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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2021-09-14 15:41:37 UTC
HMDB IDHMDB0000455
Secondary Accession Numbers
  • HMDB00455
Metabolite Identification
Common NameAllocystathionine
DescriptionAllocystathionine belongs to the class of organic compounds known as cysteines and cysteine derivatives. Cysteine and cysteine derivatives are compounds containing cysteine or a derivative thereof resulting from the reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Allocystathionine is a stereo-isomer of cystathionine. Both cystathionine and allocystathionine are modified amino acids generated by enzymic means from homocysteine and serine. Allocystathionine is a product of enzyme cystathionine synthetase (EC 2.5.1.48) which converts homocysteine into allocystathionine in the sulfur metabolism pathway. It is also the substrate of enzyme cystathionine beta-lyase (EC 4.4.1.8) in the same pathway (KEGG). Cystathionine and allocystathionine can be used by the enzymes cystathionine gamma-lyase (CTH), cysteine dioxygenase (CDO), and sulfinoalanine decarboxylase to produce hypotaurine and then taurine.
Structure
Data?1582752132
Synonyms
ValueSource
a-Amino-g-(2-amino-2-carboxyethylmercapto)-butyric acidHMDB
alpha-Amino-gamma-(2-amino-2-carboxyethylmercapto)-butyric acidHMDB
DL-AllocystathionineHMDB
DL-S-(2-Amino-2-carboxyethyl)-homocysteineHMDB
(2S)-2-Amino-4-[(2-amino-2-carboxyethyl)sulfanyl]butanoateHMDB
(2S)-2-Amino-4-[(2-amino-2-carboxyethyl)sulphanyl]butanoateHMDB
(2S)-2-Amino-4-[(2-amino-2-carboxyethyl)sulphanyl]butanoic acidHMDB
Chemical FormulaC7H14N2O4S
Average Molecular Weight222.262
Monoisotopic Molecular Weight222.067427636
IUPAC Name(2S)-2-amino-4-[(2-amino-2-carboxyethyl)sulfanyl]butanoic acid
Traditional Name(2S)-2-amino-4-[(2-amino-2-carboxyethyl)sulfanyl]butanoic acid
CAS Registry Number535-34-2
SMILES
N[C@@H](CCSCC(N)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5?/m0/s1
InChI KeyILRYLPWNYFXEMH-ROLXFIACSA-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
  • L-alpha-amino acid
  • Thia fatty acid
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Fatty acid
  • Amino acid
  • Carboxylic acid
  • Thioether
  • Dialkylthioether
  • Sulfenyl compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point281 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+MetCCS_train_pos146.6630932474
[M+H]+Not Available146.784http://allccs.zhulab.cn/database/detail?ID=AllCCS00000490
Predicted Molecular Properties
PropertyValueSource
Water Solubility17.3 g/LALOGPS
logP10(-4) g/LALOGPS
logP10(-5.8) g/LChemAxon
logS10(-1.1) g/LALOGPS
pKa (Strongest Acidic)1.79ChemAxon
pKa (Strongest Basic)9.66ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area126.64 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity51.57 m³·mol⁻¹ChemAxon
Polarizability22.24 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]+148.5431661259
DarkChem[M-H]-143.96131661259
AllCCS[M+H]+146.70232859911
AllCCS[M-H]-146.18232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AllocystathionineN[C@@H](CCSCC(N)C(O)=O)C(O)=O2994.3Standard polar33892256
AllocystathionineN[C@@H](CCSCC(N)C(O)=O)C(O)=O1828.4Standard non polar33892256
AllocystathionineN[C@@H](CCSCC(N)C(O)=O)C(O)=O2380.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Allocystathionine,1TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CSCC[C@H](N)C(=O)O2116.1Semi standard non polar33892256
Allocystathionine,1TMS,isomer #2C[Si](C)(C)OC(=O)[C@@H](N)CCSCC(N)C(=O)O2097.3Semi standard non polar33892256
Allocystathionine,1TMS,isomer #3C[Si](C)(C)N[C@@H](CCSCC(N)C(=O)O)C(=O)O2184.1Semi standard non polar33892256
Allocystathionine,1TMS,isomer #4C[Si](C)(C)NC(CSCC[C@H](N)C(=O)O)C(=O)O2181.8Semi standard non polar33892256
Allocystathionine,2TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CSCC[C@H](N)C(=O)O[Si](C)(C)C2119.8Semi standard non polar33892256
Allocystathionine,2TMS,isomer #2C[Si](C)(C)NC(CSCC[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C2164.6Semi standard non polar33892256
Allocystathionine,2TMS,isomer #3C[Si](C)(C)N[C@@H](CCSCC(N)C(=O)O[Si](C)(C)C)C(=O)O2170.0Semi standard non polar33892256
Allocystathionine,2TMS,isomer #4C[Si](C)(C)N[C@@H](CCSCC(N)C(=O)O)C(=O)O[Si](C)(C)C2133.2Semi standard non polar33892256
Allocystathionine,2TMS,isomer #5C[Si](C)(C)NC(CSCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O2145.1Semi standard non polar33892256
Allocystathionine,2TMS,isomer #6C[Si](C)(C)NC(CSCC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O2219.3Semi standard non polar33892256
Allocystathionine,2TMS,isomer #7C[Si](C)(C)N([C@@H](CCSCC(N)C(=O)O)C(=O)O)[Si](C)(C)C2315.5Semi standard non polar33892256
Allocystathionine,2TMS,isomer #8C[Si](C)(C)N(C(CSCC[C@H](N)C(=O)O)C(=O)O)[Si](C)(C)C2331.8Semi standard non polar33892256
Allocystathionine,3TMS,isomer #1C[Si](C)(C)NC(CSCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2160.4Semi standard non polar33892256
Allocystathionine,3TMS,isomer #1C[Si](C)(C)NC(CSCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2222.2Standard non polar33892256
Allocystathionine,3TMS,isomer #1C[Si](C)(C)NC(CSCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3208.0Standard polar33892256
Allocystathionine,3TMS,isomer #10C[Si](C)(C)NC(CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2355.7Semi standard non polar33892256
Allocystathionine,3TMS,isomer #10C[Si](C)(C)NC(CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2257.9Standard non polar33892256
Allocystathionine,3TMS,isomer #10C[Si](C)(C)NC(CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O3123.3Standard polar33892256
Allocystathionine,3TMS,isomer #2C[Si](C)(C)N[C@@H](CCSCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2143.1Semi standard non polar33892256
Allocystathionine,3TMS,isomer #2C[Si](C)(C)N[C@@H](CCSCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2192.3Standard non polar33892256
Allocystathionine,3TMS,isomer #2C[Si](C)(C)N[C@@H](CCSCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3161.2Standard polar33892256
Allocystathionine,3TMS,isomer #3C[Si](C)(C)NC(CSCC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C2232.3Semi standard non polar33892256
Allocystathionine,3TMS,isomer #3C[Si](C)(C)NC(CSCC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C2199.4Standard non polar33892256
Allocystathionine,3TMS,isomer #3C[Si](C)(C)NC(CSCC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C2985.3Standard polar33892256
Allocystathionine,3TMS,isomer #4C[Si](C)(C)OC(=O)C(CSCC[C@H](N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2315.8Semi standard non polar33892256
Allocystathionine,3TMS,isomer #4C[Si](C)(C)OC(=O)C(CSCC[C@H](N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2252.7Standard non polar33892256
Allocystathionine,3TMS,isomer #4C[Si](C)(C)OC(=O)C(CSCC[C@H](N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C3469.3Standard polar33892256
Allocystathionine,3TMS,isomer #5C[Si](C)(C)OC(=O)C(N)CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2286.9Semi standard non polar33892256
Allocystathionine,3TMS,isomer #5C[Si](C)(C)OC(=O)C(N)CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2258.6Standard non polar33892256
Allocystathionine,3TMS,isomer #5C[Si](C)(C)OC(=O)C(N)CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C3241.9Standard polar33892256
Allocystathionine,3TMS,isomer #6C[Si](C)(C)NC(CSCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O2215.4Semi standard non polar33892256
Allocystathionine,3TMS,isomer #6C[Si](C)(C)NC(CSCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O2213.1Standard non polar33892256
Allocystathionine,3TMS,isomer #6C[Si](C)(C)NC(CSCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O2993.3Standard polar33892256
Allocystathionine,3TMS,isomer #7C[Si](C)(C)OC(=O)[C@H](CCSCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2298.5Semi standard non polar33892256
Allocystathionine,3TMS,isomer #7C[Si](C)(C)OC(=O)[C@H](CCSCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2229.3Standard non polar33892256
Allocystathionine,3TMS,isomer #7C[Si](C)(C)OC(=O)[C@H](CCSCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C3415.1Standard polar33892256
Allocystathionine,3TMS,isomer #8C[Si](C)(C)OC(=O)[C@@H](N)CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2297.5Semi standard non polar33892256
Allocystathionine,3TMS,isomer #8C[Si](C)(C)OC(=O)[C@@H](N)CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2300.4Standard non polar33892256
Allocystathionine,3TMS,isomer #8C[Si](C)(C)OC(=O)[C@@H](N)CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C3312.5Standard polar33892256
Allocystathionine,3TMS,isomer #9C[Si](C)(C)N[C@@H](CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2371.5Semi standard non polar33892256
Allocystathionine,3TMS,isomer #9C[Si](C)(C)N[C@@H](CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2270.9Standard non polar33892256
Allocystathionine,3TMS,isomer #9C[Si](C)(C)N[C@@H](CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O3097.4Standard polar33892256
Allocystathionine,4TMS,isomer #1C[Si](C)(C)NC(CSCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2211.0Semi standard non polar33892256
Allocystathionine,4TMS,isomer #1C[Si](C)(C)NC(CSCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2269.4Standard non polar33892256
Allocystathionine,4TMS,isomer #1C[Si](C)(C)NC(CSCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2576.8Standard polar33892256
Allocystathionine,4TMS,isomer #2C[Si](C)(C)OC(=O)C(CSCC[C@H](N)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2298.9Semi standard non polar33892256
Allocystathionine,4TMS,isomer #2C[Si](C)(C)OC(=O)C(CSCC[C@H](N)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2356.8Standard non polar33892256
Allocystathionine,4TMS,isomer #2C[Si](C)(C)OC(=O)C(CSCC[C@H](N)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3068.5Standard polar33892256
Allocystathionine,4TMS,isomer #3C[Si](C)(C)OC(=O)C(N)CSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2280.5Semi standard non polar33892256
Allocystathionine,4TMS,isomer #3C[Si](C)(C)OC(=O)C(N)CSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2318.0Standard non polar33892256
Allocystathionine,4TMS,isomer #3C[Si](C)(C)OC(=O)C(N)CSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3028.1Standard polar33892256
Allocystathionine,4TMS,isomer #4C[Si](C)(C)N[C@@H](CCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2336.5Semi standard non polar33892256
Allocystathionine,4TMS,isomer #4C[Si](C)(C)N[C@@H](CCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2327.2Standard non polar33892256
