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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-08-22 16:08:47 UTC

Update Date

2022-03-07 03:18:16 UTC

HMDB ID

HMDB0240387

Secondary Accession Numbers

None

Metabolite Identification

Common Name

S-(2-Oxo-2-carboxyethyl)homocysteine

Description

S-(2-Oxo-2-carboxyethyl)homocysteine, also known as OCEHC, 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. Based on a literature review a small amount of articles have been published on S-(2-Oxo-2-carboxyethyl)homocysteine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652308221918092D          

 14 13  0  0  0  0            999 V2000
    6.7037   -7.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181   -7.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1327   -7.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8471   -7.6912    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5616   -7.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2761   -7.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9905   -7.2787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7050   -7.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4195   -7.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7050   -8.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9905   -6.4537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9892   -7.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7037   -6.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181   -8.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 12  1  1  0  0  0  0
 13  1  2  0  0  0  0
 14  2  2  0  0  0  0
  7 11  1  6  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240387

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@@H](CCSCC(=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO5S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)/t4-/m0/s1

> <INCHI_KEY>
UOFMKTXZJFSKPW-BYPYZUCNSA-N

> <FORMULA>
C7H11NO5S

> <MOLECULAR_WEIGHT>
221.23

> <EXACT_MASS>
221.035793632

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
20.703858363005942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-[(2-carboxy-2-oxoethyl)sulfanyl]butanoic acid

> <ALOGPS_LOGP>
-2.63

> <JCHEM_LOGP>
-2.904778108914522

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.161453534327216

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7421235273995688

> <JCHEM_PKA_STRONGEST_BASIC>
9.302309721747179

> <JCHEM_POLAR_SURFACE_AREA>
117.69

> <JCHEM_REFRACTIVITY>
49.1642

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-[(2-carboxy-2-oxoethyl)sulfanyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-AUG-19         0                                  
HETATM    1  C   UNK     0      12.514 -13.587   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.847 -14.357   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.181 -13.587   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      16.515 -14.357   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0      17.848 -13.587   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.182 -14.357   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.516 -13.587   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.849 -14.357   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      23.183 -13.587   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      21.849 -15.897   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      20.516 -12.047   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      11.180 -14.357   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      12.514 -12.047   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      13.847 -15.897   0.000  0.00  0.00           O+0
CONECT    1    2   12   13                                                  
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    6    4                                                       
CONECT    6    7    5                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7                                                            
CONECT   12    1                                                            
CONECT   13    1                                                            
CONECT   14    2                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S)-2-Amino-4-[(2-carboxy-2-oxoethyl)sulfanyl]butanoate	HMDB
(2S)-2-Amino-4-[(2-carboxy-2-oxoethyl)sulphanyl]butanoate	HMDB
(2S)-2-Amino-4-[(2-carboxy-2-oxoethyl)sulphanyl]butanoic acid	HMDB
OCEHC	HMDB
S-(2-Carboxy-2-oxoethyl)-L-homocysteine	HMDB
S-(2-oxo-2-Carboxyethyl) homocysteine	HMDB
S-(2-oxo-2-Carboxyethyl)-L-homocysteine	HMDB
S-(2-Oxo-2-carboxyethyl)homocysteine	HMDB

Chemical Formula

C₇H₁₁NO₅S

Average Molecular Weight

221.23

Monoisotopic Molecular Weight

221.035793632

IUPAC Name

(2S)-2-amino-4-[(2-carboxy-2-oxoethyl)sulfanyl]butanoic acid

Traditional Name

(2S)-2-amino-4-[(2-carboxy-2-oxoethyl)sulfanyl]butanoic acid

CAS Registry Number

87458-25-1

SMILES

N[C@@H](CCSCC(=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C7H11NO5S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)/t4-/m0/s1

InChI Key

UOFMKTXZJFSKPW-BYPYZUCNSA-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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

L-alpha-amino acids

Alternative Parents

Substituents

L-alpha-amino acid
Thia fatty acid
Short-chain keto acid
Fatty acyl
Keto acid
Dicarboxylic acid or derivatives
Alpha-keto acid
Alpha-hydroxy ketone
Amino acid
Ketone
Dialkylthioether
Sulfenyl compound
Thioether
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 8373176)

