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Showing metabocard for Kahweofuran (HMDB0032922)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:41 UTC
Update Date2023-02-21 17:22:47 UTC
HMDB IDHMDB0032922
Secondary Accession Numbers
  • HMDB32922
Metabolite Identification
Common NameKahweofuran
DescriptionKahweofuran belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. Kahweofuran has been detected, but not quantified in, a few different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make kahweofuran a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Kahweofuran.
Structure
Data?1677000167
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032922 (Kahweofuran)


  Mrv0541 05061306482D          

  9 10  0  0  0  0            999 V2000
    3.0937   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032922 (Kahweofuran)

HMDB0032922
     RDKit          3D
Kahweofuran
 17 18  0  0  0  0  0  0  0  0999 V2000
    2.7820   -0.5200   -0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357   -0.0734    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828    0.3778    1.4113 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483    0.7000    1.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5566    0.4444    0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3002   -0.0462   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826   -0.4024   -1.8278 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2757   -0.5184   -0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9569    0.5646    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287   -1.3085    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6258   -0.9605   -1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155    0.3240   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0544    1.0908    2.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1092   -0.2653   -1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3333   -1.4692   -0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1303    1.5394   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6199    0.5230    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6  2  2  0
  9  5  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  8 14  1  0
  8 15  1  0
  9 16  1  0
  9 17  1  0
M  END
Download

3D SDF for HMDB0032922 (Kahweofuran)


  Mrv0541 05061306482D          

  9 10  0  0  0  0            999 V2000
    3.0937   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032922

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C2SCCC2=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8OS/c1-5-7-6(4-8-5)2-3-9-7/h4H,2-3H2,1H3

> <INCHI_KEY>
WQOKVCDOEDFSAJ-UHFFFAOYSA-N

> <FORMULA>
C7H8OS

> <MOLECULAR_WEIGHT>
140.203

> <EXACT_MASS>
140.029585568

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
14.838579469733663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methyl-2H,3H-thieno[2,3-c]furan

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
1.8773803396666664

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9326469756438076

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
39.8388

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methyl-2H,3H-thieno[2,3-c]furan

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032922 (Kahweofuran)

HMDB0032922
     RDKit          3D
Kahweofuran
 17 18  0  0  0  0  0  0  0  0999 V2000
    2.7820   -0.5200   -0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357   -0.0734    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828    0.3778    1.4113 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483    0.7000    1.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5566    0.4444    0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3002   -0.0462   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826   -0.4024   -1.8278 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2757   -0.5184   -0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9569    0.5646    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287   -1.3085    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6258   -0.9605   -1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155    0.3240   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0544    1.0908    2.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1092   -0.2653   -1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3333   -1.4692   -0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1303    1.5394   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6199    0.5230    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6  2  2  0
  9  5  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  8 14  1  0
  8 15  1  0
  9 16  1  0
  9 17  1  0
M  END
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PDB for HMDB0032922 (Kahweofuran)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.775  -3.186   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.299   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.299  -1.722   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.835   0.294   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.835  -1.246   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.204  -0.476   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0       2.370  -1.722   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    3    6                                                       
CONECT    3    2    9                                                       
CONECT    4    6    8                                                       
CONECT    5    1    7    8                                                  
CONECT    6    2    4    7                                                  
CONECT    7    5    6    9                                                  
CONECT    8    4    5                                                       
CONECT    9    3    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   20    0
END
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3D PDB for HMDB0032922 (Kahweofuran)

COMPND    HMDB0032922
HETATM    1  C1  UNL     1       2.782  -0.520  -0.476  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.536  -0.073   0.159  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.483   0.378   1.411  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.248   0.700   1.697  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.557   0.444   0.561  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.300  -0.046  -0.391  1.00  0.00           C  
HETATM    7  S1  UNL     1      -0.683  -0.402  -1.828  1.00  0.00           S  
HETATM    8  C6  UNL     1      -2.276  -0.518  -0.874  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.957   0.565   0.126  1.00  0.00           C  
HETATM   10  H1  UNL     1       3.229  -1.308   0.191  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.626  -0.960  -1.462  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.515   0.324  -0.486  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.054   1.091   2.653  1.00  0.00           H  
HETATM   14  H5  UNL     1      -3.109  -0.265  -1.520  1.00  0.00           H  
HETATM   15  H6  UNL     1      -2.333  -1.469  -0.347  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.130   1.539  -0.430  1.00  0.00           H  
HETATM   17  H8  UNL     1      -2.620   0.523   1.015  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    6    6
CONECT    3    4
CONECT    4    5    5   13
CONECT    5    6    9
CONECT    6    7
CONECT    7    8
CONECT    8    9   14   15
CONECT    9   16   17
END
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SMILES for HMDB0032922 (Kahweofuran)

