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Showing metabocard for Homocysteinesulfinic acid (HMDB0006462)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2007-05-23 10:14:53 UTC
Update Date2021-09-14 15:20:06 UTC
HMDB IDHMDB0006462
Secondary Accession Numbers
  • HMDB06462
Metabolite Identification
Common NameHomocysteinesulfinic acid
DescriptionHomocysteinesulfinic acid, also known as homocysteinesulphinate, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Homocysteinesulfinic acid 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 homocysteinesulfinic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Homocysteinesulfinic acid.
Structure
Data?1582752384
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006462 (Homocysteinesulfinic acid)


  Mrv0541 02231220392D          

 10  9  0  0  0  0            999 V2000
   16.6094   -6.2343    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.7529   -4.1718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8950   -6.6468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0384   -2.9343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3240   -6.6468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6094   -3.7593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3240   -4.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3240   -4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6094   -5.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0384   -3.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  4 10  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
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3D MOL for HMDB0006462 (Homocysteinesulfinic acid)

HMDB0006462
     RDKit          3D
Homocysteinesulfinic acid
 19 18  0  0  0  0  0  0  0  0999 V2000
   -1.4826   -1.5028    1.2448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -0.8560    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3498   -0.1317    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482    0.5773   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105    1.3609    0.0433 S   0  0  0  0  0  4  0  0  0  0  0  0
    3.1662    2.3235   -0.9075 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658    0.2589    0.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430    0.0116   -0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    0.6477   -1.5635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722    0.1312    0.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863   -0.7305    1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3611   -2.0047    0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968   -1.6758   -0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087   -0.8727    0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150    0.6287    1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976   -0.1636   -1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4313    1.3848   -1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9111   -0.4301    0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5506    1.0432    0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  7 18  1  0
 10 19  1  0
M  END
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3D SDF for HMDB0006462 (Homocysteinesulfinic acid)


  Mrv0541 02231220392D          

 10  9  0  0  0  0            999 V2000
   16.6094   -6.2343    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.7529   -4.1718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8950   -6.6468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0384   -2.9343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3240   -6.6468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6094   -3.7593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3240   -4.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3240   -4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6094   -5.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0384   -3.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  4 10  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006462

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CCS(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO4S/c5-3(4(6)7)1-2-10(8)9/h3H,1-2,5H2,(H,6,7)(H,8,9)

> <INCHI_KEY>
PDNJLMZEGXHSCU-UHFFFAOYSA-N

> <FORMULA>
C4H9NO4S

> <MOLECULAR_WEIGHT>
167.184

> <EXACT_MASS>
167.025228471

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
14.931570078146942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-sulfinobutanoic acid

> <ALOGPS_LOGP>
-2.12

> <JCHEM_LOGP>
-3.0413214820359755

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.5735798751054357

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.2735212586611979

> <JCHEM_PKA_STRONGEST_BASIC>
9.536213751519778

> <JCHEM_POLAR_SURFACE_AREA>
100.61999999999999

> <JCHEM_REFRACTIVITY>
34.271100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
homocysteine sulfinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006462 (Homocysteinesulfinic acid)

HMDB0006462
     RDKit          3D
Homocysteinesulfinic acid
 19 18  0  0  0  0  0  0  0  0999 V2000
   -1.4826   -1.5028    1.2448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -0.8560    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3498   -0.1317    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482    0.5773   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105    1.3609    0.0433 S   0  0  0  0  0  4  0  0  0  0  0  0
    3.1662    2.3235   -0.9075 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658    0.2589    0.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430    0.0116   -0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    0.6477   -1.5635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722    0.1312    0.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863   -0.7305    1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3611   -2.0047    0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968   -1.6758   -0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087   -0.8727    0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150    0.6287    1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976   -0.1636   -1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4313    1.3848   -1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9111   -0.4301    0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5506    1.0432    0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  7 18  1  0
 10 19  1  0
M  END
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PDB for HMDB0006462 (Homocysteinesulfinic acid)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      31.004 -11.637   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      35.005  -7.787   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      29.671 -12.407   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      33.672  -5.477   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      32.338 -12.407   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      31.004  -7.017   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      32.338  -9.327   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.338  -7.787   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.004 -10.097   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.672  -7.017   0.000  0.00  0.00           C+0
CONECT    1    3    5    9                                                  
CONECT    2   10                                                            
CONECT    3    1                                                            
CONECT    4   10                                                            
CONECT    5    1                                                            
CONECT    6    8                                                            
CONECT    7    8    9                                                       
CONECT    8    6    7   10                                                  
CONECT    9    1    7                                                       
CONECT   10    2    4    8                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0006462 (Homocysteinesulfinic acid)