Source

Exogenous

Exogenous (HMDB: HMDB0240387)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.6	ALOGPS
logP	-2.9	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	1.74	ChemAxon
pKa (Strongest Basic)	9.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	117.69 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	49.16 m³·mol⁻¹	ChemAxon
Polarizability	20.7 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	143.76	30932474
DeepCCS	[M-H]-	141.395	30932474
DeepCCS	[M-2H]-	176.812	30932474
DeepCCS	[M+Na]+	152.244	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
S-(2-Oxo-2-carboxyethyl)homocysteine	N[C@@H](CCSCC(=O)C(O)=O)C(O)=O	2945.1	Standard polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine	N[C@@H](CCSCC(=O)C(O)=O)C(O)=O	1660.9	Standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine	N[C@@H](CCSCC(=O)C(O)=O)C(O)=O	2187.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
S-(2-Oxo-2-carboxyethyl)homocysteine,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(=O)CSCC[C@H](N)C(=O)O	1995.9	Semi standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H](N)CCSCC(=O)C(=O)O	2025.2	Semi standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,1TMS,isomer #3	C[Si](C)(C)OC(=CSCC[C@H](N)C(=O)O)C(=O)O	2136.9	Semi standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,1TMS,isomer #4	C[Si](C)(C)N[C@@H](CCSCC(=O)C(=O)O)C(=O)O	2098.6	Semi standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(=O)CSCC[C@H](N)C(=O)O[Si](C)(C)C	2033.3	Semi standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(=CSCC[C@H](N)C(=O)O)O[Si](C)(C)C	2132.3	Semi standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,2TMS,isomer #3	C[Si](C)(C)N[C@@H](CCSCC(=O)C(=O)O[Si](C)(C)C)C(=O)O	2083.2	Semi standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,2TMS,isomer #4	C[Si](C)(C)OC(=O)[C@@H](N)CCSC=C(O[Si](C)(C)C)C(=O)O	2153.1	Semi standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,2TMS,isomer #5	C[Si](C)(C)N[C@@H](CCSCC(=O)C(=O)O)C(=O)O[Si](C)(C)C	2102.8	Semi standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,2TMS,isomer #6	C[Si](C)(C)N[C@@H](CCSC=C(O[Si](C)(C)C)C(=O)O)C(=O)O	2229.8	Semi standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,2TMS,isomer #7	C[Si](C)(C)N([C@@H](CCSCC(=O)C(=O)O)C(=O)O)[Si](C)(C)C	2209.2	Semi standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(=CSCC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2095.3	Semi standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(=CSCC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2085.1	Standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(=CSCC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3025.5	Standard polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TMS,isomer #2	C[Si](C)(C)N[C@@H](CCSCC(=O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2093.2	Semi standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TMS,isomer #2	C[Si](C)(C)N[C@@H](CCSCC(=O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2088.0	Standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TMS,isomer #2	C[Si](C)(C)N[C@@H](CCSCC(=O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2473.3	Standard polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TMS,isomer #3	C[Si](C)(C)N[C@@H](CCSC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2190.4	Semi standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TMS,isomer #3	C[Si](C)(C)N[C@@H](CCSC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2116.0	Standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TMS,isomer #3	C[Si](C)(C)N[C@@H](CCSC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2800.2	Standard polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(=O)CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2191.9	Semi standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(=O)CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2156.9	Standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(=O)CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2643.7	Standard polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TMS,isomer #5	C[Si](C)(C)N[C@@H](CCSC=C(O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2241.6	Semi standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TMS,isomer #5	C[Si](C)(C)N[C@@H](CCSC=C(O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2198.9	Standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TMS,isomer #5	C[Si](C)(C)N[C@@H](CCSC=C(O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2766.0	Standard polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](CCSCC(=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2230.2	Semi standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](CCSCC(=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2151.5	Standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](CCSCC(=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2666.4	Standard polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TMS,isomer #7	C[Si](C)(C)OC(=CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2348.5	Semi standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TMS,isomer #7	C[Si](C)(C)OC(=CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2270.8	Standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TMS,isomer #7	C[Si](C)(C)OC(=CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2927.0	Standard polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CCSC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2171.9	Semi standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CCSC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2142.9	Standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CCSC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2395.9	Standard polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(=O)CSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2230.8	Semi standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(=O)CSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2184.7	Standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(=O)CSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2324.1	Standard polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(=CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2309.9	Semi standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(=CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2241.6	Standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(=CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2565.1	Standard polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CCSC=C(O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2368.5	Semi standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CCSC=C(O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2274.6	Standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CCSC=C(O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2593.2	Standard polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(=CSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2313.6	Semi standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(=CSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2232.4	Standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(=CSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2303.9	Standard polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(=O)CSCC[C@H](N)C(=O)O	2259.6	Semi standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCSCC(=O)C(=O)O	2289.5	Semi standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=CSCC[C@H](N)C(=O)O)C(=O)O	2389.0	Semi standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(=O)C(=O)O)C(=O)O	2331.7	Semi standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(=O)CSCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C	2493.3	Semi standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(=CSCC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C	2586.0	Semi standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2561.2	Semi standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCSC=C(O[Si](C)(C)C(C)(C)C)C(=O)O	2628.3	Semi standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(=O)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2605.3	Semi standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCSC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	2676.6	Semi standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N([C@@H](CCSCC(=O)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2677.6	Semi standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(=CSCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2770.2	Semi standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(=CSCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2597.7	Standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(=CSCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3122.6	Standard polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2793.5	Semi standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2657.9	Standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2786.3	Standard polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCSC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2857.0	Semi standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCSC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2603.5	Standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCSC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2960.5	Standard polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(=O)CSCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2908.7	Semi standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(=O)CSCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2707.7	Standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(=O)CSCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2868.1	Standard polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCSC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2902.3	Semi standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCSC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2656.5	Standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCSC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2945.1	Standard polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCSCC(=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2940.9	Semi standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCSCC(=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2728.1	Standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCSCC(=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2875.3	Standard polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=CSCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3024.7	Semi standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=CSCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2734.8	Standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=CSCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3037.3	Standard polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCSC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3040.8	Semi standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCSC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2757.7	Standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCSC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2811.9	Standard polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(=O)CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3156.2	Semi standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(=O)CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2895.7	Standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(=O)CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2768.2	Standard polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(=CSCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3205.0	Semi standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(=CSCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2836.4	Standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(=CSCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2867.2	Standard polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCSC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3256.2	Semi standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCSC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2889.0	Standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCSC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2897.6	Standard polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(=CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3427.5	Semi standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(=CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2960.2	Standard non polar	33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(=CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2801.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - S-(2-Oxo-2-carboxyethyl)homocysteine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2-Oxo-2-carboxyethyl)homocysteine 10V, Positive-QTOF	splash10-0fna-0920000000-0e80d86df3dac2e3c6d0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2-Oxo-2-carboxyethyl)homocysteine 20V, Positive-QTOF	splash10-0udr-7900000000-6ebd47ad264d7ebe52e9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2-Oxo-2-carboxyethyl)homocysteine 40V, Positive-QTOF	splash10-000i-9000000000-5de9348bf0b83ba402aa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2-Oxo-2-carboxyethyl)homocysteine 10V, Negative-QTOF	splash10-00xr-5920000000-8b64383a772d3184f586	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2-Oxo-2-carboxyethyl)homocysteine 20V, Negative-QTOF	splash10-00si-5900000000-438d5f562145770f890c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2-Oxo-2-carboxyethyl)homocysteine 40V, Negative-QTOF	splash10-0089-9000000000-089c2f2e1cf278d4d2eb	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cystathioninuria	8373176	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