CC1=C2SCCC2=CO1
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INCHI for HMDB0032922 (Kahweofuran)

InChI=1S/C7H8OS/c1-5-7-6(4-8-5)2-3-9-7/h4H,2-3H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,3-dihydro-6-Methyl-thieno[2,3C]furanHMDB
4-Methyl-3-oxa-6-thiabicyclo[3.3.0]octa-1,4-dieneHMDB
bicyclo[3.3.0]-3-Oxa-8-thia-1,4-octadiene, 2-methylHMDB
thieno[2,3-c]Furan, 2,3-dihydro-6-methylHMDB
Chemical FormulaC7H8OS
Average Molecular Weight140.203
Monoisotopic Molecular Weight140.029585568
IUPAC Name6-methyl-2H,3H-thieno[2,3-c]furan
Traditional Name6-methyl-2H,3H-thieno[2,3-c]furan
CAS Registry Number26693-24-3
SMILES
CC1=C2SCCC2=CO1
InChI Identifier
InChI=1S/C7H8OS/c1-5-7-6(4-8-5)2-3-9-7/h4H,2-3H2,1H3
InChI KeyWQOKVCDOEDFSAJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassAryl thioethers
Direct ParentAryl thioethers
Alternative Parents
Substituents
  • Aryl thioether
  • Alkylarylthioether
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point193.00 to 194.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility280.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.402 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.29 g/LALOGPS
logP2.3ALOGPS
logP1.88ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity39.84 m³·mol⁻¹ChemAxon
Polarizability14.84 ųChemAxon
Number of Rings2ChemAxon
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]+126.9431661259
DarkChem[M-H]-122.3731661259
DeepCCS[M+H]+129.83830932474
DeepCCS[M-H]-127.76730932474
DeepCCS[M-2H]-163.56330932474
DeepCCS[M+Na]+138.2830932474
AllCCS[M+H]+124.532859911
AllCCS[M+H-H2O]+119.632859911
AllCCS[M+NH4]+129.032859911
AllCCS[M+Na]+130.332859911
AllCCS[M-H]-125.932859911
AllCCS[M+Na-2H]-127.432859911
AllCCS[M+HCOO]-129.232859911

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, 2022.4.53 minutes32390414
Predicted by Siyang on May 30, 202214.2601 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.53 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1487.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid545.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid207.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid359.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid185.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid458.5 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 Acid676.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)341.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1131.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid411.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1272.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid401.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid432.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate587.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA540.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water63.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
KahweofuranCC1=C2SCCC2=CO11722.0Standard polar33892256
KahweofuranCC1=C2SCCC2=CO11084.3Standard non polar33892256
KahweofuranCC1=C2SCCC2=CO11184.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Kahweofuran GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-1900000000-d5bd0a8d60d37d1294d12017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kahweofuran 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 - Kahweofuran 10V, Positive-QTOFsplash10-0006-0900000000-385e46a1a80728df38d62015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kahweofuran 20V, Positive-QTOFsplash10-0006-1900000000-aabf0e7c18a0de465d682015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kahweofuran 40V, Positive-QTOFsplash10-05p6-8900000000-ca7312536dc449f42b242015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kahweofuran 10V, Negative-QTOFsplash10-000i-0900000000-4e30ba0002705b5e33022015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kahweofuran 20V, Negative-QTOFsplash10-03dr-1900000000-cc1773f6ec0bd52a5d0d2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kahweofuran 40V, Negative-QTOFsplash10-03di-8900000000-f1e4e1b27e5565cadc572015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kahweofuran 10V, Positive-QTOFsplash10-0006-1900000000-1b5261dc8d175216ba132021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kahweofuran 20V, Positive-QTOFsplash10-0007-7900000000-75ca8bc19396dda366cd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kahweofuran 40V, Positive-QTOFsplash10-00kk-9000000000-07609df29cc739bd0c502021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kahweofuran 10V, Negative-QTOFsplash10-0a4i-3900000000-9a421e3ca3f8bbcc23672021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kahweofuran 20V, Negative-QTOFsplash10-0bt9-2900000000-6cb0861c3bca62f1ce8c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kahweofuran 40V, Negative-QTOFsplash10-001i-9000000000-65e15436f75e034dde412021-09-23Wishart 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 IDFDB010905
KNApSAcK IDNot Available
Chemspider ID459331
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound526931
PDB IDNot Available
ChEBI ID173587
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1120041
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.. .