COMPND    HMDB0006462
HETATM    1  N1  UNL     1      -1.483  -1.503   1.245  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.905  -0.856   0.055  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.350  -0.132   0.468  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.048   0.577  -0.659  1.00  0.00           C  
HETATM    5  S1  UNL     1       2.510   1.361   0.043  1.00  0.00           S  
HETATM    6  O1  UNL     1       3.166   2.324  -0.907  1.00  0.00           O  
HETATM    7  O2  UNL     1       3.566   0.259   0.741  1.00  0.00           O  
HETATM    8  C4  UNL     1      -1.943   0.012  -0.516  1.00  0.00           C  
HETATM    9  O3  UNL     1      -1.706   0.648  -1.563  1.00  0.00           O  
HETATM   10  O4  UNL     1      -3.172   0.131   0.089  1.00  0.00           O  
HETATM   11  H1  UNL     1      -1.686  -0.730   1.928  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.361  -2.005   0.992  1.00  0.00           H  
HETATM   13  H3  UNL     1      -0.597  -1.676  -0.634  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.009  -0.873   0.952  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.115   0.629   1.271  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.298  -0.164  -1.433  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.431   1.385  -1.074  1.00  0.00           H  
HETATM   18  H8  UNL     1       3.911  -0.430   0.126  1.00  0.00           H  
HETATM   19  H9  UNL     1      -3.551   1.043   0.352  1.00  0.00           H  
CONECT    1    2   11   12
CONECT    2    3    8   13
CONECT    3    4   14   15
CONECT    4    5   16   17
CONECT    5    6    6    7
CONECT    7   18
CONECT    8    9    9   10
CONECT   10   19
END
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SMILES for HMDB0006462 (Homocysteinesulfinic acid)

NC(CCS(O)=O)C(O)=O
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INCHI for HMDB0006462 (Homocysteinesulfinic acid)

