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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2021-09-14 15:41:42 UTC
HMDB IDHMDB0000676
Secondary Accession Numbers
  • HMDB00676
Metabolite Identification
Common NameL-Homocystine
DescriptionHomocystine is the oxidized form of homocysteine. Homocystine is a dipeptide consisting of two homocysteine molecules joined by a disulfide bond. Homocysteine is a sulfur-containing amino acid that arises during methionine metabolism. Homocystine occurs only transiently before being reduced to homocysteine and converted to the harmless cystathionine via a vitamin B6-dependent enzyme. Homocystine and homocysteine-cysteine mixed disulfides account for >98% of total homocysteine in plasma from healthy individuals (PMID 11592966 ). Homocystine has been shown to stereospecifically induce endothelial nitric oxide synthase-dependent lipid peroxidation in endothelial cells, thereby inducing a vascular cell type-specific oxidative stress. This vascular stress is associated with atherothrombotic cardiovascular disease (PMID: 14980706 ). High levels of homocysteine (and homocysteine) can be found in individuals suffering from homocystinura due to cystathionine synthase deficiency (PMID: 4685596 )
Structure
Data?1582752148
Synonyms
ValueSource
4,4'-Dithiobis(2-aminobutyric acid)HMDB
4,4'-Dithiobis-2-amino-L-butyrateHMDB
4,4'-Dithiobis-2-amino-L-butyric acidHMDB
[S-(R*,r*)]-4,4'-dithiobis-2-amino-butanoateHMDB
[S-(R*,r*)]-4,4'-dithiobis-2-amino-butanoic acidHMDB
2-Amino-4-{[(3S)-3-amino-3-carboxypropyl]disulfanyl}butanoateHMDB
2-Amino-4-{[(3S)-3-amino-3-carboxypropyl]disulphanyl}butanoateHMDB
2-Amino-4-{[(3S)-3-amino-3-carboxypropyl]disulphanyl}butanoic acidHMDB
Chemical FormulaC8H16N2O4S2
Average Molecular Weight268.354
Monoisotopic Molecular Weight268.05514839
IUPAC Name2-amino-4-{[(3S)-3-amino-3-carboxypropyl]disulfanyl}butanoic acid
Traditional Name2-amino-4-{[(3S)-3-amino-3-carboxypropyl]disulfanyl}butanoic acid
CAS Registry Number626-72-2
SMILES
NC(CCSSCC[C@H](N)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6?/m0/s1
InChI KeyZTVZLYBCZNMWCF-ZBHICJROSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentL-alpha-amino acids
Alternative Parents
Substituents
  • L-alpha-amino acid
  • Thia fatty acid
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Fatty acid
  • Amino acid
  • Organic disulfide
  • Dialkyldisulfide
  • Carboxylic acid
  • Sulfenyl compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect

Adverse health effect

Disposition

Biological location

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point300 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.2 mg/mL at 25 °CNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.5 g/LALOGPS
logP10(-4.2) g/LALOGPS
logP10(-5.3) g/LChemAxon
logS10(-1.8) g/LALOGPS
pKa (Strongest Acidic)1.8ChemAxon
pKa (Strongest Basic)9.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area126.64 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity64.38 m³·mol⁻¹ChemAxon
Polarizability26.92 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]+158.66331661259
DarkChem[M-H]-153.57831661259
AllCCS[M+H]+155.24832859911
AllCCS[M-H]-155.50132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
L-HomocystineNC(CCSSCC[C@H](N)C(O)=O)C(O)=O3639.5Standard polar33892256
L-HomocystineNC(CCSSCC[C@H](N)C(O)=O)C(O)=O2181.6Standard non polar33892256
L-HomocystineNC(CCSSCC[C@H](N)C(O)=O)C(O)=O2723.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
L-Homocystine,1TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CCSSCCC(N)C(=O)O2449.8Semi standard non polar33892256
L-Homocystine,1TMS,isomer #2C[Si](C)(C)OC(=O)C(N)CCSSCC[C@H](N)C(=O)O2476.5Semi standard non polar33892256
L-Homocystine,1TMS,isomer #3C[Si](C)(C)NC(CCSSCC[C@H](N)C(=O)O)C(=O)O2564.9Semi standard non polar33892256
L-Homocystine,1TMS,isomer #4C[Si](C)(C)N[C@@H](CCSSCCC(N)C(=O)O)C(=O)O2539.2Semi standard non polar33892256
L-Homocystine,2TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CCSSCC[C@H](N)C(=O)O[Si](C)(C)C2446.7Semi standard non polar33892256
L-Homocystine,2TMS,isomer #2C[Si](C)(C)N[C@@H](CCSSCCC(N)C(=O)O)C(=O)O[Si](C)(C)C2466.2Semi standard non polar33892256
L-Homocystine,2TMS,isomer #3C[Si](C)(C)NC(CCSSCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O2482.9Semi standard non polar33892256
L-Homocystine,2TMS,isomer #4C[Si](C)(C)NC(CCSSCC[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C2512.1Semi standard non polar33892256
L-Homocystine,2TMS,isomer #5C[Si](C)(C)N[C@@H](CCSSCCC(N)C(=O)O[Si](C)(C)C)C(=O)O2494.4Semi standard non polar33892256
L-Homocystine,2TMS,isomer #6C[Si](C)(C)NC(CCSSCC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O2568.8Semi standard non polar33892256
L-Homocystine,2TMS,isomer #7C[Si](C)(C)N(C(CCSSCC[C@H](N)C(=O)O)C(=O)O)[Si](C)(C)C2663.8Semi standard non polar33892256
