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Showing metabocard for Thioproline (HMDB0062164)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2015-01-30 22:06:26 UTC
Update Date2022-09-22 18:34:29 UTC
HMDB IDHMDB0062164
Secondary Accession Numbers
  • HMDB62164
Metabolite Identification
Common NameThioproline
DescriptionThioproline, also known as gamma-thioproline or heparegen, 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. Thioproline is a very strong basic compound (based on its pKa). An optically active version of thioproline having L-configuration.
Structure
Data?1568923287
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062164 (Thioproline)


  Mrv1652309191921462D          

  8  8  0  0  0  0            999 V2000
10000.682310000.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.3973 9999.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.682310001.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.297510000.2623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6301 9999.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8850 9998.9927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7100 9998.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9649 9999.7773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  7  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  1  1  6  0  0  0
M  END
Download

3D MOL for HMDB0062164 (Thioproline)

HMDB0062164
     RDKit          3D
Thioproline
 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.0553   -1.1177   -1.6837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321   -0.2391   -0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068    0.7659   -0.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694   -0.4833   -0.2374 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0985   -0.6794    1.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7459   -0.5525    1.3191 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787    0.3169   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162    0.5897   -0.6361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708    1.6968   -0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1216   -1.4154   -0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240    0.1590    1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531   -1.6330    1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879   -0.1897   -0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4306    1.3277    0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290    1.4541   -0.1467 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  4  1  0
  3  9  1  0
  4 10  1  6
  5 11  1  0
  5 12  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  0
M  END
Download

3D SDF for HMDB0062164 (Thioproline)


  Mrv1652309191921462D          

  8  8  0  0  0  0            999 V2000
10000.682310000.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.3973 9999.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.682310001.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.297510000.2623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6301 9999.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8850 9998.9927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7100 9998.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9649 9999.7773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  7  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  1  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0062164

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)[C@@H]1CSCN1

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1

> <INCHI_KEY>
DZLNHFMRPBPULJ-VKHMYHEASA-N

> <FORMULA>
C4H7NO2S

> <MOLECULAR_WEIGHT>
133.169

> <EXACT_MASS>
133.019749163

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.475369946394133

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-1,3-thiazolidine-4-carboxylic acid

> <ALOGPS_LOGP>
-2.47

> <JCHEM_LOGP>
-2.682584780794309

> <ALOGPS_LOGS>
-0.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.591570198009273

> <JCHEM_PKA_STRONGEST_BASIC>
7.699494899219353

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
30.8241

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-1,3-thiazolidine-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062164 (Thioproline)

HMDB0062164
     RDKit          3D
Thioproline
 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.0553   -1.1177   -1.6837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321   -0.2391   -0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068    0.7659   -0.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694   -0.4833   -0.2374 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0985   -0.6794    1.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7459   -0.5525    1.3191 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787    0.3169   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162    0.5897   -0.6361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708    1.6968   -0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1216   -1.4154   -0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240    0.1590    1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531   -1.6330    1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879   -0.1897   -0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4306    1.3277    0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290    1.4541   -0.1467 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  4  1  0
  3  9  1  0
  4 10  1  6
  5 11  1  0
  5 12  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  0
M  END
Download

PDB for HMDB0062164 (Thioproline)

HEADER    PROTEIN                                 19-SEP-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-SEP-19         0                                  
HETATM    1  C   UNK     0    8667.9408667.001   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8669.2758666.233   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0    8667.9408668.540   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0    8665.3558667.156   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0    8664.1108666.251   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0    8664.5858664.786   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0    8666.1258664.786   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8666.6018666.251   0.000  0.00  0.00           C+0
CONECT    1    2    3    8                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    5    8                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    8    6                                                       
CONECT    8    7    4    1                                                  
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0062164 (Thioproline)

COMPND    HMDB0062164
HETATM    1  O1  UNL     1      -2.055  -1.118  -1.684  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.632  -0.239  -0.772  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.407   0.766  -0.424  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.269  -0.483  -0.237  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.099  -0.679   1.228  1.00  0.00           C  
HETATM    6  S1  UNL     1       1.746  -0.552   1.319  1.00  0.00           S  
HETATM    7  C4  UNL     1       1.979   0.317  -0.281  1.00  0.00           C  
HETATM    8  N1  UNL     1       0.616   0.590  -0.636  1.00  0.00           N  
HETATM    9  H1  UNL     1      -2.271   1.697  -0.087  1.00  0.00           H  
HETATM   10  H2  UNL     1       0.122  -1.415  -0.746  1.00  0.00           H  
HETATM   11  H3  UNL     1      -0.524   0.159   1.808  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.453  -1.633   1.634  1.00  0.00           H  
HETATM   13  H5  UNL     1       2.588  -0.190  -0.991  1.00  0.00           H  
HETATM   14  H6  UNL     1       2.431   1.328   0.016  1.00  0.00           H  
HETATM   15  H7  UNL     1       0.229   1.454  -0.147  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3    9
CONECT    4    5    8   10
CONECT    5    6   11   12
CONECT    6    7
CONECT    7    8   13   14
CONECT    8   15
END
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SMILES for HMDB0062164 (Thioproline)

OC(=O)[C@@H]1CSCN1
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INCHI for HMDB0062164 (Thioproline)

InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(4R)-4-Thiazolidinecarboxylic acidChEBI
(R)-(-)-4-Thiazolidinecarboxylic acidChEBI
(R)-4-Thiazolidinecarboxylic acidChEBI
4-ThiaprolineChEBI
gamma-ThioprolineChEBI
L-ThiaprolineChEBI
L-Thiazolidine-4-carboxylic acidChEBI
Thiazolidinecarboxylic acidChEBI
(4R)-4-ThiazolidinecarboxylateGenerator
(R)-(-)-4-ThiazolidinecarboxylateGenerator
(R)-4-ThiazolidinecarboxylateGenerator
g-ThioprolineGenerator
Γ-thioprolineGenerator
L-Thiazolidine-4-carboxylateGenerator
ThiazolidinecarboxylateGenerator
L-4-Thiazolidinecarboxylic acidHMDB
gamma-ThiaprolineHMDB
ThiaprolineHMDB
Thiazolidine-4-carboxylic acidHMDB
HeparegenHMDB
NorgamemHMDB
Thiazolidine-4-carboxylic acid, sodium saltHMDB
Thiazolidine-4-carboxylic acid, (R)-isomerHMDB
ThioprolineMeSH
Chemical FormulaC4H7NO2S
Average Molecular Weight133.169
Monoisotopic Molecular Weight133.019749163
IUPAC Name(4R)-1,3-thiazolidine-4-carboxylic acid
Traditional Name(4R)-1,3-thiazolidine-4-carboxylic acid
CAS Registry Number34592-47-7
SMILES
OC(=O)[C@@H]1CSCN1
InChI Identifier
InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1
InChI KeyDZLNHFMRPBPULJ-VKHMYHEASA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentL-alpha-amino acids
Alternative Parents
Substituents
  • L-alpha-amino acid
  • Thiazolidine
  • Amino acid
  • Carboxylic acid
  • Secondary aliphatic amine
  • Monocarboxylic acid or derivatives
  • Secondary amine
  • Thioether
  • Hemithioaminal
  • Dialkylthioether
  • Organoheterocyclic compound
  • Azacycle
  • Organic nitrogen compound
  • Amine
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxide
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot 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
Water Solubility84 g/LALOGPS
logP-2.5ALOGPS
logP-2.7ChemAxon
logS-0.2ALOGPS
pKa (Strongest Acidic)2.59ChemAxon
pKa (Strongest Basic)7.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity30.82 m³·mol⁻¹ChemAxon
Polarizability12.48 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
DeepCCS[M+H]+125.3730932474
DeepCCS[M-H]-122.50130932474
DeepCCS[M-2H]-159.15230932474
DeepCCS[M+Na]+134.3430932474
AllCCS[M+H]+127.632859911
AllCCS[M+H-H2O]+123.032859911
AllCCS[M+NH4]+131.832859911
AllCCS[M+Na]+133.032859911
AllCCS[M-H]-126.032859911
AllCCS[M+Na-2H]-128.632859911
AllCCS[M+HCOO]-131.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ThioprolineOC(=O)[C@@H]1CSCN12419.0Standard polar33892256
ThioprolineOC(=O)[C@@H]1CSCN11236.1Standard non polar33892256
ThioprolineOC(=O)[C@@H]1CSCN11425.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Thioproline,1TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H]1CSCN11437.9Semi standard non polar33892256
Thioproline,1TMS,isomer #2C[Si](C)(C)N1CSC[C@H]1C(=O)O1522.5Semi standard non polar33892256
Thioproline,2TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H]1CSCN1[Si](C)(C)C1568.2Semi standard non polar33892256
Thioproline,2TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H]1CSCN1[Si](C)(C)C1499.4Standard non polar33892256
Thioproline,2TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H]1CSCN1[Si](C)(C)C1874.0Standard polar33892256
Thioproline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1CSCN11665.4Semi standard non polar33892256
Thioproline,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1CSC[C@H]1C(=O)O1760.0Semi standard non polar33892256
Thioproline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1CSCN1[Si](C)(C)C(C)(C)C2015.0Semi standard non polar33892256
Thioproline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1CSCN1[Si](C)(C)C(C)(C)C1949.9Standard non polar33892256
Thioproline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1CSCN1[Si](C)(C)C(C)(C)C2070.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Thioproline 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 - Thioproline 10V, Positive-QTOFsplash10-001i-2900000000-4c7415eb5213815fcf902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thioproline 20V, Positive-QTOFsplash10-0019-9800000000-4d42ab7305bc5b6c53d42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thioproline 40V, Positive-QTOFsplash10-08g0-9000000000-0543dfbddb2254f46d262016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thioproline 10V, Negative-QTOFsplash10-001i-3900000000-584ea9d5a453dff96c8a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thioproline 20V, Negative-QTOFsplash10-0zgi-9600000000-89fbcd989a3bde6ecc272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thioproline 40V, Negative-QTOFsplash10-0f89-9200000000-d8bc6a99fc8c3eaccb402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thioproline 10V, Positive-QTOFsplash10-001i-1900000000-6f425206faeb84c624572021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thioproline 20V, Positive-QTOFsplash10-00m0-9700000000-037376d41eb70f14feb92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thioproline 40V, Positive-QTOFsplash10-0002-9000000000-4a3724c597ca7d7c8e172021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thioproline 10V, Negative-QTOFsplash10-001i-9000000000-6103f78feab98bdf47a52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thioproline 20V, Negative-QTOFsplash10-001i-9000000000-dba40d2fe895aa5523972021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thioproline 40V, Negative-QTOFsplash10-001i-9000000000-76da8cad1ce59915d0f62021-09-24Wishart 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
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue Locations
  • Placenta
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified0.28-0.69 umol/mmol creatinineAdult (>18 years old)FemaleNormal details
UrineDetected and Quantified0.26-0.46 umol/mmol creatinineAdult (>18 years old)MaleNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB02846
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDCPD0-1571
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound93176
PDB IDNot Available
ChEBI ID45171
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. Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]