InChI=1S/C4H9NO4S/c5-3(4(6)7)1-2-10(8)9/h3H,1-2,5H2,(H,6,7)(H,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
HomocysteinesulfinateGenerator
HomocysteinesulphinateGenerator
Homocysteinesulphinic acidGenerator
Homocysteine sulfinic acidMeSH
Homocysteinesulfinic acid, (D)-isomerMeSH
Homocysteinesulfinic acid, (L)-isomerMeSH
2-amino-4-Sulfino-butanoateHMDB
2-amino-4-Sulfino-butanoic acidHMDB
2-amino-4-Sulfino-butyric acidHMDB
2-amino-4-Sulfinobutyric acidHMDB
2-Amino-4-sulfinobutanoateGenerator, HMDB
2-Amino-4-sulphinobutanoateGenerator, HMDB
2-Amino-4-sulphinobutanoic acidGenerator, HMDB
Homocysteinesulfinic acidMeSH
Chemical FormulaC4H9NO4S
Average Molecular Weight167.184
Monoisotopic Molecular Weight167.025228471
IUPAC Name2-amino-4-sulfinobutanoic acid
Traditional Namehomocysteine sulfinic acid
CAS Registry Number31523-80-5
SMILES
NC(CCS(O)=O)C(O)=O
InChI Identifier
InChI=1S/C4H9NO4S/c5-3(4(6)7)1-2-10(8)9/h3H,1-2,5H2,(H,6,7)(H,8,9)
InChI KeyPDNJLMZEGXHSCU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Thia fatty acid
  • Fatty acyl
  • Fatty acid
  • Sulfinic acid
  • Sulfinic acid derivative
  • Amino acid
  • Alkanesulfinic acid or derivatives
  • Alkanesulfinic acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organopnictogen compound
  • Organic oxygen compound
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot 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 Solubility30 g/LALOGPS
logP-2.1ALOGPS
logP-3ChemAxon
logS-0.75ALOGPS
pKa (Strongest Acidic)-0.27ChemAxon
pKa (Strongest Basic)9.54ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area100.62 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity34.27 m³·mol⁻¹ChemAxon
Polarizability14.93 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]+136.08931661259
DarkChem[M-H]-129.34531661259
DeepCCS[M+H]+127.27530932474
DeepCCS[M-H]-124.34130932474
DeepCCS[M-2H]-161.1930932474
DeepCCS[M+Na]+135.96630932474
AllCCS[M+H]+136.032859911
AllCCS[M+H-H2O]+132.232859911
AllCCS[M+NH4]+139.632859911
AllCCS[M+Na]+140.732859911
AllCCS[M-H]-129.532859911
AllCCS[M+Na-2H]-131.732859911
AllCCS[M+HCOO]-134.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.1.1 minutes32390414
Predicted by Siyang on May 30, 20229.1858 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20229.15 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid421.5 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid453.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid316.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid35.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid196.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid74.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid279.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid221.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)897.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid572.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid38.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid665.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid206.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid300.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate731.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA521.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water437.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Homocysteinesulfinic acidNC(CCS(O)=O)C(O)=O2864.9Standard polar33892256
Homocysteinesulfinic acidNC(CCS(O)=O)C(O)=O1417.7Standard non polar33892256
Homocysteinesulfinic acidNC(CCS(O)=O)C(O)=O1907.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Homocysteinesulfinic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CCS(=O)O1677.4Semi standard non polar33892256
Homocysteinesulfinic acid,1TMS,isomer #2C[Si](C)(C)OS(=O)CCC(N)C(=O)O1650.3Semi standard non polar33892256
Homocysteinesulfinic acid,1TMS,isomer #3C[Si](C)(C)NC(CCS(=O)O)C(=O)O1715.3Semi standard non polar33892256
Homocysteinesulfinic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CCS(=O)O[Si](C)(C)C1649.1Semi standard non polar33892256
Homocysteinesulfinic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CCS(=O)O[Si](C)(C)C1860.4Standard non polar33892256
Homocysteinesulfinic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CCS(=O)O[Si](C)(C)C2484.9Standard polar33892256
Homocysteinesulfinic acid,2TMS,isomer #2C[Si](C)(C)NC(CCS(=O)O)C(=O)O[Si](C)(C)C1762.1Semi standard non polar33892256
Homocysteinesulfinic acid,2TMS,isomer #2C[Si](C)(C)NC(CCS(=O)O)C(=O)O[Si](C)(C)C1916.5Standard non polar33892256
Homocysteinesulfinic acid,2TMS,isomer #2C[Si](C)(C)NC(CCS(=O)O)C(=O)O[Si](C)(C)C2287.1Standard polar33892256
Homocysteinesulfinic acid,2TMS,isomer #3C[Si](C)(C)NC(CCS(=O)O[Si](C)(C)C)C(=O)O1765.1Semi standard non polar33892256
Homocysteinesulfinic acid,2TMS,isomer #3C[Si](C)(C)NC(CCS(=O)O[Si](C)(C)C)C(=O)O1880.8Standard non polar33892256
Homocysteinesulfinic acid,2TMS,isomer #3C[Si](C)(C)NC(CCS(=O)O[Si](C)(C)C)C(=O)O2366.1Standard polar33892256
Homocysteinesulfinic acid,2TMS,isomer #4C[Si](C)(C)N(C(CCS(=O)O)C(=O)O)[Si](C)(C)C1913.7Semi standard non polar33892256
Homocysteinesulfinic acid,2TMS,isomer #4C[Si](C)(C)N(C(CCS(=O)O)C(=O)O)[Si](C)(C)C1985.7Standard non polar33892256
Homocysteinesulfinic acid,2TMS,isomer #4C[Si](C)(C)N(C(CCS(=O)O)C(=O)O)[Si](C)(C)C2528.1Standard polar33892256
Homocysteinesulfinic acid,3TMS,isomer #1C[Si](C)(C)NC(CCS(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1762.9Semi standard non polar33892256
Homocysteinesulfinic acid,3TMS,isomer #1C[Si](C)(C)NC(CCS(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2009.4Standard non polar33892256
Homocysteinesulfinic acid,3TMS,isomer #1C[Si](C)(C)NC(CCS(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1953.6Standard polar33892256
Homocysteinesulfinic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C(CCS(=O)O)N([Si](C)(C)C)[Si](C)(C)C1934.2Semi standard non polar33892256
Homocysteinesulfinic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C(CCS(=O)O)N([Si](C)(C)C)[Si](C)(C)C2111.0Standard non polar33892256
Homocysteinesulfinic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C(CCS(=O)O)N([Si](C)(C)C)[Si](C)(C)C2138.7Standard polar33892256
Homocysteinesulfinic acid,3TMS,isomer #3C[Si](C)(C)OS(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1933.7Semi standard non polar33892256
Homocysteinesulfinic acid,3TMS,isomer #3C[Si](C)(C)OS(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2086.8Standard non polar33892256
Homocysteinesulfinic acid,3TMS,isomer #3C[Si](C)(C)OS(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2132.9Standard polar33892256
Homocysteinesulfinic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CCS(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1953.0Semi standard non polar33892256
Homocysteinesulfinic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CCS(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2195.2Standard non polar33892256