L-Homocystine,2TMS,isomer #8C[Si](C)(C)N([C@@H](CCSSCCC(N)C(=O)O)C(=O)O)[Si](C)(C)C2639.0Semi standard non polar33892256
L-Homocystine,3TMS,isomer #1C[Si](C)(C)NC(CCSSCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2500.9Semi standard non polar33892256
L-Homocystine,3TMS,isomer #1C[Si](C)(C)NC(CCSSCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2554.3Standard non polar33892256
L-Homocystine,3TMS,isomer #1C[Si](C)(C)NC(CCSSCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3794.3Standard polar33892256
L-Homocystine,3TMS,isomer #10C[Si](C)(C)NC(CCSSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2681.5Semi standard non polar33892256
L-Homocystine,3TMS,isomer #10C[Si](C)(C)NC(CCSSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2604.7Standard non polar33892256
L-Homocystine,3TMS,isomer #10C[Si](C)(C)NC(CCSSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O3627.2Standard polar33892256
L-Homocystine,3TMS,isomer #2C[Si](C)(C)N[C@@H](CCSSCCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2483.8Semi standard non polar33892256
L-Homocystine,3TMS,isomer #2C[Si](C)(C)N[C@@H](CCSSCCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2546.0Standard non polar33892256
L-Homocystine,3TMS,isomer #2C[Si](C)(C)N[C@@H](CCSSCCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3813.4Standard polar33892256
L-Homocystine,3TMS,isomer #3C[Si](C)(C)NC(CCSSCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O2528.7Semi standard non polar33892256
L-Homocystine,3TMS,isomer #3C[Si](C)(C)NC(CCSSCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O2559.0Standard non polar33892256
L-Homocystine,3TMS,isomer #3C[Si](C)(C)NC(CCSSCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O3495.6Standard polar33892256
L-Homocystine,3TMS,isomer #4C[Si](C)(C)OC(=O)[C@H](CCSSCCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2607.9Semi standard non polar33892256
L-Homocystine,3TMS,isomer #4C[Si](C)(C)OC(=O)[C@H](CCSSCCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2603.4Standard non polar33892256
L-Homocystine,3TMS,isomer #4C[Si](C)(C)OC(=O)[C@H](CCSSCCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C4078.4Standard polar33892256
L-Homocystine,3TMS,isomer #5C[Si](C)(C)OC(=O)[C@@H](N)CCSSCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2617.6Semi standard non polar33892256
L-Homocystine,3TMS,isomer #5C[Si](C)(C)OC(=O)[C@@H](N)CCSSCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2626.6Standard non polar33892256
L-Homocystine,3TMS,isomer #5C[Si](C)(C)OC(=O)[C@@H](N)CCSSCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C3916.6Standard polar33892256
L-Homocystine,3TMS,isomer #6C[Si](C)(C)NC(CCSSCC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C2557.4Semi standard non polar33892256
L-Homocystine,3TMS,isomer #6C[Si](C)(C)NC(CCSSCC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C2545.8Standard non polar33892256
L-Homocystine,3TMS,isomer #6C[Si](C)(C)NC(CCSSCC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C3487.4Standard polar33892256
L-Homocystine,3TMS,isomer #7C[Si](C)(C)OC(=O)C(CCSSCC[C@H](N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2635.9Semi standard non polar33892256
L-Homocystine,3TMS,isomer #7C[Si](C)(C)OC(=O)C(CCSSCC[C@H](N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2590.4Standard non polar33892256
L-Homocystine,3TMS,isomer #7C[Si](C)(C)OC(=O)C(CCSSCC[C@H](N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C4066.8Standard polar33892256
L-Homocystine,3TMS,isomer #8C[Si](C)(C)OC(=O)C(N)CCSSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2608.6Semi standard non polar33892256
L-Homocystine,3TMS,isomer #8C[Si](C)(C)OC(=O)C(N)CCSSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2615.4Standard non polar33892256
L-Homocystine,3TMS,isomer #8C[Si](C)(C)OC(=O)C(N)CCSSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C3909.1Standard polar33892256
L-Homocystine,3TMS,isomer #9C[Si](C)(C)N[C@@H](CCSSCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2692.0Semi standard non polar33892256
L-Homocystine,3TMS,isomer #9C[Si](C)(C)N[C@@H](CCSSCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2604.8Standard non polar33892256
L-Homocystine,3TMS,isomer #9C[Si](C)(C)N[C@@H](CCSSCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O3643.4Standard polar33892256
L-Homocystine,4TMS,isomer #1C[Si](C)(C)NC(CCSSCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2521.9Semi standard non polar33892256
L-Homocystine,4TMS,isomer #1C[Si](C)(C)NC(CCSSCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2625.9Standard non polar33892256
L-Homocystine,4TMS,isomer #1C[Si](C)(C)NC(CCSSCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3007.1Standard polar33892256
L-Homocystine,4TMS,isomer #2C[Si](C)(C)OC(=O)C(CCSSCC[C@H](N)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2619.2Semi standard non polar33892256
L-Homocystine,4TMS,isomer #2C[Si](C)(C)OC(=O)C(CCSSCC[C@H](N)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2681.5Standard non polar33892256
L-Homocystine,4TMS,isomer #2C[Si](C)(C)OC(=O)C(CCSSCC[C@H](N)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3623.7Standard polar33892256
L-Homocystine,4TMS,isomer #3C[Si](C)(C)OC(=O)C(N)CCSSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2606.0Semi standard non polar33892256
L-Homocystine,4TMS,isomer #3C[Si](C)(C)OC(=O)C(N)CCSSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2679.7Standard non polar33892256
L-Homocystine,4TMS,isomer #3C[Si](C)(C)OC(=O)C(N)CCSSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3635.4Standard polar33892256
L-Homocystine,4TMS,isomer #4C[Si](C)(C)N[C@@H](CCSSCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2638.2Semi standard non polar33892256
L-Homocystine,4TMS,isomer #4C[Si](C)(C)N[C@@H](CCSSCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2693.9Standard non polar33892256
L-Homocystine,4TMS,isomer #4C[Si](C)(C)N[C@@H](CCSSCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C3205.2Standard polar33892256
L-Homocystine,4TMS,isomer #5C[Si](C)(C)NC(CCSSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2639.5Semi standard non polar33892256
L-Homocystine,4TMS,isomer #5C[Si](C)(C)NC(CCSSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2673.0Standard non polar33892256
L-Homocystine,4TMS,isomer #5C[Si](C)(C)NC(CCSSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O3232.5Standard polar33892256
L-Homocystine,4TMS,isomer #6C[Si](C)(C)N[C@@H](CCSSCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2678.1Semi standard non polar33892256
L-Homocystine,4TMS,isomer #6C[Si](C)(C)N[C@@H](CCSSCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2668.4Standard non polar33892256
L-Homocystine,4TMS,isomer #6C[Si](C)(C)N[C@@H](CCSSCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O3243.1Standard polar33892256
L-Homocystine,4TMS,isomer #7C[Si](C)(C)NC(CCSSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2643.2Semi standard non polar33892256
L-Homocystine,4TMS,isomer #7C[Si](C)(C)NC(CCSSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2687.5Standard non polar33892256
L-Homocystine,4TMS,isomer #7C[Si](C)(C)NC(CCSSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C3179.1Standard polar33892256
L-Homocystine,4TMS,isomer #8C[Si](C)(C)N(C(CCSSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C2788.7Semi standard non polar33892256
L-Homocystine,4TMS,isomer #8C[Si](C)(C)N(C(CCSSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C2754.5Standard non polar33892256
L-Homocystine,4TMS,isomer #8C[Si](C)(C)N(C(CCSSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C3353.9Standard polar33892256
L-Homocystine,5TMS,isomer #1C[Si](C)(C)N[C@@H](CCSSCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2637.6Semi standard non polar33892256
L-Homocystine,5TMS,isomer #1C[Si](C)(C)N[C@@H](CCSSCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2738.1Standard non polar33892256
L-Homocystine,5TMS,isomer #1C[Si](C)(C)N[C@@H](CCSSCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2850.5Standard polar33892256
L-Homocystine,5TMS,isomer #2C[Si](C)(C)NC(CCSSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2623.5Semi standard non polar33892256
L-Homocystine,5TMS,isomer #2C[Si](C)(C)NC(CCSSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2734.1Standard non polar33892256
L-Homocystine,5TMS,isomer #2C[Si](C)(C)NC(CCSSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2839.6Standard polar33892256
L-Homocystine,5TMS,isomer #3C[Si](C)(C)OC(=O)[C@H](CCSSCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2806.8Semi standard non polar33892256
L-Homocystine,5TMS,isomer #3C[Si](C)(C)OC(=O)[C@H](CCSSCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2803.9Standard non polar33892256
L-Homocystine,5TMS,isomer #3C[Si](C)(C)OC(=O)[C@H](CCSSCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3017.1Standard polar33892256
L-Homocystine,5TMS,isomer #4C[Si](C)(C)OC(=O)C(CCSSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2812.7Semi standard non polar33892256
L-Homocystine,5TMS,isomer #4C[Si](C)(C)OC(=O)C(CCSSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2804.7Standard non polar33892256
L-Homocystine,5TMS,isomer #4C[Si](C)(C)OC(=O)C(CCSSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3010.8Standard polar33892256
L-Homocystine,6TMS,isomer #1C[Si](C)(C)OC(=O)C(CCSSCC[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)C2804.2Semi standard non polar33892256
L-Homocystine,6TMS,isomer #1C[Si](C)(C)OC(=O)C(CCSSCC[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)C2831.2Standard non polar33892256
L-Homocystine,6TMS,isomer #1C[Si](C)(C)OC(=O)C(CCSSCC[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)C2754.2Standard polar33892256
L-Homocystine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCSSCCC(N)C(=O)O2702.2Semi standard non polar33892256
L-Homocystine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)CCSSCC[C@H](N)C(=O)O2747.9Semi standard non polar33892256
L-Homocystine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CCSSCC[C@H](N)C(=O)O)C(=O)O2798.5Semi standard non polar33892256
L-Homocystine,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CCSSCCC(N)C(=O)O)C(=O)O2780.2Semi standard non polar33892256
L-Homocystine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CCSSCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C2936.6Semi standard non polar33892256
L-Homocystine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CCSSCCC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2963.7Semi standard non polar33892256
L-Homocystine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CCSSCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2961.7Semi standard non polar33892256
L-Homocystine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CCSSCC[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C3013.9Semi standard non polar33892256
L-Homocystine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N[C@@H](CCSSCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O3005.9Semi standard non polar33892256
L-Homocystine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CCSSCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O3049.8Semi standard non polar33892256
L-Homocystine,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(C(CCSSCC[C@H](N)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C3098.5Semi standard non polar33892256
L-Homocystine,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)N([C@@H](CCSSCCC(N)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C3082.6Semi standard non polar33892256
L-Homocystine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCSSCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3149.5Semi standard non polar33892256
L-Homocystine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCSSCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3152.1Standard non polar33892256
L-Homocystine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCSSCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3769.6Standard polar33892256
L-Homocystine,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)NC(CCSSCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3368.0Semi standard non polar33892256
L-Homocystine,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)NC(CCSSCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3152.9Standard non polar33892256
L-Homocystine,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)NC(CCSSCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3616.1Standard polar33892256
L-Homocystine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CCSSCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3150.2Semi standard non polar33892256
L-Homocystine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CCSSCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3145.2Standard non polar33892256
L-Homocystine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CCSSCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3773.3Standard polar33892256
L-Homocystine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CCSSCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O3211.4Semi standard non polar33892256
L-Homocystine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CCSSCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O3139.8Standard non polar33892256
L-Homocystine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CCSSCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O3526.3Standard polar33892256
L-Homocystine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCSSCCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3299.2Semi standard non polar33892256
L-Homocystine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCSSCCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3174.2Standard non polar33892256
L-Homocystine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCSSCCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3935.9Standard polar33892256
L-Homocystine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCSSCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3284.0Semi standard non polar33892256
L-Homocystine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCSSCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3167.4Standard non polar33892256
L-Homocystine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCSSCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3835.4Standard polar33892256
L-Homocystine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CCSSCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C3255.0Semi standard non polar33892256
L-Homocystine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CCSSCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C3129.7Standard non polar33892256
L-Homocystine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CCSSCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C3518.4Standard polar33892256
L-Homocystine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)C(CCSSCC[C@H](N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3326.6Semi standard non polar33892256
L-Homocystine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)C(CCSSCC[C@H](N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3162.6Standard non polar33892256
L-Homocystine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)C(CCSSCC[C@H](N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3943.9Standard polar33892256
L-Homocystine,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)C(N)CCSSCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3297.7Semi standard non polar33892256
L-Homocystine,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)C(N)CCSSCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3166.2Standard non polar33892256
L-Homocystine,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)C(N)CCSSCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3816.8Standard polar33892256
L-Homocystine,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)N[C@@H](CCSSCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3364.6Semi standard non polar33892256
L-Homocystine,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)N[C@@H](CCSSCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3147.5Standard non polar33892256
L-Homocystine,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)N[C@@H](CCSSCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3631.2Standard polar33892256
L-Homocystine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCSSCC[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)C3373.8Semi standard non polar33892256
L-Homocystine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCSSCC[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)C3328.2Standard non polar33892256
L-Homocystine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCSSCC[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)C3325.3Standard polar33892256
L-Homocystine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CCSSCC[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)C3476.1Semi standard non polar33892256
L-Homocystine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CCSSCC[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)C3378.5Standard non polar33892256
L-Homocystine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CCSSCC[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)C3670.8Standard polar33892256
L-Homocystine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(N)CCSSCC[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)C3472.6Semi standard non polar33892256
L-Homocystine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(N)CCSSCC[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)C3368.5Standard non polar33892256
L-Homocystine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(N)CCSSCC[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)C3663.3Standard polar33892256
L-Homocystine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CCSSCCC(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)C3531.0Semi standard non polar33892256
L-Homocystine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CCSSCCC(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)C3353.0Standard non polar33892256
L-Homocystine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CCSSCCC(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)C3420.8Standard polar33892256
L-Homocystine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(CCSSCC[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)O3555.8Semi standard non polar33892256
L-Homocystine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(CCSSCC[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)O3357.1Standard non polar33892256
L-Homocystine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(CCSSCC[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)O3437.6Standard polar33892256
L-Homocystine,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)N[C@@H](CCSSCCC(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)O3577.8Semi standard non polar33892256
L-Homocystine,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)N[C@@H](CCSSCCC(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)O3359.0Standard non polar33892256
L-Homocystine,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)N[C@@H](CCSSCCC(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)O3443.2Standard polar33892256
L-Homocystine,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(CCSSCC[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)C3565.1Semi standard non polar33892256
L-Homocystine,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(CCSSCC[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)C3357.3Standard non polar33892256
L-Homocystine,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(CCSSCC[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)C3401.9Standard polar33892256
L-Homocystine,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)N(C(CCSSCC[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)C3669.1Semi standard non polar33892256
L-Homocystine,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)N(C(CCSSCC[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)C3388.9Standard non polar33892256
L-Homocystine,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)N(C(CCSSCC[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)C3504.9Standard polar33892256
L-Homocystine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CCSSCCC(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)C3700.7Semi standard non polar33892256
L-Homocystine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CCSSCCC(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)C3532.3Standard non polar33892256
L-Homocystine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CCSSCCC(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)C3282.7Standard polar33892256
L-Homocystine,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CCSSCC[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)C3707.0Semi standard non polar33892256
L-Homocystine,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CCSSCC[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)C3528.6Standard non polar33892256
L-Homocystine,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CCSSCC[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)C3273.0Standard polar33892256
L-Homocystine,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCSSCCC(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)C3861.1Semi standard non polar33892256
L-Homocystine,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCSSCCC(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)C3563.4Standard non polar33892256
L-Homocystine,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCSSCCC(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)C3336.9Standard polar33892256
L-Homocystine,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CCSSCC[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)C3883.2Semi standard non polar33892256
L-Homocystine,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CCSSCC[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)C3572.2Standard non polar33892256
L-Homocystine,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CCSSCC[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)C3330.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - L-Homocystine GC-EI-TOF (Non-derivatized)splash10-004i-0910000000-965ac587d29ef8ef887e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Homocystine GC-EI-TOF (Non-derivatized)splash10-004i-1910000000-f9e93d28a230da8e98332017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Homocystine GC-EI-TOF (Non-derivatized)splash10-004i-0910000000-965ac587d29ef8ef887e2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Homocystine GC-EI-TOF (Non-derivatized)splash10-004i-1910000000-f9e93d28a230da8e98332018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Homocystine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fdo-9610000000-e10491cf3224336e3f4a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Homocystine GC-MS (2 TMS) - 70eV, Positivesplash10-00dl-9322000000-c71d91c4e21c8dc7e38b2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Homocystine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Homocystine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Homocystine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Homocystine GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Homocystine GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Homocystine GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Homocystine GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Homocystine GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Homocystine GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Homocystine GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Homocystine GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Homocystine GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Homocystine GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Homocystine GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Homocystine GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Homocystine GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Homocystine GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Homocystine GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Homocystine GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Homocystine Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-000i-0900000000-eed9e6a87dcd87f2429a2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Homocystine Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-000i-9200000000-ff66e8130cc84f2f93072012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Homocystine Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-000i-9000000000-c290f653e9d9de756e612012-07-24HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Homocystine 10V, Positive-QTOFsplash10-0gi0-0290000000-0d5b5e0ed113894b21342017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Homocystine 20V, Positive-QTOFsplash10-0adi-4940000000-fe801a7a155db92879a52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Homocystine 40V, Positive-QTOFsplash10-000i-9600000000-fa16bd387fed9ef4ae352017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Homocystine 10V, Negative-QTOFsplash10-014i-0590000000-079299cfa664ba6bb1b72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Homocystine 20V, Negative-QTOFsplash10-00lr-2920000000-b1d40f0689b3734318122017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Homocystine 40V, Negative-QTOFsplash10-01bi-9600000000-d4d8be33875dbb26d6412017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Homocystine 10V, Positive-QTOFsplash10-014i-1490000000-14633966e3aac1b769272021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Homocystine 20V, Positive-QTOFsplash10-001r-3900000000-5e78746bf82c4b74e2da2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Homocystine 40V, Positive-QTOFsplash10-0a4r-9100000000-cf211c8a88522ecadb5f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Homocystine 10V, Negative-QTOFsplash10-02t9-3920000000-03ece081c0f32738cbb42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Homocystine 20V, Negative-QTOFsplash10-001i-4900000000-612a915c1fc3a29beb9e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Homocystine 40V, Negative-QTOFsplash10-001i-9100000000-f378c8e7860863830ce22021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, 5%_DMSO, experimental)2012-12-05Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm (predicted from logP)
Biospecimen Locations
  • Blood
  • Cerebrospinal Fluid (CSF)
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified<2 uMChildren (1 - 13 years old)MaleNormal details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
BloodDetected and Quantified4.60-12.44 uMChildren (1-13 years old)Not SpecifiedNormal details
UrineDetected and Quantified0-1 umol/mmol creatinineNewborn (0-30 days old)Both
Normal
details
UrineDetected and Quantified0.07 +/- 0.10 umol/mmol creatinineInfant (0-1 year old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.0 - 0.33 umol/mmol creatinineAdult (>18 years old)BothNormal
      Not Available
details
UrineDetected and Quantified4.831 +/- 1.377 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Normal
    • Analysis of 30 no...
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified39 uMChildren (1 - 13 years old)MaleHomocystinuria details
BloodDetected and Quantified256.91 uMChildren (1-13 years old)FemaleHomocystinuria-megaloblastic anemia due to defect in cobalamin metabolism, cblG complementation type details
Cerebrospinal Fluid (CSF)Detected and Quantified0.0 - 0.2 uMChildren (1-13 years old)Not SpecifiedHomocystinuria details
UrineDetected and Quantified23 umol/mmol creatinineChildren (1 - 13 years old)MaleHomocystinuria details
UrineDetected and Quantified230 umol/mmol creatinineChildren (1 - 13 years old)Female
Homocystinuria due to defect of N(5,10)-methylene THF deficiency
details
UrineDetected and Quantified18.59 +/- 15.858 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Eosinophilic esophagitis
    • Analysis of 30 no...
details
Associated Disorders and Diseases
Disease References
Homocystinuria-megaloblastic anemia due to defect in cobalamin metabolism, cblG complementation type
  1. Bhardwaj P, Sharma R, Sharma M: Homocystinuria: A rare condition presenting as stroke and megaloblastic anemia. J Pediatr Neurosci. 2010 Jul;5(2):129-31. doi: 10.4103/1817-1745.76110. [PubMed:21559159 ]
Homocystinuria
  1. CARSON NA, DENT CE, FIELD CM, GAULL GE: HOMOCYSTINURIA: CLINICAL AND PATHOLOGICAL REVIEW OF TEN CASES. J Pediatr. 1965 Mar;66:565-83. [PubMed:14264314 ]
  2. Kerrin D, Murdoch Eaton D, Livingston J, Henderson M, Smith M: Homocystinuria presenting with sagittal sinus thrombosis in infancy. J Child Neurol. 1996 Jan;11(1):70-1. [PubMed:8745393 ]
Eosinophilic esophagitis
  1. Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work). NA.
