS,isomer #4CC(=O)N(C(CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2477.0Semi standard non polar33892256
N-Acetylcystathionine,4TMS,isomer #4CC(=O)N(C(CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2521.6Standard non polar33892256
N-Acetylcystathionine,4TMS,isomer #4CC(=O)N(C(CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2890.5Standard polar33892256
N-Acetylcystathionine,5TMS,isomer #1CC(=O)N(C(CSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2511.2Semi standard non polar33892256
N-Acetylcystathionine,5TMS,isomer #1CC(=O)N(C(CSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2545.0Standard non polar33892256
N-Acetylcystathionine,5TMS,isomer #1CC(=O)N(C(CSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2607.8Standard polar33892256
N-Acetylcystathionine,1TBDMS,isomer #1CC(=O)NC(CSCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2548.6Semi standard non polar33892256
N-Acetylcystathionine,1TBDMS,isomer #2CC(=O)NC(CSCC[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2582.2Semi standard non polar33892256
N-Acetylcystathionine,1TBDMS,isomer #3CC(=O)NC(CSCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O2604.3Semi standard non polar33892256
N-Acetylcystathionine,1TBDMS,isomer #4CC(=O)N(C(CSCC[C@H](N)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2576.8Semi standard non polar33892256
N-Acetylcystathionine,2TBDMS,isomer #1CC(=O)NC(CSCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2787.2Semi standard non polar33892256
N-Acetylcystathionine,2TBDMS,isomer #2CC(=O)NC(CSCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2820.7Semi standard non polar33892256
N-Acetylcystathionine,2TBDMS,isomer #3CC(=O)N(C(CSCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2791.8Semi standard non polar33892256
N-Acetylcystathionine,2TBDMS,isomer #4CC(=O)NC(CSCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2853.2Semi standard non polar33892256
N-Acetylcystathionine,2TBDMS,isomer #5CC(=O)N(C(CSCC[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2808.3Semi standard non polar33892256
N-Acetylcystathionine,2TBDMS,isomer #6CC(=O)N(C(CSCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2841.6Semi standard non polar33892256
N-Acetylcystathionine,2TBDMS,isomer #7CC(=O)NC(CSCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2933.7Semi standard non polar33892256
N-Acetylcystathionine,3TBDMS,isomer #1CC(=O)NC(CSCC[C@H](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)C3053.5Semi standard non polar33892256
N-Acetylcystathionine,3TBDMS,isomer #1CC(=O)NC(CSCC[C@H](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)C2913.8Standard non polar33892256
N-Acetylcystathionine,3TBDMS,isomer #1CC(=O)NC(CSCC[C@H](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)C3211.4Standard polar33892256
N-Acetylcystathionine,3TBDMS,isomer #2CC(=O)N(C(CSCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3014.8Semi standard non polar33892256
N-Acetylcystathionine,3TBDMS,isomer #2CC(=O)N(C(CSCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2977.8Standard non polar33892256
N-Acetylcystathionine,3TBDMS,isomer #2CC(=O)N(C(CSCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3515.2Standard polar33892256
N-Acetylcystathionine,3TBDMS,isomer #3CC(=O)N(C(CSCC[C@H](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)C3058.9Semi standard non polar33892256
N-Acetylcystathionine,3TBDMS,isomer #3CC(=O)N(C(CSCC[C@H](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)C2941.5Standard non polar33892256
N-Acetylcystathionine,3TBDMS,isomer #3CC(=O)N(C(CSCC[C@H](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)C3257.7Standard polar33892256
N-Acetylcystathionine,3TBDMS,isomer #4CC(=O)NC(CSCC[C@@H](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)O3189.0Semi standard non polar33892256
N-Acetylcystathionine,3TBDMS,isomer #4CC(=O)NC(CSCC[C@@H](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)O2959.2Standard non polar33892256
N-Acetylcystathionine,3TBDMS,isomer #4CC(=O)NC(CSCC[C@@H](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)O3344.6Standard polar33892256
N-Acetylcystathionine,3TBDMS,isomer #5CC(=O)N(C(CSCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3084.4Semi standard non polar33892256
N-Acetylcystathionine,3TBDMS,isomer #5CC(=O)N(C(CSCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2937.9Standard non polar33892256
N-Acetylcystathionine,3TBDMS,isomer #5CC(=O)N(C(CSCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3279.0Standard polar33892256
N-Acetylcystathionine,3TBDMS,isomer #6CC(=O)NC(CSCC[C@@H](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)C3188.5Semi standard non polar33892256
N-Acetylcystathionine,3TBDMS,isomer #6CC(=O)NC(CSCC[C@@H](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)C2953.3Standard non polar33892256
N-Acetylcystathionine,3TBDMS,isomer #6CC(=O)NC(CSCC[C@@H](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)C3296.8Standard polar33892256
N-Acetylcystathionine,3TBDMS,isomer #7CC(=O)N(C(CSCC[C@@H](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)C3160.5Semi standard non polar33892256
N-Acetylcystathionine,3TBDMS,isomer #7CC(=O)N(C(CSCC[C@@H](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)C2989.9Standard non polar33892256
N-Acetylcystathionine,3TBDMS,isomer #7CC(=O)N(C(CSCC[C@@H](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)C3346.5Standard polar33892256
N-Acetylcystathionine,4TBDMS,isomer #1CC(=O)N(C(CSCC[C@H](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)C)[Si](C)(C)C(C)(C)C3262.9Semi standard non polar33892256
