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Showing metabocard for DL-Homocysteic acid (HMDB0251520)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:52:59 UTC
Update Date2021-09-26 23:03:33 UTC
HMDB IDHMDB0251520
Secondary Accession NumbersNone
Metabolite Identification
Common NameDL-Homocysteic acid
Descriptionhomocysteic acid, also known as homocysteate, 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). A non-proteinogenic alpha-amino acid that is homocysteine in which the thiol group has benn oxidised to the corresponding sulfonic acid. homocysteic acid is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Dl-homocysteic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically DL-Homocysteic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0251520 (DL-Homocysteic acid)


  Mrv1533004241500332D          

 11 10  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
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3D MOL for HMDB0251520 (DL-Homocysteic acid)

HMDB0251520
     RDKit          3D
DL-Homocysteic acid
 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.0710    1.6175   -0.8529 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799    0.3531   -0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    0.6258   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223   -0.6320    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4794   -0.0600    0.4880 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.9351    0.7925   -0.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009    0.7383    1.7562 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4920   -1.3261    0.8103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497   -0.3823    0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939    0.2324    1.0773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7184   -1.6672    0.8702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989    1.9188    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4098    2.3399   -1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122   -0.2897   -1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121    1.1820    0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361    1.2913   -0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654   -1.3251   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919   -1.1304    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8178   -1.8055    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603   -2.4735    0.5590 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  2  0
  5  8  1  0
  2  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  8 19  1  0
 11 20  1  0
M  END
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3D SDF for HMDB0251520 (DL-Homocysteic acid)


  Mrv1533004241500332D          

 11 10  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251520

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO5S/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)

> <INCHI_KEY>
VBOQYPQEPHKASR-UHFFFAOYSA-N

> <FORMULA>
C4H9NO5S

> <MOLECULAR_WEIGHT>
183.18

> <EXACT_MASS>
183.020143568

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.69281173455363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.35

> <JCHEM_LOGP>
-2.90591122812339

> <ALOGPS_LOGS>
-0.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.3892367160594725

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2525954713848684

> <JCHEM_PKA_STRONGEST_BASIC>
9.511223417279629

> <JCHEM_POLAR_SURFACE_AREA>
117.69000000000001

> <JCHEM_REFRACTIVITY>
35.3004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-sulfobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0251520 (DL-Homocysteic acid)

HMDB0251520
     RDKit          3D
DL-Homocysteic acid
 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.0710    1.6175   -0.8529 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799    0.3531   -0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    0.6258   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223   -0.6320    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4794   -0.0600    0.4880 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.9351    0.7925   -0.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009    0.7383    1.7562 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4920   -1.3261    0.8103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497   -0.3823    0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939    0.2324    1.0773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7184   -1.6672    0.8702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989    1.9188    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4098    2.3399   -1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122   -0.2897   -1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121    1.1820    0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361    1.2913   -0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654   -1.3251   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919   -1.1304    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8178   -1.8055    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603   -2.4735    0.5590 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  2  0
  5  8  1  0
  2  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  8 19  1  0
 11 20  1  0
M  END
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PDB for HMDB0251520 (DL-Homocysteic acid)

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  N   UNK     0       3.850   1.334   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       1.540   5.335   0.000  0.00  0.00           S+0
HETATM    6  O   UNK     0       0.770   6.668   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.206   4.565   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.874   6.105   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9    2   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0251520 (DL-Homocysteic acid)

COMPND    HMDB0251520
HETATM    1  N1  UNL     1      -2.071   1.618  -0.853  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.380   0.353  -0.617  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.041   0.626  -0.210  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.822  -0.632   0.048  1.00  0.00           C  
HETATM    5  S1  UNL     1       2.479  -0.060   0.488  1.00  0.00           S  
HETATM    6  O1  UNL     1       2.935   0.793  -0.652  1.00  0.00           O  
HETATM    7  O2  UNL     1       2.301   0.738   1.756  1.00  0.00           O  
HETATM    8  O3  UNL     1       3.492  -1.326   0.810  1.00  0.00           O  
HETATM    9  C4  UNL     1      -2.050  -0.382   0.476  1.00  0.00           C  
HETATM   10  O4  UNL     1      -2.994   0.232   1.077  1.00  0.00           O  
HETATM   11  O5  UNL     1      -1.718  -1.667   0.870  1.00  0.00           O  
HETATM   12  H1  UNL     1      -2.499   1.919   0.050  1.00  0.00           H  
HETATM   13  H2  UNL     1      -1.410   2.340  -1.203  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.412  -0.290  -1.523  1.00  0.00           H  
HETATM   15  H4  UNL     1       0.012   1.182   0.757  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.536   1.291  -0.947  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.865  -1.325  -0.798  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.492  -1.130   1.006  1.00  0.00           H  
HETATM   19  H8  UNL     1       3.818  -1.805   0.013  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.260  -2.474   0.559  1.00  0.00           H  
CONECT    1    2   12   13
CONECT    2    3    9   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6    6    7    7
CONECT    5    8
CONECT    8   19
CONECT    9   10   10   11
CONECT   11   20
END
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SMILES for HMDB0251520 (DL-Homocysteic acid)

