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Showing metabocard for 2-Methylpropyl formate (HMDB0031247)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:51 UTC
Update Date2023-02-21 17:20:11 UTC
HMDB IDHMDB0031247
Secondary Accession Numbers
  • HMDB31247
Metabolite Identification
Common Name2-Methylpropyl formate
Description2-Methylpropyl formate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). 2-Methylpropyl formate is a sweet, chemical, and ether tasting compound. 2-Methylpropyl formate has been detected, but not quantified in, a few different foods, such as alcoholic beverages, apples (Malus pumila), and pineapples (Ananas comosus). This could make 2-methylpropyl formate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Methylpropyl formate.
Structure
Data?1677000011
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031247 (2-Methylpropyl formate)


  Mrv0541 05061305502D          

  7  6  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031247 (2-Methylpropyl formate)

HMDB0031247
     RDKit          3D
2-Methylpropyl formate
 17 16  0  0  0  0  0  0  0  0999 V2000
   -1.0846    0.6320    0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674    0.1863   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3705   -0.2172   -1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5325   -0.9788   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351   -0.6876    0.9340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910    0.3010    0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    0.9996   -0.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716   -0.1914    1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7445    1.4831    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545    1.0559    1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1954    1.0433   -0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3704   -1.3368   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3756    0.0856   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0847    0.1992   -2.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -1.8536    0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085   -1.2244   -1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475    0.5037    1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  6 17  1  0
M  END
Download

3D SDF for HMDB0031247 (2-Methylpropyl formate)


  Mrv0541 05061305502D          

  7  6  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031247

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)COC=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O2/c1-5(2)3-7-4-6/h4-5H,3H2,1-2H3

> <INCHI_KEY>
AVMSWPWPYJVYKY-UHFFFAOYSA-N

> <FORMULA>
C5H10O2

> <MOLECULAR_WEIGHT>
102.1317

> <EXACT_MASS>
102.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.140003823350497

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpropyl formate

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
1.1181528096666669

> <ALOGPS_LOGS>
-0.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.817029101355337

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
26.666500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isobutyl formate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031247 (2-Methylpropyl formate)

HMDB0031247
     RDKit          3D
2-Methylpropyl formate
 17 16  0  0  0  0  0  0  0  0999 V2000
   -1.0846    0.6320    0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674    0.1863   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3705   -0.2172   -1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5325   -0.9788   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351   -0.6876    0.9340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910    0.3010    0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    0.9996   -0.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716   -0.1914    1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7445    1.4831    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545    1.0559    1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1954    1.0433   -0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3704   -1.3368   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3756    0.0856   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0847    0.1992   -2.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -1.8536    0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085   -1.2244   -1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475    0.5037    1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  6 17  1  0
M  END
Download

PDB for HMDB0031247 (2-Methylpropyl formate)

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      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.104   0.976   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.231  -0.564   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.564  -0.564   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    5                                                            
CONECT    3    5    7                                                       
CONECT    4    6    7                                                       
CONECT    5    1    2    3                                                  
CONECT    6    4                                                            
CONECT    7    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0031247 (2-Methylpropyl formate)

COMPND    HMDB0031247
HETATM    1  C1  UNL     1      -1.085   0.632   0.991  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.367   0.186  -0.268  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.370  -0.217  -1.325  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.533  -0.979  -0.022  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.535  -0.688   0.934  1.00  0.00           O  
HETATM    6  C5  UNL     1       2.491   0.301   0.803  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.479   1.000  -0.242  1.00  0.00           O  
HETATM    8  H1  UNL     1      -1.672  -0.191   1.449  1.00  0.00           H  
HETATM    9  H2  UNL     1      -1.745   1.483   0.681  1.00  0.00           H  
HETATM   10  H3  UNL     1      -0.355   1.056   1.698  1.00  0.00           H  
HETATM   11  H4  UNL     1       0.195   1.043  -0.660  1.00  0.00           H  
HETATM   12  H5  UNL     1      -1.370  -1.337  -1.474  1.00  0.00           H  
HETATM   13  H6  UNL     1      -2.376   0.086  -1.028  1.00  0.00           H  
HETATM   14  H7  UNL     1      -1.085   0.199  -2.313  1.00  0.00           H  
HETATM   15  H8  UNL     1      -0.065  -1.854   0.241  1.00  0.00           H  
HETATM   16  H9  UNL     1       1.009  -1.224  -1.015  1.00  0.00           H  
HETATM   17  H10 UNL     1       3.248   0.504   1.551  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    4   11
CONECT    3   12   13   14
CONECT    4    5   15   16
CONECT    5    6
CONECT    6    7    7   17
END
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SMILES for HMDB0031247 (2-Methylpropyl formate)

