precursor

Showing entry for 5-Hydroxymethylfurfural

Identification

PhytoHub ID
PHUB001893
Name
5-Hydroxymethylfurfural
Systematic Name
Not Available
Synonyms
  • 5-(Hydroxymethyl)-2-furaldehyde
  • 5-(Hydroxymethyl)-2-furancarbonal
  • 5-(Hydroxymethyl)-2-furancarboxaldehyde
  • 5-(Hydroxymethyl)furfural.
  • 5-(Hydroxymethyl)furfuraldehyde.
  • 5-HMF
  • 5-Hydroxymethyl-2-formylfuran
CAS Number
67-47-0
Average Mass
126.111
Monoisotopic Mass
126.031694053
Chemical Formula
C6H6O3
IUPAC Name
5-(hydroxymethyl)furan-2-carbaldehyde
InChI Key
NOEGNKMFWQHSLB-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2
SMILES
OCC1=CC=C(O1)C=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.11e+01 g/l
LogS (ALOGPS)
-0.61
LogP (ALOGPS)
-0.17
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
50.44
Refractivity
31.7263
Polarizability
12.03268790457056
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.080950200023614
pKa (strongest acidic)
13.64573265856331
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Miscellaneous phytochemicals
Class
Miscellaneous phytochemicals
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Organooxygen compounds
Super-class
Organic oxygen compounds
Sub-class
Carbonyl compounds
Direct Parent Name
Aryl-aldehydes
Alternative Parent Names
["Aromatic alcohols", "Furans", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds", "Primary alcohols"]
External Descriptor Annotations
["a small molecule", "arenecarbaldehyde", "furans", "primary alcohol"]
Substituent Names
["Alcohol", "Aromatic alcohol", "Aromatic heteromonocyclic compound", "Aryl-aldehyde", "Furan", "Heteroaromatic compound", "Hydrocarbon derivative", "Organic oxide", "Organoheterocyclic compound", "Oxacycle", "Primary alcohol"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-6b27c3d0a2ec4abec52e2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-3900000000-4ef239d47c3d3992b4af2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-067j-9000000000-2259b6c5c081ef7725bd2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1900000000-80053e3f153f1ca1e6c52016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-7900000000-b67b3219c20de14d17a32016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fsl-9000000000-a86f43e2cace7a5010e12016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0560-9500000000-41ffb9b32a62772069852021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fsl-9000000000-17e3e9e5444bbcb9c7022021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-9000000000-e52f98c8816358d341c62021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00mk-9500000000-2fb80b87b6c1c7cf5d8f2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-016r-9300000000-9c6b6541635220937bb42021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-baf5bf6b59914119abae2021-09-22View Spectrum

Food Sources

NameGroup
European plumFruit, Drupes PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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