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Showing metabocard for Thiomorpholine 3-carboxylate (HMDB0059611)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-10-30 10:32:48 UTC
Update Date2023-02-21 17:29:09 UTC
HMDB IDHMDB0059611
Secondary Accession Numbers
  • HMDB59611
Metabolite Identification
Common NameThiomorpholine 3-carboxylate
DescriptionThiomorpholine 3-carboxylate, also known as 3-thiomorpholinecarboxylic acid or 1,4-tmca, 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). Thiomorpholine 3-carboxylate is a very strong basic compound (based on its pKa). A thiomorpholinemonocarboxylic acid having the carboxy group at the 3-position.
Structure
Data?1677000549
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059611 (Thiomorpholine 3-carboxylate)


  Mrv0541 10301209492D          

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
M  END
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3D MOL for HMDB0059611 (Thiomorpholine 3-carboxylate)

HMDB0059611
     RDKit          3D
Thiomorpholine 3-carboxylate
 18 18  0  0  0  0  0  0  0  0999 V2000
    2.0629    0.6373   -1.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9197    0.2738   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9489    0.5482    0.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6844   -0.4364    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2195    0.2267    1.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519    0.4660    1.5586 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3242    0.1241   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2598    0.2852   -1.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954   -0.5968   -0.8694 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7710   -0.0145    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   -1.4580    0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381   -0.3201    2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965    1.2436    1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6193   -0.9482   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1884    0.7896   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7603    0.0152   -2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9639    1.3637   -1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0534   -1.3735   -1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  9 18  1  0
M  END
Download

3D SDF for HMDB0059611 (Thiomorpholine 3-carboxylate)


  Mrv0541 10301209492D          

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059611

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1CSCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)

> <INCHI_KEY>
JOKIQGQOKXGHDV-UHFFFAOYSA-N

> <FORMULA>
C5H9NO2S

> <MOLECULAR_WEIGHT>
147.195

> <EXACT_MASS>
147.035399227

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.30675171713049

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
thiomorpholine-3-carboxylic acid

> <ALOGPS_LOGP>
-2.21

> <JCHEM_LOGP>
-2.6126095289454563

> <ALOGPS_LOGS>
-0.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8167943499326555

> <JCHEM_PKA_STRONGEST_BASIC>
9.392045318318653

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
35.8834

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.42e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiomorpholine 3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0059611 (Thiomorpholine 3-carboxylate)

HMDB0059611
     RDKit          3D
Thiomorpholine 3-carboxylate
 18 18  0  0  0  0  0  0  0  0999 V2000
    2.0629    0.6373   -1.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9197    0.2738   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9489    0.5482    0.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6844   -0.4364    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2195    0.2267    1.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519    0.4660    1.5586 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3242    0.1241   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2598    0.2852   -1.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954   -0.5968   -0.8694 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7710   -0.0145    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   -1.4580    0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381   -0.3201    2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965    1.2436    1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6193   -0.9482   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1884    0.7896   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7603    0.0152   -2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9639    1.3637   -1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0534   -1.3735   -1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  9 18  1  0
M  END
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PDB for HMDB0059611 (Thiomorpholine 3-carboxylate)

HEADER    PROTEIN                                 30-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-OCT-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0       2.667   0.000   0.000  0.00  0.00           S+0
CONECT    1    2    6                                                       
CONECT    2    1    9                                                       
CONECT    3    4    9                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    7    8                                                  
CONECT    6    1    4                                                       
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9    2    3                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0059611 (Thiomorpholine 3-carboxylate)