NC(CCS(O)(=O)=O)C(O)=O
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INCHI for HMDB0251520 (DL-Homocysteic acid)

InChI=1S/C4H9NO5S/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Amino-4-sulfobutyric acidChEBI
2-Amino-4-sulfobutyrateGenerator
2-Amino-4-sulphobutyrateGenerator
2-Amino-4-sulphobutyric acidGenerator
HomocysteateGenerator
DL-HomocysteateGenerator
Homocysteic acidMeSH
Homocysteic acid, (DL)-isomerMeSH
Homocysteic acid, monosodium saltMeSH
Homocysteic acid, sodium salt, (+-)-isomerMeSH
Homocysteic acid, monosodium salt, (+-)-isomerMeSH
2-Amino-4-sulfobutanoic acidMeSH
Homocysteic acid, (D)-isomerMeSH
(DL)-Homocysteic acidMeSH
Homocysteic acid, (L)-isomerMeSH
Chemical FormulaC4H9NO5S
Average Molecular Weight183.18
Monoisotopic Molecular Weight183.020143568
IUPAC Name2-amino-4-sulfobutanoic acid
Traditional Name2-amino-4-sulfobutanoic acid
CAS Registry NumberNot Available
SMILES
NC(CCS(O)(=O)=O)C(O)=O
InChI Identifier
InChI=1S/C4H9NO5S/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)
InChI KeyVBOQYPQEPHKASR-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 acid
  • Fatty acyl
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Alkanesulfonic acid
  • Amino acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Organic nitrogen compound
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-2.4ALOGPS
logP-2.9ChemAxon
logS-0.45ALOGPS
pKa (Strongest Acidic)-1.3ChemAxon
pKa (Strongest Basic)9.51ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area117.69 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity35.3 m³·mol⁻¹ChemAxon
Polarizability15.69 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+132.90630932474
DeepCCS[M-H]-129.07430932474
DeepCCS[M-2H]-166.77130932474
DeepCCS[M+Na]+142.08330932474
AllCCS[M+H]+139.332859911
AllCCS[M+H-H2O]+135.532859911
AllCCS[M+NH4]+142.832859911
AllCCS[M+Na]+143.932859911
AllCCS[M-H]-130.532859911
AllCCS[M+Na-2H]-132.432859911
AllCCS[M+HCOO]-134.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DL-Homocysteic acidNC(CCS(O)(=O)=O)C(O)=O2658.5Standard polar33892256
DL-Homocysteic acidNC(CCS(O)(=O)=O)C(O)=O1240.1Standard non polar33892256
DL-Homocysteic acidNC(CCS(O)(=O)=O)C(O)=O2125.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
DL-Homocysteic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CCS(=O)(=O)O[Si](C)(C)C1830.5Semi standard non polar33892256
DL-Homocysteic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CCS(=O)(=O)O[Si](C)(C)C1853.1Standard non polar33892256
DL-Homocysteic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CCS(=O)(=O)O[Si](C)(C)C2912.1Standard polar33892256
DL-Homocysteic acid,2TMS,isomer #2C[Si](C)(C)NC(CCS(=O)(=O)O)C(=O)O[Si](C)(C)C1850.1Semi standard non polar33892256
DL-Homocysteic acid,2TMS,isomer #2C[Si](C)(C)NC(CCS(=O)(=O)O)C(=O)O[Si](C)(C)C1886.2Standard non polar33892256
DL-Homocysteic acid,2TMS,isomer #2C[Si](C)(C)NC(CCS(=O)(=O)O)C(=O)O[Si](C)(C)C2803.1Standard polar33892256
DL-Homocysteic acid,2TMS,isomer #3C[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C)C(=O)O1905.8Semi standard non polar33892256
DL-Homocysteic acid,2TMS,isomer #3C[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C)C(=O)O1870.6Standard non polar33892256
DL-Homocysteic acid,2TMS,isomer #3C[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C)C(=O)O2697.8Standard polar33892256
DL-Homocysteic acid,2TMS,isomer #4C[Si](C)(C)N(C(CCS(=O)(=O)O)C(=O)O)[Si](C)(C)C1988.5Semi standard non polar33892256
DL-Homocysteic acid,2TMS,isomer #4C[Si](C)(C)N(C(CCS(=O)(=O)O)C(=O)O)[Si](C)(C)C1962.9Standard non polar33892256
DL-Homocysteic acid,2TMS,isomer #4C[Si](C)(C)N(C(CCS(=O)(=O)O)C(=O)O)[Si](C)(C)C3008.8Standard polar33892256
DL-Homocysteic acid,3TMS,isomer #1C[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1913.4Semi standard non polar33892256
DL-Homocysteic acid,3TMS,isomer #1C[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2027.4Standard non polar33892256
DL-Homocysteic acid,3TMS,isomer #1C[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2349.2Standard polar33892256
DL-Homocysteic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C(CCS(=O)(=O)O)N([Si](C)(C)C)[Si](C)(C)C2024.8Semi standard non polar33892256
DL-Homocysteic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C(CCS(=O)(=O)O)N([Si](C)(C)C)[Si](C)(C)C2117.9Standard non polar33892256
DL-Homocysteic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C(CCS(=O)(=O)O)N([Si](C)(C)C)[Si](C)(C)C2581.4Standard polar33892256
DL-Homocysteic acid,3TMS,isomer #3C[Si](C)(C)OS(=O)(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2048.1Semi standard non polar33892256
DL-Homocysteic acid,3TMS,isomer #3C[Si](C)(C)OS(=O)(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2110.9Standard non polar33892256
DL-Homocysteic acid,3TMS,isomer #3C[Si](C)(C)OS(=O)(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2503.1Standard polar33892256