Allocystathionine,4TMS,isomer #4C[Si](C)(C)N[C@@H](CCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2766.1Standard polar33892256
Allocystathionine,4TMS,isomer #5C[Si](C)(C)NC(CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2321.4Semi standard non polar33892256
Allocystathionine,4TMS,isomer #5C[Si](C)(C)NC(CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2346.6Standard non polar33892256
Allocystathionine,4TMS,isomer #5C[Si](C)(C)NC(CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2735.1Standard polar33892256
Allocystathionine,4TMS,isomer #6C[Si](C)(C)N[C@@H](CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2316.3Semi standard non polar33892256
Allocystathionine,4TMS,isomer #6C[Si](C)(C)N[C@@H](CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2360.2Standard non polar33892256
Allocystathionine,4TMS,isomer #6C[Si](C)(C)N[C@@H](CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2727.0Standard polar33892256
Allocystathionine,4TMS,isomer #7C[Si](C)(C)NC(CSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2327.5Semi standard non polar33892256
Allocystathionine,4TMS,isomer #7C[Si](C)(C)NC(CSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2325.8Standard non polar33892256
Allocystathionine,4TMS,isomer #7C[Si](C)(C)NC(CSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2788.3Standard polar33892256
Allocystathionine,4TMS,isomer #8C[Si](C)(C)N(C(CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C2477.1Semi standard non polar33892256
Allocystathionine,4TMS,isomer #8C[Si](C)(C)N(C(CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C2425.0Standard non polar33892256
Allocystathionine,4TMS,isomer #8C[Si](C)(C)N(C(CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C2874.7Standard polar33892256
Allocystathionine,5TMS,isomer #1C[Si](C)(C)N[C@@H](CCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2310.1Semi standard non polar33892256
Allocystathionine,5TMS,isomer #1C[Si](C)(C)N[C@@H](CCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2383.2Standard non polar33892256
Allocystathionine,5TMS,isomer #1C[Si](C)(C)N[C@@H](CCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2442.5Standard polar33892256
Allocystathionine,5TMS,isomer #2C[Si](C)(C)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)C2333.0Semi standard non polar33892256
Allocystathionine,5TMS,isomer #2C[Si](C)(C)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)C2371.9Standard non polar33892256
Allocystathionine,5TMS,isomer #2C[Si](C)(C)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)C2464.2Standard polar33892256
Allocystathionine,5TMS,isomer #3C[Si](C)(C)OC(=O)C(CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2479.1Semi standard non polar33892256
Allocystathionine,5TMS,isomer #3C[Si](C)(C)OC(=O)C(CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2469.0Standard non polar33892256
Allocystathionine,5TMS,isomer #3C[Si](C)(C)OC(=O)C(CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2587.8Standard polar33892256
Allocystathionine,5TMS,isomer #4C[Si](C)(C)OC(=O)[C@H](CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2498.6Semi standard non polar33892256
Allocystathionine,5TMS,isomer #4C[Si](C)(C)OC(=O)[C@H](CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2468.2Standard non polar33892256
Allocystathionine,5TMS,isomer #4C[Si](C)(C)OC(=O)[C@H](CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2594.1Standard polar33892256
Allocystathionine,6TMS,isomer #1C[Si](C)(C)OC(=O)C(CSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2525.0Semi standard non polar33892256
Allocystathionine,6TMS,isomer #1C[Si](C)(C)OC(=O)C(CSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2487.7Standard non polar33892256
Allocystathionine,6TMS,isomer #1C[Si](C)(C)OC(=O)C(CSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2391.1Standard polar33892256
Allocystathionine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CSCC[C@H](N)C(=O)O2376.5Semi standard non polar33892256
Allocystathionine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCSCC(N)C(=O)O2344.9Semi standard non polar33892256
Allocystathionine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(N)C(=O)O)C(=O)O2438.4Semi standard non polar33892256
Allocystathionine,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CSCC[C@H](N)C(=O)O)C(=O)O2419.2Semi standard non polar33892256
Allocystathionine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CSCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C2573.3Semi standard non polar33892256
Allocystathionine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CSCC[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2648.8Semi standard non polar33892256
Allocystathionine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2658.0Semi standard non polar33892256
Allocystathionine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2633.9Semi standard non polar33892256
Allocystathionine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(CSCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2610.6Semi standard non polar33892256
Allocystathionine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CSCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O2686.4Semi standard non polar33892256
Allocystathionine,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N([C@@H](CCSCC(N)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2752.5Semi standard non polar33892256