COMPND    HMDB0059611
HETATM    1  O1  UNL     1       2.063   0.637  -1.486  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.920   0.274  -0.294  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.949   0.548   0.589  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.684  -0.436   0.185  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.219   0.227   1.418  1.00  0.00           C  
HETATM    6  S1  UNL     1      -1.552   0.466   1.559  1.00  0.00           S  
HETATM    7  C4  UNL     1      -2.324   0.124  -0.010  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.260   0.285  -1.087  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.195  -0.597  -0.869  1.00  0.00           N  
HETATM   10  H1  UNL     1       3.771  -0.014   0.611  1.00  0.00           H  
HETATM   11  H2  UNL     1       1.075  -1.458   0.483  1.00  0.00           H  
HETATM   12  H3  UNL     1       0.538  -0.320   2.354  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.696   1.244   1.538  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.619  -0.948  -0.033  1.00  0.00           H  
HETATM   15  H6  UNL     1      -3.188   0.790  -0.215  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.760   0.015  -2.042  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.964   1.364  -1.205  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.053  -1.373  -1.496  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   10
CONECT    4    5    9   11
CONECT    5    6   12   13
CONECT    6    7
CONECT    7    8   14   15
CONECT    8    9   16   17
CONECT    9   18
END
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SMILES for HMDB0059611 (Thiomorpholine 3-carboxylate)

OC(=O)C1CSCCN1
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INCHI for HMDB0059611 (Thiomorpholine 3-carboxylate)

InChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,4-Thiomorpholine-3-carboxylic acidChEBI
3-Thiomorpholinecarboxylic acidChEBI
1,4-Thiomorpholine-3-carboxylateGenerator
3-ThiomorpholinecarboxylateGenerator
Thiomorpholine 3-carboxylic acidGenerator
Thiomorpholine-3-carboxylateHMDB
1,4-TMCAHMDB
Thiomorpholine 3-carboxylateChEBI
Chemical FormulaC5H9NO2S
Average Molecular Weight147.195
Monoisotopic Molecular Weight147.035399227
IUPAC Namethiomorpholine-3-carboxylic acid
Traditional Namethiomorpholine 3-carboxylate
CAS Registry NumberNot Available
SMILES
OC(=O)C1CSCCN1
InChI Identifier
InChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)
InChI KeyJOKIQGQOKXGHDV-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
  • Thiomorpholine-3-carboxylic acid
  • 1,4-thiazinane
  • Amino acid
  • Carboxylic acid
  • Secondary aliphatic amine
  • Monocarboxylic acid or derivatives
  • Secondary amine
  • Thioether
  • Dialkylthioether
  • Organoheterocyclic compound
  • Azacycle
  • Carbonyl group
  • Organooxygen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Amine
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
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 Solubility54.2 g/LALOGPS
logP-2.2ALOGPS
logP-2.6ChemAxon
logS-0.43ALOGPS
pKa (Strongest Acidic)1.82ChemAxon
pKa (Strongest Basic)9.39ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.88 m³·mol⁻¹ChemAxon
Polarizability14.31 ųChemAxon
Number of Rings1ChemAxon
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]+129.81931661259
DarkChem[M-H]-121.99231661259
DeepCCS[M+H]+126.18430932474
DeepCCS[M-H]-122.57630932474
DeepCCS[M-2H]-159.6130932474
DeepCCS[M+Na]+134.8530932474
AllCCS[M+H]+130.432859911
AllCCS[M+H-H2O]+125.932859911
AllCCS[M+NH4]+134.632859911
AllCCS[M+Na]+135.832859911
AllCCS[M-H]-129.932859911
AllCCS[M+Na-2H]-132.132859911
AllCCS[M+HCOO]-134.532859911

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, 2022.1.04 minutes32390414
Predicted by Siyang on May 30, 20229.2011 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.37 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid735.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid319.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid52.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid186.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid67.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid257.5 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 Acid273.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)725.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid590.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid64.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid867.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid199.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid198.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate540.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA343.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water242.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Thiomorpholine 3-carboxylateOC(=O)C1CSCCN12221.9Standard polar33892256
Thiomorpholine 3-carboxylateOC(=O)C1CSCCN11285.7Standard non polar33892256
Thiomorpholine 3-carboxylateOC(=O)C1CSCCN11414.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Thiomorpholine 3-carboxylate,1TMS,isomer #1C[Si](C)(C)OC(=O)C1CSCCN11410.0Semi standard non polar33892256
Thiomorpholine 3-carboxylate,1TMS,isomer #2C[Si](C)(C)N1CCSCC1C(=O)O1509.9Semi standard non polar33892256
Thiomorpholine 3-carboxylate,2TMS,isomer #1C[Si](C)(C)OC(=O)C1CSCCN1[Si](C)(C)C1544.4Semi standard non polar33892256
Thiomorpholine 3-carboxylate,2TMS,isomer #1C[Si](C)(C)OC(=O)C1CSCCN1[Si](C)(C)C1489.2Standard non polar33892256
Thiomorpholine 3-carboxylate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1CSCCN11649.4Semi standard non polar33892256
Thiomorpholine 3-carboxylate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1CCSCC1C(=O)O1758.1Semi standard non polar33892256
Thiomorpholine 3-carboxylate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1CSCCN1[Si](C)(C)C(C)(C)C2021.6Semi standard non polar33892256
Thiomorpholine 3-carboxylate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1CSCCN1[Si](C)(C)C(C)(C)C1909.9Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Thiomorpholine 3-carboxylate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-5a061da8b9fdd6ce556d2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thiomorpholine 3-carboxylate GC-MS (1 TMS) - 70eV, Positivesplash10-0udi-7900000000-373fa15eaf7160659de62017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thiomorpholine 3-carboxylate 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 - Thiomorpholine 3-carboxylate 10V, Positive-QTOFsplash10-000t-0900000000-4a4dacff869db8e934612017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiomorpholine 3-carboxylate 20V, Positive-QTOFsplash10-0uea-3900000000-e3220fe85d29a5cf8ded2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiomorpholine 3-carboxylate 40V, Positive-QTOFsplash10-03di-9000000000-204108b26436ef4d606c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiomorpholine 3-carboxylate 10V, Negative-QTOFsplash10-0002-1900000000-9cb3304443d6054f9e152017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiomorpholine 3-carboxylate 20V, Negative-QTOFsplash10-0006-9600000000-cfc569cb0b5f22d4fbe52017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiomorpholine 3-carboxylate 40V, Negative-QTOFsplash10-0a59-9000000000-52f8c15caf0d453a6bf42017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiomorpholine 3-carboxylate 10V, Positive-QTOFsplash10-0002-0900000000-a4b5527b99788d605c0a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiomorpholine 3-carboxylate 20V, Positive-QTOFsplash10-0zfs-5900000000-a1af266b87e9f0b7fe9d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiomorpholine 3-carboxylate 40V, Positive-QTOFsplash10-0abd-9100000000-0393bb000aca28ca661c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiomorpholine 3-carboxylate 10V, Negative-QTOFsplash10-0002-1900000000-7023d534d72b4e6053cf2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiomorpholine 3-carboxylate 20V, Negative-QTOFsplash10-0005-9600000000-791ad76b41dc2bca261f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiomorpholine 3-carboxylate 40V, Negative-QTOFsplash10-001i-9000000000-79b40c7d73b7271832c92021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC03901
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440159
PDB IDNot Available
ChEBI ID17195
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 ReferencesNot Available

Enzymes

Enzyme Details
1. Thiomorpholine-carboxylate dehydrogenase
General function:
Not Available
Specific function:
Specifically catalyzes the reduction of imine bonds in brain substrates that may include cystathionine ketimine (CysK) and lanthionine ketimine (LK). Binds thyroid hormone which is a strong reversible inhibitor. Presumably involved in the regulation of the free intracellular concentration of triiodothyronine and access to its nuclear receptors.
Gene Name:
CRYM
Uniprot ID:
Q14894
Molecular weight:
29425.425
Reactions
Thiomorpholine 3-carboxylate + NAD(P)(+) → 3,4-dehydro-thiomorpholine-3-carboxylate + NAD(P)Hdetails