Homocysteinesulfinic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CCS(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1887.2Standard polar33892256
Homocysteinesulfinic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CCS(=O)O1924.9Semi standard non polar33892256
Homocysteinesulfinic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)CCC(N)C(=O)O1891.0Semi standard non polar33892256
Homocysteinesulfinic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CCS(=O)O)C(=O)O1972.6Semi standard non polar33892256
Homocysteinesulfinic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CCS(=O)O[Si](C)(C)C(C)(C)C2129.8Semi standard non polar33892256
Homocysteinesulfinic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CCS(=O)O[Si](C)(C)C(C)(C)C2392.8Standard non polar33892256
Homocysteinesulfinic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CCS(=O)O[Si](C)(C)C(C)(C)C2513.0Standard polar33892256
Homocysteinesulfinic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CCS(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2217.0Semi standard non polar33892256
Homocysteinesulfinic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CCS(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2464.6Standard non polar33892256
Homocysteinesulfinic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CCS(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2386.8Standard polar33892256
Homocysteinesulfinic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CCS(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2233.7Semi standard non polar33892256
Homocysteinesulfinic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CCS(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2398.0Standard non polar33892256
Homocysteinesulfinic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CCS(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2409.0Standard polar33892256
Homocysteinesulfinic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(CCS(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2359.3Semi standard non polar33892256
Homocysteinesulfinic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(CCS(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2454.6Standard non polar33892256
Homocysteinesulfinic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(CCS(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2507.8Standard polar33892256
Homocysteinesulfinic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCS(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2412.5Semi standard non polar33892256
Homocysteinesulfinic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCS(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2744.1Standard non polar33892256
Homocysteinesulfinic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCS(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2303.5Standard polar33892256
Homocysteinesulfinic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CCS(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2595.6Semi standard non polar33892256
Homocysteinesulfinic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CCS(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2840.0Standard non polar33892256
Homocysteinesulfinic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CCS(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2408.6Standard polar33892256
Homocysteinesulfinic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2586.2Semi standard non polar33892256
Homocysteinesulfinic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2758.2Standard non polar33892256
Homocysteinesulfinic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2390.8Standard polar33892256
Homocysteinesulfinic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CCS(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2803.4Semi standard non polar33892256
Homocysteinesulfinic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CCS(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3109.1Standard non polar33892256
Homocysteinesulfinic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CCS(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2342.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Homocysteinesulfinic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0adl-9200000000-99981b86002cec40cf792017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Homocysteinesulfinic acid GC-MS (1 TMS) - 70eV, Positivesplash10-00di-7900000000-a651bf41bfcc5c375edc2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Homocysteinesulfinic acid 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 - Homocysteinesulfinic acid 10V, Positive-QTOFsplash10-0g4i-0900000000-c0d87e3cb743cced26ec2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homocysteinesulfinic acid 20V, Positive-QTOFsplash10-0ab9-6900000000-aa578f102db2203bf15b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homocysteinesulfinic acid 40V, Positive-QTOFsplash10-0a6r-9000000000-9c8e1af460e0f35b3a682017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homocysteinesulfinic acid 10V, Negative-QTOFsplash10-02t9-3900000000-997a6757b1bdb7a3b7c62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homocysteinesulfinic acid 20V, Negative-QTOFsplash10-03di-9600000000-89ecc566fc499466b2b52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homocysteinesulfinic acid 40V, Negative-QTOFsplash10-03di-9000000000-14fbbb67c21c714bebc12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homocysteinesulfinic acid 10V, Positive-QTOFsplash10-0udi-1900000000-c145b584f210c309bb9b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homocysteinesulfinic acid 20V, Positive-QTOFsplash10-0pi0-9500000000-8f5efce8ea5e94cac24b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homocysteinesulfinic acid 40V, Positive-QTOFsplash10-0a4i-9000000000-01c42b642e4a84b4779c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homocysteinesulfinic acid 10V, Negative-QTOFsplash10-0udi-1900000000-c7ea161e44a49f6922712021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homocysteinesulfinic acid 20V, Negative-QTOFsplash10-03di-9100000000-c0f54057602280ec4fd82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homocysteinesulfinic acid 40V, Negative-QTOFsplash10-03di-9000000000-f6f7d7518e9c164d12472021-09-24Wishart 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
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 IDFDB023922
KNApSAcK IDNot Available
Chemspider ID142032
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound161712
PDB IDNot Available
ChEBI ID137439
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis Referenceolles-Bergeret, Bernadette. Synthesis and properties of L- and DL-homocysteine sulfinic and L-homocysteic acids. Bulletin de la Societe de Chimie Biologique (1966), 48(11), 1265-78.
Material Safety Data Sheet (MSDS)Download (PDF)
General ReferencesNot Available