Allocystathionine,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)N(C(CSCC[C@H](N)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2764.2Semi standard non polar33892256
Allocystathionine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CSCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2836.6Semi standard non polar33892256
Allocystathionine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CSCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2803.1Standard non polar33892256
Allocystathionine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CSCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3270.7Standard polar33892256
Allocystathionine,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)NC(CSCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3021.9Semi standard non polar33892256
Allocystathionine,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)NC(CSCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2818.5Standard non polar33892256
Allocystathionine,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)NC(CSCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3188.1Standard polar33892256
Allocystathionine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2837.9Semi standard non polar33892256
Allocystathionine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2788.4Standard non polar33892256
Allocystathionine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3217.9Standard polar33892256
Allocystathionine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CSCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2922.8Semi standard non polar33892256
Allocystathionine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CSCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2765.1Standard non polar33892256
Allocystathionine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CSCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C3095.7Standard polar33892256
Allocystathionine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CSCC[C@H](N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3019.0Semi standard non polar33892256
Allocystathionine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CSCC[C@H](N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2850.7Standard non polar33892256
Allocystathionine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CSCC[C@H](N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3422.0Standard polar33892256
Allocystathionine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(N)CSCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2981.2Semi standard non polar33892256
Allocystathionine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(N)CSCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2825.7Standard non polar33892256
Allocystathionine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(N)CSCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3251.7Standard polar33892256
Allocystathionine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CSCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2885.9Semi standard non polar33892256
Allocystathionine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CSCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2776.9Standard non polar33892256
Allocystathionine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CSCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O3103.2Standard polar33892256
Allocystathionine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCSCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2988.4Semi standard non polar33892256
Allocystathionine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCSCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2834.4Standard non polar33892256
Allocystathionine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCSCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3361.1Standard polar33892256
Allocystathionine,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2985.0Semi standard non polar33892256
Allocystathionine,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2853.1Standard non polar33892256
Allocystathionine,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3318.5Standard polar33892256
Allocystathionine,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3048.2Semi standard non polar33892256
Allocystathionine,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2828.4Standard non polar33892256
Allocystathionine,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3176.7Standard polar33892256
Allocystathionine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)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)C3080.3Semi standard non polar33892256
Allocystathionine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)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)C2962.5Standard non polar33892256
Allocystathionine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)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)C2965.9Standard polar33892256
Allocystathionine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CSCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3198.1Semi standard non polar33892256
Allocystathionine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CSCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3066.4Standard non polar33892256
Allocystathionine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CSCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3220.6Standard polar33892256
Allocystathionine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(N)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)C3204.6Semi standard non polar33892256
Allocystathionine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(N)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)C3029.5Standard non polar33892256
Allocystathionine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(N)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)C3181.7Standard polar33892256
Allocystathionine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(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)O3275.7Semi standard non polar33892256
Allocystathionine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(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)O3036.0Standard non polar33892256
Allocystathionine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(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)O3053.5Standard polar33892256
Allocystathionine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)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)C3243.9Semi standard non polar33892256
Allocystathionine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)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)C3015.9Standard non polar33892256
Allocystathionine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)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)C3033.7Standard polar33892256
Allocystathionine,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(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)C3230.0Semi standard non polar33892256
Allocystathionine,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(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)C3025.6Standard non polar33892256
Allocystathionine,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(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)C3030.5Standard polar33892256
Allocystathionine,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)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)O3240.2Semi standard non polar33892256
Allocystathionine,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)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)O3020.5Standard non polar33892256
Allocystathionine,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)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)O3068.8Standard polar33892256
Allocystathionine,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)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)C3371.8Semi standard non polar33892256
Allocystathionine,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)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)C3080.3Standard non polar33892256
Allocystathionine,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)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)C3107.2Standard polar33892256
Allocystathionine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(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)C3436.8Semi standard non polar33892256
Allocystathionine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(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)C3205.1Standard non polar33892256
Allocystathionine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(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)C2946.3Standard polar33892256
Allocystathionine,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)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)C3443.0Semi standard non polar33892256
Allocystathionine,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)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)C3187.9Standard non polar33892256
Allocystathionine,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)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)C2952.8Standard polar33892256
Allocystathionine,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CSCC[C@@H](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)C3598.2Semi standard non polar33892256
Allocystathionine,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CSCC[C@@H](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)C3266.2Standard non polar33892256
Allocystathionine,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CSCC[C@@H](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)C2987.7Standard polar33892256
Allocystathionine,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCSCC(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)C3578.2Semi standard non polar33892256
Allocystathionine,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCSCC(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)C3257.9Standard non polar33892256