DL-Homocysteic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CCS(=O)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2070.4Semi standard non polar33892256
DL-Homocysteic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CCS(=O)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2246.0Standard non polar33892256
DL-Homocysteic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CCS(=O)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2294.1Standard polar33892256
DL-Homocysteic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CCS(=O)(=O)O[Si](C)(C)C(C)(C)C2307.9Semi standard non polar33892256
DL-Homocysteic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CCS(=O)(=O)O[Si](C)(C)C(C)(C)C2413.5Standard non polar33892256
DL-Homocysteic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CCS(=O)(=O)O[Si](C)(C)C(C)(C)C2910.3Standard polar33892256
DL-Homocysteic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2318.0Semi standard non polar33892256
DL-Homocysteic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2423.5Standard non polar33892256
DL-Homocysteic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2824.0Standard polar33892256
DL-Homocysteic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2376.6Semi standard non polar33892256
DL-Homocysteic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2415.9Standard non polar33892256
DL-Homocysteic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2731.0Standard polar33892256
DL-Homocysteic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(CCS(=O)(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2423.5Semi standard non polar33892256
DL-Homocysteic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(CCS(=O)(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2474.3Standard non polar33892256
DL-Homocysteic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(CCS(=O)(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2950.1Standard polar33892256
DL-Homocysteic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2557.9Semi standard non polar33892256
DL-Homocysteic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2844.3Standard non polar33892256
DL-Homocysteic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2597.6Standard polar33892256
DL-Homocysteic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CCS(=O)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2678.2Semi standard non polar33892256
DL-Homocysteic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CCS(=O)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2894.8Standard non polar33892256
DL-Homocysteic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CCS(=O)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2729.2Standard polar33892256
DL-Homocysteic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2696.6Semi standard non polar33892256
DL-Homocysteic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2903.8Standard non polar33892256
DL-Homocysteic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2673.2Standard polar33892256
DL-Homocysteic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2900.7Semi standard non polar33892256
DL-Homocysteic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3300.0Standard non polar33892256
DL-Homocysteic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2593.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - DL-Homocysteic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a5c-9200000000-227327e2ea07b407a3452021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Homocysteic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Homocysteic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Homocysteic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Homocysteic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Homocysteic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Homocysteic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Homocysteic acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Homocysteic acid 10V, Positive-QTOFsplash10-052r-2900000000-582366e5c041b3a0c9e92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Homocysteic acid 20V, Positive-QTOFsplash10-0a4i-9200000000-ab6b416d6b40d5adca0d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Homocysteic acid 40V, Positive-QTOFsplash10-0a4i-9000000000-a84ce26c9131a9e0222a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Homocysteic acid 10V, Negative-QTOFsplash10-03e9-0900000000-88837f57ed9e6288ce192021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Homocysteic acid 20V, Negative-QTOFsplash10-001i-9300000000-9ef50dfa13539152f1672021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Homocysteic acid 40V, Negative-QTOFsplash10-001i-9000000000-a6fb8cd4d3dc149be3092021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHomocysteic acid
METLIN IDNot Available
PubChem Compound92117
PDB IDNot Available
ChEBI ID90324
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]