Homocystinuria due to defect of N(5,10)-methylene THF deficiency
  1. Ronge E, Kjellman B: Long term treatment with betaine in methylenetetrahydrofolate reductase deficiency. Arch Dis Child. 1996 Mar;74(3):239-41. [PubMed:8787431 ]
Associated OMIM IDs
  • 250940 (Homocystinuria-megaloblastic anemia due to defect in cobalamin metabolism, cblG complementation type)
  • 236200 (Homocystinuria)
  • 610247 (Eosinophilic esophagitis)
  • 236250 (Homocystinuria due to defect of N(5,10)-methylene THF deficiency)
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022176
KNApSAcK IDNot Available
Chemspider ID62590
KEGG Compound IDC01817
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHomocystine
METLIN IDNot Available
PubChem Compound69382
PDB IDNot Available
ChEBI ID89698
Food Biomarker OntologyNot Available
VMH IDLHCYSTIN
MarkerDB IDMDB00000215
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Haurani FI, Hall CA, Rubin R: Megaloblastic anemia as a result of an abnormal transcobalamin II (Cardeza). J Clin Invest. 1979 Nov;64(5):1253-9. [PubMed:500809 ]
  2. Tomaiuolo M, Vecchione G, Grandone E, Cocomazzi N, Casetta B, Di Minno G, Margaglione M: A new method for determination of plasma homocystine by isotope dilution and electrospray tandem mass spectrometry. J Chromatogr B Analyt Technol Biomed Life Sci. 2006 Sep 14;842(1):64-9. Epub 2006 Jun 19. [PubMed:16787765 ]
  3. Dudman NP, Guo XW, Crooks R, Xie L, Silberberg JS: Assay of plasma homocysteine: light sensitivity of the fluorescent 7-benzo-2-oxa-1, 3-diazole-4-sulfonic acid derivative, and use of appropriate calibrators. Clin Chem. 1996 Dec;42(12):2028-32. [PubMed:8969644 ]
  4. Kurczynski TW, Muir WA, Fleisher LD, Palomaki JF, Gaull GE, Rassin DK, Abramowsky C: Maternal homocystinuria: studies of an untreated mother and fetus. Arch Dis Child. 1980 Sep;55(9):721-3. [PubMed:7436540 ]
  5. Magera MJ, Lacey JM, Casetta B, Rinaldo P: Method for the determination of total homocysteine in plasma and urine by stable isotope dilution and electrospray tandem mass spectrometry. Clin Chem. 1999 Sep;45(9):1517-22. [PubMed:10471655 ]
  6. Sengupta S, Wehbe C, Majors AK, Ketterer ME, DiBello PM, Jacobsen DW: Relative roles of albumin and ceruloplasmin in the formation of homocystine, homocysteine-cysteine-mixed disulfide, and cystine in circulation. J Biol Chem. 2001 Dec 14;276(50):46896-904. Epub 2001 Oct 9. [PubMed:11592966 ]
  7. Nakano E, Williamson MP, Williams NH, Powers HJ: Copper-mediated LDL oxidation by homocysteine and related compounds depends largely on copper ligation. Biochim Biophys Acta. 2004 Jan 20;1688(1):33-42. [PubMed:14732479 ]
  8. Brown AS, Susser ES: Homocysteine and schizophrenia: from prenatal to adult life. Prog Neuropsychopharmacol Biol Psychiatry. 2005 Sep;29(7):1175-80. [PubMed:16143442 ]
  9. Heydrick SJ, Weiss N, Thomas SR, Cap AP, Pimentel DR, Loscalzo J, Keaney JF Jr: L-Homocysteine and L-homocystine stereospecifically induce endothelial nitric oxide synthase-dependent lipid peroxidation in endothelial cells. Free Radic Biol Med. 2004 Mar 1;36(5):632-40. doi: 10.1016/j.freeradbiomed.2003.12.001. [PubMed:14980706 ]
  10. Wilcken B, Turner B: Homocystinuria. Reduced folate levels during pyridoxine treatment. Arch Dis Child. 1973 Jan;48(1):58-62. doi: 10.1136/adc.48.1.58. [PubMed:4685596 ]