N-Acetylcystathionine,4TBDMS,isomer #1CC(=O)N(C(CSCC[C@H](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)C)[Si](C)(C)C(C)(C)C3135.5Standard non polar33892256
N-Acetylcystathionine,4TBDMS,isomer #1CC(=O)N(C(CSCC[C@H](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)C)[Si](C)(C)C(C)(C)C3116.7Standard polar33892256
N-Acetylcystathionine,4TBDMS,isomer #2CC(=O)NC(CSCC[C@@H](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)C3406.9Semi standard non polar33892256
N-Acetylcystathionine,4TBDMS,isomer #2CC(=O)NC(CSCC[C@@H](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)C3143.1Standard non polar33892256
N-Acetylcystathionine,4TBDMS,isomer #2CC(=O)NC(CSCC[C@@H](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)C3147.7Standard polar33892256
N-Acetylcystathionine,4TBDMS,isomer #3CC(=O)N(C(CSCC[C@@H](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)C3398.8Semi standard non polar33892256
N-Acetylcystathionine,4TBDMS,isomer #3CC(=O)N(C(CSCC[C@@H](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)C3182.6Standard non polar33892256
N-Acetylcystathionine,4TBDMS,isomer #3CC(=O)N(C(CSCC[C@@H](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)C3197.1Standard polar33892256
N-Acetylcystathionine,4TBDMS,isomer #4CC(=O)N(C(CSCC[C@@H](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)C)[Si](C)(C)C(C)(C)C3410.6Semi standard non polar33892256
N-Acetylcystathionine,4TBDMS,isomer #4CC(=O)N(C(CSCC[C@@H](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)C)[Si](C)(C)C(C)(C)C3190.0Standard non polar33892256
N-Acetylcystathionine,4TBDMS,isomer #4CC(=O)N(C(CSCC[C@@H](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)C)[Si](C)(C)C(C)(C)C3180.6Standard polar33892256
N-Acetylcystathionine,5TBDMS,isomer #1CC(=O)N(C(CSCC[C@@H](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)C)[Si](C)(C)C(C)(C)C3615.6Semi standard non polar33892256
N-Acetylcystathionine,5TBDMS,isomer #1CC(=O)N(C(CSCC[C@@H](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)C)[Si](C)(C)C(C)(C)C3363.1Standard non polar33892256
N-Acetylcystathionine,5TBDMS,isomer #1CC(=O)N(C(CSCC[C@@H](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)C)[Si](C)(C)C(C)(C)C3091.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetylcystathionine GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9220000000-72ff365709580fd404f52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetylcystathionine GC-MS (2 TMS) - 70eV, Positivesplash10-006x-9311000000-ad841d4cc92e0e5ed39b2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetylcystathionine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylcystathionine 10V, Positive-QTOFsplash10-014i-0590000000-db0ea3d4b6872a696df62016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylcystathionine 20V, Positive-QTOFsplash10-05px-7930000000-14a2bb074489a863d8c02016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylcystathionine 40V, Positive-QTOFsplash10-0f8i-8900000000-a064391c7ff453f938122016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylcystathionine 10V, Negative-QTOFsplash10-03di-1790000000-5e1a61a1973e6b2179352016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylcystathionine 20V, Negative-QTOFsplash10-001i-3940000000-b45c7441294a694534642016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylcystathionine 40V, Negative-QTOFsplash10-0540-9400000000-1c9a833247eb0f22dd702016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylcystathionine 10V, Positive-QTOFsplash10-014i-0190000000-a4c84ef6ba31ac77260c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylcystathionine 20V, Positive-QTOFsplash10-001i-5910000000-c4cec46a31a8050c90212021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylcystathionine 40V, Positive-QTOFsplash10-000i-9200000000-b70350a9d9bac99e485d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylcystathionine 10V, Negative-QTOFsplash10-01q9-0930000000-edce3554c55e3e70e0212021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylcystathionine 20V, Negative-QTOFsplash10-00lr-0900000000-f1be98f16b54886a8c342021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylcystathionine 40V, Negative-QTOFsplash10-001i-9000000000-25b767f975fe6c4d060f2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm (predicted from logP)
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected and Quantified<40 umol/mmol creatinineAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected and Quantified20.0 (8.8-31.0) umol/mmol creatinineChildren (1-13 years old)BothGamma-Cystathionase deficiency
    • MetaGene: Metabol...
details
Associated Disorders and Diseases
Disease References
Cystathioninuria
  1. G.Frauendienst-Egger, Friedrich K. Trefz (2017). MetaGene: Metabolic & Genetic Information Center (MIC: http://www.metagene.de). METAGENE consortium.
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022987
KNApSAcK IDNot Available
Chemspider ID134252
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6656
PubChem Compound152314
PDB IDNot Available
ChEBI ID88610
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. Watanabe H, Fujita Y, Sugahara K, Kodama H, Ohmori S: Identification of NAc-HCPC and NAc-beta-CEC, and qualitative analyses of sulphur amino acids in the urine of a patient with cystathioninuria using liquid chromatography/atmospheric pressure ionization mass spectrometry. Biol Mass Spectrom. 1991 Oct;20(10):602-8. [PubMed:1793738 ]
  2. Ito O, Zhang J, Zhang M, Sagara Y, Masuoka N, Ubuka T, Kodama H: Priming effect of N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine in human neutrophils and tyrosyl phosphorylation of 45 kDa protein. Clin Chim Acta. 1997 Oct 31;266(2):93-104. [PubMed:9437538 ]