67033211

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54363604

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Okada T, Takechi T, Wakiguchi H, Kurashige T, Sugahara K, Kodama H: Identification of new cystathionine mono-oxo acids, S-(3-oxo-3-carboxy-n-propyl) cysteine and S-(2-oxo-2-carboxyethyl) homocysteine, in the urine of a patient with cystathioninuria. Arch Biochem Biophys. 1993 Sep;305(2):385-91. [PubMed:8373176 ]

Showing metabocard for S-(2-Oxo-2-carboxyethyl)homocysteine (HMDB0240387)

MOL for HMDB0240387 (S-(2-Oxo-2-carboxyethyl)homocysteine)

3D MOL for HMDB0240387 (S-(2-Oxo-2-carboxyethyl)homocysteine)

3D SDF for HMDB0240387 (S-(2-Oxo-2-carboxyethyl)homocysteine)

3D-SDF for HMDB0240387 (S-(2-Oxo-2-carboxyethyl)homocysteine)

PDB for HMDB0240387 (S-(2-Oxo-2-carboxyethyl)homocysteine)

3D PDB for HMDB0240387 (S-(2-Oxo-2-carboxyethyl)homocysteine)

SMILES for HMDB0240387 (S-(2-Oxo-2-carboxyethyl)homocysteine)

INCHI for HMDB0240387 (S-(2-Oxo-2-carboxyethyl)homocysteine)

Structure for HMDB0240387 (S-(2-Oxo-2-carboxyethyl)homocysteine)

3D Structure for HMDB0240387 (S-(2-Oxo-2-carboxyethyl)homocysteine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra