Hmdb loader

Showing metabocard for xi-2-Acetylthietane (HMDB0040258)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:47:39 UTC
Update Date2023-02-21 17:28:03 UTC
HMDB IDHMDB0040258
Secondary Accession Numbers
  • HMDB40258
Metabolite Identification
Common Namexi-2-Acetylthietane
Descriptionxi-2-Acetylthietane belongs to the class of organic compounds known as thietanes. These are heterocyclic compounds containing a saturated four-member ring with three carbon atoms and one sulfur atom. Based on a literature review very few articles have been published on xi-2-Acetylthietane.
Structure
Data?1677000483
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040258 (xi-2-Acetylthietane)


  Mrv0541 02241208342D          

  7  7  0  0  0  0            999 V2000
   -1.1269   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031   -1.0313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  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  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
Download

3D MOL for HMDB0040258 (xi-2-Acetylthietane)

HMDB0040258
     RDKit          3D
xi-2-Acetylthietane
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.2430    0.4887   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047    0.3255   -0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481    1.0463   -1.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -0.6748    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283   -0.7896   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063    0.4174    0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065   -0.0265    1.7679 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3580    1.2224    0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7949    0.9007   -1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7252   -0.4468    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4819   -1.6944    0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8769   -1.7087    0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826   -0.7771   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254    1.3518    0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8387    0.3653    0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  4  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
M  END
Download

3D SDF for HMDB0040258 (xi-2-Acetylthietane)


  Mrv0541 02241208342D          

  7  7  0  0  0  0            999 V2000
   -1.1269   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031   -1.0313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  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  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040258

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1CCS1

> <INCHI_IDENTIFIER>
InChI=1S/C5H8OS/c1-4(6)5-2-3-7-5/h5H,2-3H2,1H3

> <INCHI_KEY>
LHLNSXFHEGETML-UHFFFAOYSA-N

> <FORMULA>
C5H8OS

> <MOLECULAR_WEIGHT>
116.181

> <EXACT_MASS>
116.029585568

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.18878140844806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(thietan-2-yl)ethan-1-one

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.7164675586666664

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.662523803950084

> <JCHEM_PKA_STRONGEST_BASIC>
-7.550851148759342

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
31.365900000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(thietan-2-yl)ethanone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040258 (xi-2-Acetylthietane)

HMDB0040258
     RDKit          3D
xi-2-Acetylthietane
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.2430    0.4887   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047    0.3255   -0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481    1.0463   -1.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -0.6748    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283   -0.7896   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063    0.4174    0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065   -0.0265    1.7679 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3580    1.2224    0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7949    0.9007   -1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7252   -0.4468    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4819   -1.6944    0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8769   -1.7087    0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826   -0.7771   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254    1.3518    0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8387    0.3653    0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  4  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
M  END
Download

PDB for HMDB0040258 (xi-2-Acetylthietane)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.104  -0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.104  -1.925   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0      -0.566  -1.925   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0      -0.566  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.769   0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.104  -0.385   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.769   1.925   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    1    3    5                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
Download

3D PDB for HMDB0040258 (xi-2-Acetylthietane)

COMPND    HMDB0040258
HETATM    1  C1  UNL     1       2.243   0.489  -0.271  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.805   0.326  -0.587  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.348   1.046  -1.446  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.009  -0.675   0.132  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.428  -0.790  -0.231  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.806   0.417   0.564  1.00  0.00           C  
HETATM    7  S1  UNL     1      -0.506  -0.026   1.768  1.00  0.00           S  
HETATM    8  H1  UNL     1       2.358   1.222   0.571  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.795   0.901  -1.148  1.00  0.00           H  
HETATM   10  H3  UNL     1       2.725  -0.447   0.050  1.00  0.00           H  
HETATM   11  H4  UNL     1       0.482  -1.694   0.219  1.00  0.00           H  
HETATM   12  H5  UNL     1      -1.877  -1.709   0.227  1.00  0.00           H  
HETATM   13  H6  UNL     1      -1.683  -0.777  -1.309  1.00  0.00           H  
HETATM   14  H7  UNL     1      -1.625   1.352   0.026  1.00  0.00           H  
HETATM   15  H8  UNL     1      -2.839   0.365   0.975  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    3    4
CONECT    4    5    7   11
CONECT    5    6   12   13
CONECT    6    7   14   15
END
Download

SMILES for HMDB0040258 (xi-2-Acetylthietane)

CC(=O)C1CCS1
Download

INCHI for HMDB0040258 (xi-2-Acetylthietane)

InChI=1S/C5H8OS/c1-4(6)5-2-3-7-5/h5H,2-3H2,1H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC5H8OS
Average Molecular Weight116.181
Monoisotopic Molecular Weight116.029585568
IUPAC Name1-(thietan-2-yl)ethan-1-one
Traditional Name1-(thietan-2-yl)ethanone
CAS Registry NumberNot Available
SMILES
CC(=O)C1CCS1
InChI Identifier
InChI=1S/C5H8OS/c1-4(6)5-2-3-7-5/h5H,2-3H2,1H3
InChI KeyLHLNSXFHEGETML-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thietanes. These are heterocyclic compounds containing a saturated four-member ring with three carbon atoms and one sulfur atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThietanes
Sub ClassNot Available
Direct ParentThietanes
Alternative Parents
Substituents
  • Thietane
  • Ketone
  • Dialkylthioether
  • Thioether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
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 Solubility12.9 g/LALOGPS
logP0.63ALOGPS
logP0.72ChemAxon
logS-0.96ALOGPS
pKa (Strongest Acidic)18.66ChemAxon
pKa (Strongest Basic)-7.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity31.37 m³·mol⁻¹ChemAxon
Polarizability12.19 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+122.60331661259
DarkChem[M-H]-116.76731661259
DeepCCS[M+H]+124.75830932474
DeepCCS[M-H]-122.69330932474
DeepCCS[M-2H]-158.20430932474
DeepCCS[M+Na]+132.84930932474
AllCCS[M+H]+122.532859911
AllCCS[M+H-H2O]+117.832859911
AllCCS[M+NH4]+126.932859911
AllCCS[M+Na]+128.232859911
AllCCS[M-H]-128.332859911
AllCCS[M+Na-2H]-131.432859911
AllCCS[M+HCOO]-134.832859911

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, 2022.3.17 minutes32390414
Predicted by Siyang on May 30, 202210.5957 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.56 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid51.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1429.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid392.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid136.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid259.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid81.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid349.8 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 Acid476.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)111.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid833.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid294.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid979.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid296.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid290.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate495.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA359.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water115.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
xi-2-AcetylthietaneCC(=O)C1CCS11559.8Standard polar33892256
xi-2-AcetylthietaneCC(=O)C1CCS1954.7Standard non polar33892256
xi-2-AcetylthietaneCC(=O)C1CCS11025.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
xi-2-Acetylthietane,1TMS,isomer #1CC(O[Si](C)(C)C)=C1CCS11186.1Semi standard non polar33892256
xi-2-Acetylthietane,1TMS,isomer #1CC(O[Si](C)(C)C)=C1CCS11130.8Standard non polar33892256
xi-2-Acetylthietane,1TMS,isomer #2C=C(O[Si](C)(C)C)C1CCS11112.4Semi standard non polar33892256
xi-2-Acetylthietane,1TMS,isomer #2C=C(O[Si](C)(C)C)C1CCS11119.0Standard non polar33892256
xi-2-Acetylthietane,1TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)=C1CCS11400.2Semi standard non polar33892256
xi-2-Acetylthietane,1TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)=C1CCS11358.4Standard non polar33892256
xi-2-Acetylthietane,1TBDMS,isomer #2C=C(O[Si](C)(C)C(C)(C)C)C1CCS11328.1Semi standard non polar33892256
xi-2-Acetylthietane,1TBDMS,isomer #2C=C(O[Si](C)(C)C(C)(C)C)C1CCS11327.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - xi-2-Acetylthietane GC-MS (Non-derivatized) - 70eV, Positivesplash10-00bc-9000000000-773bdc45e3765d6bad222017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - xi-2-Acetylthietane 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 - xi-2-Acetylthietane 10V, Positive-QTOFsplash10-014j-8900000000-3ce1b8144c52912ba66a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2-Acetylthietane 20V, Positive-QTOFsplash10-014i-4900000000-b02f1228efd7e85f90be2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2-Acetylthietane 40V, Positive-QTOFsplash10-00di-9000000000-be2e0c6b7b2c83afefe82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2-Acetylthietane 10V, Negative-QTOFsplash10-014i-5900000000-71bfa411b41df1fcb4172017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2-Acetylthietane 20V, Negative-QTOFsplash10-014i-9300000000-74e4ff0f58c75d6690832017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2-Acetylthietane 40V, Negative-QTOFsplash10-000i-9000000000-80de3e88c1073face5922017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2-Acetylthietane 10V, Positive-QTOFsplash10-014i-6900000000-41e29b8fad26f3c7f6e72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2-Acetylthietane 20V, Positive-QTOFsplash10-006x-9000000000-ac36baae7b942786d2882021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2-Acetylthietane 40V, Positive-QTOFsplash10-0007-9000000000-9fb291fe32750b5f2be72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2-Acetylthietane 10V, Negative-QTOFsplash10-014i-3900000000-f28a5b007f68f7b0bf382021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2-Acetylthietane 20V, Negative-QTOFsplash10-06e9-9300000000-f5af6b437639cafdb3e82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2-Acetylthietane 40V, Negative-QTOFsplash10-001i-9000000000-723af8be4500d4cde8a52021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H 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+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB019975
KNApSAcK IDNot Available
Chemspider ID458723
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound526187
PDB IDNot Available
ChEBI IDNot Available
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .