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Showing metabocard for Isopropyl formate (HMDB0040579)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:08:28 UTC
Update Date2023-02-21 17:28:21 UTC
HMDB IDHMDB0040579
Secondary Accession Numbers
  • HMDB40579
Metabolite Identification
Common NameIsopropyl formate
DescriptionIsopropyl 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). Isopropyl formate is a cocoa, ethereal, and solvent tasting compound. Isopropyl formate has been detected, but not quantified in, several different foods, such as robusta coffees (Coffea canephora), common mushrooms (Agaricus bisporus), arabica coffees (Coffea arabica), alcoholic beverages, and coffee and coffee products. This could make isopropyl formate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isopropyl formate.
Structure
Data?1677000501
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040579 (Isopropyl formate)


  Mrv0541 05061311572D          

  6  5  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040579 (Isopropyl formate)

HMDB0040579
     RDKit          3D
Isopropyl formate
 14 13  0  0  0  0  0  0  0  0999 V2000
   -0.8365    1.2369    0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1081   -0.0536    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0484   -1.1191   -0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8779    0.2285   -0.7767 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2276   -0.0191   -0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929   -0.5072    0.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5879    2.0359   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328    1.0302    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771    1.5493    1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3653   -0.4773    1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390   -1.6465   -1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815   -0.6159   -0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581   -1.8239    0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0056    0.1819   -1.2649 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  2  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  3 13  1  0
  5 14  1  0
M  END
Download

3D SDF for HMDB0040579 (Isopropyl formate)


  Mrv0541 05061311572D          

  6  5  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040579

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)OC=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2/c1-4(2)6-3-5/h3-4H,1-2H3

> <INCHI_KEY>
RMOUBSOVHSONPZ-UHFFFAOYSA-N

> <FORMULA>
C4H8O2

> <MOLECULAR_WEIGHT>
88.1051

> <EXACT_MASS>
88.0524295

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.132782810653442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-2-yl formate

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.6472326130000001

> <ALOGPS_LOGS>
0.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.823978890341609

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
22.089700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl formate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040579 (Isopropyl formate)

HMDB0040579
     RDKit          3D
Isopropyl formate
 14 13  0  0  0  0  0  0  0  0999 V2000
   -0.8365    1.2369    0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1081   -0.0536    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0484   -1.1191   -0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8779    0.2285   -0.7767 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2276   -0.0191   -0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929   -0.5072    0.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5879    2.0359   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328    1.0302    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771    1.5493    1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3653   -0.4773    1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390   -1.6465   -1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815   -0.6159   -0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581   -1.8239    0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0056    0.1819   -1.2649 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  2  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  3 13  1  0
  5 14  1  0
M  END
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PDB for HMDB0040579 (Isopropyl 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       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   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       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.310   1.334   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    4                                                            
CONECT    3    5    6                                                       
CONECT    4    1    2    6                                                  
CONECT    5    3                                                            
CONECT    6    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0040579 (Isopropyl formate)

COMPND    HMDB0040579
HETATM    1  C1  UNL     1      -0.837   1.237   0.485  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.108  -0.054   0.212  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.048  -1.119  -0.308  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.878   0.228  -0.777  1.00  0.00           O  
HETATM    5  C4  UNL     1       2.228  -0.019  -0.539  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.493  -0.507   0.611  1.00  0.00           O  
HETATM    7  H1  UNL     1      -0.588   2.036  -0.232  1.00  0.00           H  
HETATM    8  H2  UNL     1      -1.933   1.030   0.432  1.00  0.00           H  
HETATM    9  H3  UNL     1      -0.577   1.549   1.509  1.00  0.00           H  
HETATM   10  H4  UNL     1       0.365  -0.477   1.140  1.00  0.00           H  
HETATM   11  H5  UNL     1      -0.539  -1.646  -1.137  1.00  0.00           H  
HETATM   12  H6  UNL     1      -1.981  -0.616  -0.638  1.00  0.00           H  
HETATM   13  H7  UNL     1      -1.358  -1.824   0.506  1.00  0.00           H  
HETATM   14  H8  UNL     1       3.006   0.182  -1.265  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3    4   10
CONECT    3   11   12   13
CONECT    4    5
CONECT    5    6    6   14
END
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SMILES for HMDB0040579 (Isopropyl formate)

CC(C)OC=O
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INCHI for HMDB0040579 (Isopropyl formate)

InChI=1S/C4H8O2/c1-4(2)6-3-5/h3-4H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Isopropyl formic acidGenerator
1-Methylethyl formateHMDB
FEMA 2944HMDB
Formic acid 1-methylethyl esterHMDB
Formic acid isopropyl esterHMDB, MeSH
Formic acid, 1-methylethyl esterHMDB
Formic acid, 2-propyl esterHMDB
Formic acid, isopropyl esterHMDB
HCOOCH(CH3)2HMDB
Isopropyl methanoateHMDB
Methylethyl formateHMDB
Propan-2-yl formic acidGenerator
Isopropyl formateMeSH
Chemical FormulaC4H8O2
Average Molecular Weight88.1051
Monoisotopic Molecular Weight88.0524295
IUPAC Namepropan-2-yl formate
Traditional Nameisopropyl formate
CAS Registry Number625-55-8
SMILES
CC(C)OC=O
InChI Identifier
InChI=1S/C4H8O2/c1-4(2)6-3-5/h3-4H,1-2H3
InChI KeyRMOUBSOVHSONPZ-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
Role
Biological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-80 °CNot Available
Boiling Point67.00 to 70.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility20.7 mg/mL at 25 °CNot Available
LogP0.730 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility108 g/LALOGPS
logP0.84ALOGPS
logP0.65ChemAxon
logS0.09ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity22.09 m³·mol⁻¹ChemAxon
Polarizability9.13 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]+116.47931661259
DarkChem[M-H]-110.62731661259
DeepCCS[M+H]+125.92530932474
DeepCCS[M-H]-123.9830932474
DeepCCS[M-2H]-159.82630932474
DeepCCS[M+Na]+134.27930932474
AllCCS[M+H]+124.132859911
AllCCS[M+H-H2O]+119.732859911
AllCCS[M+NH4]+128.232859911
AllCCS[M+Na]+129.332859911
AllCCS[M-H]-127.732859911
AllCCS[M+Na-2H]-132.432859911
AllCCS[M+HCOO]-137.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Isopropyl formateCC(C)OC=O842.4Standard polar33892256
Isopropyl formateCC(C)OC=O564.1Standard non polar33892256
Isopropyl formateCC(C)OC=O618.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Isopropyl formate EI-B (Non-derivatized)splash10-0007-9000000000-0968ec9561e5c96369e02017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl formate EI-B (Non-derivatized)splash10-0007-9000000000-f684de40bfbe24a368ed2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl formate EI-B (Non-derivatized)splash10-0007-9000000000-0968ec9561e5c96369e02018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl formate EI-B (Non-derivatized)splash10-0007-9000000000-f684de40bfbe24a368ed2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isopropyl formate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-fdd8d5ee0e0d7c175f8e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isopropyl formate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isopropyl 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 - Isopropyl formate 10V, Positive-QTOFsplash10-000i-9000000000-95d6612fe87c2d93f6d92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl formate 20V, Positive-QTOFsplash10-0002-9000000000-4d2a2d7c5930ca5fa2d12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl formate 40V, Positive-QTOFsplash10-0007-9000000000-898ba70e57094d7f03852016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl formate 10V, Negative-QTOFsplash10-000i-9000000000-0b7de0111ed7fa8da8002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl formate 20V, Negative-QTOFsplash10-000i-9000000000-e2e5df98f65e33e7dee42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl formate 40V, Negative-QTOFsplash10-052f-9000000000-3bc394acbbb54866d6a32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl formate 10V, Negative-QTOFsplash10-000i-9000000000-068fa56ebd1b21d7eed62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl formate 20V, Negative-QTOFsplash10-0006-9000000000-d948d5d95ae14e701f572021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl formate 40V, Negative-QTOFsplash10-0a4l-9000000000-7dd9b6d60c5beb01f5062021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl formate 10V, Positive-QTOFsplash10-0006-9000000000-467bcc694d7e36fca6412021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl formate 20V, Positive-QTOFsplash10-0006-9000000000-cc1d447c8fe659f1e4232021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl formate 40V, Positive-QTOFsplash10-0006-9000000000-35c45eae6183d1fbbd592021-09-23Wishart 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 IDFDB020361
KNApSAcK IDNot Available
Chemspider ID11755
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12257
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1020301
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.. .