CC(C)COC=O
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INCHI for HMDB0031247 (2-Methylpropyl formate)

InChI=1S/C5H10O2/c1-5(2)3-7-4-6/h4-5H,3H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Methylpropyl formic acidGenerator
2-Methyl-1-propyl formateHMDB
2-Methylpropyl formate, 9ciHMDB
FEMA 2197HMDB
Formic acid, 2-methylpropyl esterHMDB
Formic acid, isobutyl esterHMDB
iso-Butyl formateHMDB
Isobutyl formateHMDB
Isobutyl formate, 8ciHMDB
Isobutyl methanoateHMDB
Isobutyl methanoteHMDB
Isobutylester kyseliny mravenciHMDB
Tetryl formateHMDB
Chemical FormulaC5H10O2
Average Molecular Weight102.1317
Monoisotopic Molecular Weight102.068079564
IUPAC Name2-methylpropyl formate
Traditional Nameisobutyl formate
CAS Registry Number542-55-2
SMILES
CC(C)COC=O
InChI Identifier
InChI=1S/C5H10O2/c1-5(2)3-7-4-6/h4-5H,3H2,1-2H3
InChI KeyAVMSWPWPYJVYKY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-95 °CNot Available
Boiling Point97.00 to 99.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility10.2 mg/mL at 25 °CNot Available
LogP1.240 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility24.8 g/LALOGPS
logP1.46ALOGPS
logP1.12ChemAxon
logS-0.61ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity26.67 m³·mol⁻¹ChemAxon
Polarizability11.14 ųChemAxon
Number of Rings0ChemAxon
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]+120.31131661259
DarkChem[M-H]-115.5131661259
DeepCCS[M+H]+125.63230932474
DeepCCS[M-H]-123.63530932474
DeepCCS[M-2H]-159.48130932474
DeepCCS[M+Na]+134.01730932474
AllCCS[M+H]+124.632859911
AllCCS[M+H-H2O]+120.332859911
AllCCS[M+NH4]+128.632859911
AllCCS[M+Na]+129.732859911
AllCCS[M-H]-127.532859911
AllCCS[M+Na-2H]-131.532859911
AllCCS[M+HCOO]-135.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methylpropyl formateCC(C)COC=O968.9Standard polar33892256
2-Methylpropyl formateCC(C)COC=O641.5Standard non polar33892256
2-Methylpropyl formateCC(C)COC=O724.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Methylpropyl formate EI-B (Non-derivatized)splash10-0006-9000000000-ff8a8eb246694d1e93662017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpropyl formate EI-B (Non-derivatized)splash10-052f-9000000000-20bd4fc945c5dd1330502017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpropyl formate EI-B (Non-derivatized)splash10-0006-9000000000-ff8a8eb246694d1e93662018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpropyl formate EI-B (Non-derivatized)splash10-052f-9000000000-20bd4fc945c5dd1330502018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylpropyl formate GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9000000000-c424237d53b37bf6286c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylpropyl formate 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 - 2-Methylpropyl formate 10V, Positive-QTOFsplash10-0zfr-9800000000-bee875b52879e0f16c432016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropyl formate 20V, Positive-QTOFsplash10-0a4i-9100000000-27f62a6293c1f00cb5f12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropyl formate 40V, Positive-QTOFsplash10-0a4i-9000000000-822a33af183060d4991e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropyl formate 10V, Negative-QTOFsplash10-0udi-2900000000-eef00b101ae7b19f39332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropyl formate 20V, Negative-QTOFsplash10-0udl-9700000000-0f9d07472d895025d4822016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropyl formate 40V, Negative-QTOFsplash10-0006-9000000000-db7fcc50fd95a6ce2eeb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropyl formate 10V, Positive-QTOFsplash10-0a4i-9000000000-11e471e5580008d9bb482021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropyl formate 20V, Positive-QTOFsplash10-0a4i-9000000000-84a370c5b5a319744cbd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropyl formate 40V, Positive-QTOFsplash10-0006-9000000000-cf4f9ac03767aa77cbbe2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropyl formate 10V, Negative-QTOFsplash10-0uk9-9700000000-5d2a6ccb99449c0cf3082021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropyl formate 20V, Negative-QTOFsplash10-0006-9000000000-d948d5d95ae14e701f572021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropyl formate 40V, Negative-QTOFsplash10-0ab9-9000000000-22c12d914aeb44a146232021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDFDB003276
KNApSAcK IDNot Available
Chemspider ID10492
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10957
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1015121
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.. .