Allocystathionine,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCSCC(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)C2993.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Allocystathionine GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9610000000-97cdce91b05acb8cc8bb2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allocystathionine GC-MS (2 TMS) - 70eV, Positivesplash10-006w-9820000000-a4fe2f55cc7a64d712d02017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allocystathionine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allocystathionine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allocystathionine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allocystathionine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allocystathionine GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allocystathionine GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allocystathionine GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allocystathionine GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allocystathionine GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allocystathionine GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allocystathionine GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allocystathionine GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allocystathionine GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allocystathionine GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allocystathionine GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allocystathionine GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allocystathionine GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allocystathionine GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allocystathionine GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allocystathionine GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allocystathionine GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allocystathionine GC-MS (TBDMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allocystathionine GC-MS (TBDMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Allocystathionine Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-0089-1970000000-390b1ab3f56f1cb7ffbc2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Allocystathionine Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-000i-9100000000-0e801a644a1583a9778d2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Allocystathionine Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-000i-9000000000-994bee45a32e4a973f752012-07-24HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allocystathionine 10V, Positive-QTOFsplash10-0a6r-0940000000-9fdb16343f3b22e1d5a12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allocystathionine 20V, Positive-QTOFsplash10-01uc-6900000000-b14f24442e88e83f7af92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allocystathionine 40V, Positive-QTOFsplash10-0udr-9700000000-922e1a8102eabf0436d82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allocystathionine 10V, Negative-QTOFsplash10-00di-0690000000-486a90f6a8c86b76bd972017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allocystathionine 20V, Negative-QTOFsplash10-00si-1920000000-726d3f50f04c46f54d302017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allocystathionine 40V, Negative-QTOFsplash10-008l-9300000000-6ad28f56d312c17576912017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allocystathionine 10V, Negative-QTOFsplash10-0089-1920000000-4294fc275740c65fbb362021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allocystathionine 20V, Negative-QTOFsplash10-001i-6900000000-d8835185df7f1240386b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allocystathionine 40V, Negative-QTOFsplash10-001i-9000000000-27cb7fe765a4fc3d89682021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allocystathionine 10V, Positive-QTOFsplash10-0089-4940000000-7532e86a5529a25a2c9f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allocystathionine 20V, Positive-QTOFsplash10-000i-9200000000-81b9675b58af641c68062021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allocystathionine 40V, Positive-QTOFsplash10-000i-9000000000-d6e5d148f3f2fa9352842021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022055
KNApSAcK IDNot Available
Chemspider ID8280480
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10104953
PDB IDNot Available
ChEBI ID165853
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceMary L. Snow, Roy S. Dombro, and Charlotte Ressler. Synthesis of L-cystathionine and D-allocystathionine. J. Org. Chem., 1967, 32 (1), pp 246–248
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Makar TK, Nedergaard M, Preuss A, Hertz L, Cooper AJ: Glutamine transaminase K and omega-amidase activities in primary cultures of astrocytes and neurons and in embryonic chick forebrain: marked induction of brain glutamine transaminase K at time of hatching. J Neurochem. 1994 May;62(5):1983-8. [PubMed:8158144 ]
  2. Grieco AJ: Homocystinuria: pathogenetic mechanisms. Am J Med Sci. 1977 Mar-Apr;273(2):120-32. [PubMed:324277 ]

Enzymes

General function:
Involved in cysteine biosynthetic process from serine
Specific function:
Only known pyridoxal phosphate-dependent enzyme that contains heme. Important regulator of hydrogen sulfide, especially in the brain, utilizing cysteine instead of serine to catalyze the formation of hydrogen sulfide. Hydrogen sulfide is a gastratransmitter with signaling and cytoprotective effects such as acting as a neuromodulator in the brain to protect neurons against hypoxic injury (By similarity).
Gene Name:
CBS
Uniprot ID:
P35520
Molecular weight:
60586.05