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5-Hydroxymethylfurfural

PubChem CID: 237332

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Compound Synonyms 5-HYDROXYMETHYLFURFURAL, 67-47-0, 5-Hydroxymethyl-2-furaldehyde, 5-(hydroxymethyl)furan-2-carbaldehyde, 5-(Hydroxymethyl)furfural, 5-(Hydroxymethyl)-2-furaldehyde, Hydroxymethylfurfural, 5-(Hydroxymethyl)-2-furfural, 5-Oxymethylfurfurole, Hydroxymethylfurfurole, 5-Hydroxymethylfuraldehyde, 5-(Hydroxymethyl)-2-furancarbonal, 5-Hydroxymethylfuran-2-aldehyde, Hydroxymethylfurfuraldehyde, 5-Hydroxymethyl-2-formylfuran, Hydroxymethylfurfuralaldehyde, 2-Hydroxymethyl-5-furfural, 5-Hydroxymethyl-2-furfural, 2-Furancarboxaldehyde, 5-(hydroxymethyl)-, 5-(Hydroxymethyl)-2-furfuraldehyde, 5-Hydroxymethylfurfuraldehyde, 5-(Hydroxymethyl)-2-furancarboxaldehyde, 5-(Hyddroxymethyl)furfurole, Aes-103, 5-hydroxymethyl furfural, NSC-40738, 5-HMF, HMF, 2-Furaldehyde, 5-(hydroxymethyl)-, 5-Hydroxymethyl-2-furancarboxaldehyde, 5-HYDROXYMETHYL-FURFURAL, 5-Hydroxymethyl-2-furfuraldehyde, CHEBI:412516, 5-(Hydroxymethyl)furan-2-aldehyde, 5-Hydroxymethyl-2-furancarbaldehyde, MFCD00003234, NSC 40738, CCRIS 3160, 5-(Hydroxymethyl)furfurole, Aes 103, EINECS 200-654-9, BRN 0110889, 70ETD81LF0, DTXSID3030428, 5hydroxymethyl_furfural, HSDB 7982, DTXCID1010428, 5-(Hydroxymethyl)-2-formylfuran, HYDROXYMETHYLFURFURAL, 5-, 5-18-01-00130 (Beilstein Handbook Reference), 5-Hydroxymethyl-furan-2-carbaldehyde, 5-(HYDROXYMETHYL)-2-FURALDEHYDE [MI], CAS-67-47-0, 5-HMF cpd, 5-HM-2-F cpd, UNII-70ETD81LF0, 5-methylolfurfural, 5Oxymethylfurfurole, 5hydroxymethylfurfural, 5-(Hydroxymethyl)furan-2-carboxaldehyde, 2Hydroxymethyl5furfural, 5-Hydrxoymethylfurfural, 5-formylfurfuryl alcohol, 5Hydroxymethylfuraldehyde, 5(Hydroxymethyl)furfural, 5HMF, 5(Hydroxymethyl)furfurole, 5-hydroxy methyl furfural, 5Hydroxymethyl2formylfuran, 5(Hydroxymethyl)2furfural, Epitope ID:136033, 5-Hydroxymethyl furaldehyde, 5Hydroxymethylfuran2aldehyde, 5Hydroxymethyl2furfuraldehyde, CBiol_000485, SCHEMBL19176, MLS002454379, 2-formyl-5-hydroxymethylfuran, 5(Hydroxymethyl)2furancarbonal, 5(Hydroxymethyl)2furfuraldehyde, CHEMBL185885, QSPL 022, 2Furaldehyde, 5(hydroxymethyl), GTPL10939, HY-Y0051R, 5-Hydroxymethylfurfural (Standard), 5-hydroxymethylfuran-2-carbaldehyde, BCP31207, CS-D1116, HY-Y0051, NSC40738, 5(Hydroxymethyl)2furancarboxaldehyde, Tox21_201892, Tox21_303551, BBL100102, BDBM50487911, GEO-01528, ICCB3_000133, s3772, STL451297, 5-Hydroxymethyl-2-furaldehyde, 99%, 5-(hydroxymethyl)-2-furfural (HMF), AKOS005166879, 2Furancarboxaldehyde, 5(hydroxymethyl), AC-1262, CCG-266098, DB12298, FH10853, GS-3074, 5-(hydroxymethyl)-furan-2-carbaldehyde, NCGC00091513-01, NCGC00091513-02, NCGC00257266-01, NCGC00259441-01, 5-(hydroxymethyl)-2-furan-carboxaldehyde, 5-(Hydroxymethyl)furfural, >=99%, FG, SMR000393981, SY010869, 5-(hydroxy methyl) 2-furan-carboxaldehyde, DB-007058, H0269, NS00014938, EN300-82764, 5-(Hydroxymethyl)furfural, analytical standard, Q414606, 5-Hydroxymethyl-2-furaldehyde (stabilized with Water), 5-Hydroxymethylfurfural, 5-Hydroxymethyl-2-furaldehyde, 801 - Honey essential composition and quality factors, BRD-K86799112-001-02-0, BRD-K86799112-001-03-8, 5-hydroxymethylfurfural, 5-(hydroxymethyl)-2-furaldehyde, F2191-0155, Z1238542812, InChI=1/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H, FC-801-QC sample 801 - Essential composition and quality factors - Honey, GLUCOSAMINE SULFATE POTASSIUM CHLORIDE IMPURITY E [ EP IMPURITY], 200-654-9
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 50.4
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCC1
Np Classifier Class Furans
Deep Smiles OCcccco5)C=O
Heavy Atom Count 9.0
Classyfire Class Organooxygen compounds
Description 5-Hydroxymethyl-2-furancarboxaldehyde or simply HMF is obtainable from various carbohydrates. It is found in garden tomatoes, garden onion, and tobacco oil. Constituent of numerous plant spp.. Used as an index of heat treatment and deterioration in food such as tomato paste, honey and fruit juices. Also an indicator of adulteration with acid-converted invert sugars. 5-Hydroxymethylfurfural is a biomarker for the consumption of beer.
Scaffold Graph Node Level C1CCOC1
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 102.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P16473, P00352, P04150, P51449, P07943, n.a., P0DTD1
Iupac Name 5-(hydroxymethyl)furan-2-carbaldehyde
Prediction Hob 1.0
Class Carbonyl compounds
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Target Id NPT210, NPT94
Xlogp -0.6
Superclass Organooxygen compounds
Subclass Aldehydes
Gsk 4 400 Rule True
Molecular Formula C6H6O3
Scaffold Graph Node Bond Level c1ccoc1
Prediction Swissadme 0.0
Inchi Key NOEGNKMFWQHSLB-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.1666666666666666
Logs -4.107
Rotatable Bond Count 2.0
State Solid
Logd 1.136
Synonyms 2-Formyl-5-hydroxymethylfuran, 2-Furaldehyde, 5-(hydroxymethyl)-, 2-Furancarboxaldehyde, 5-(hydroxymethyl)-, 2-Hydroxymethyl-5-furfural, 5-(Hyddroxymethyl)Furfurole, 5-(Hydroxymethyl)-2-formylfuran, 5-(Hydroxymethyl)-2-furaldehyde, 5-(Hydroxymethyl)-2-furancarbonal, 5-(Hydroxymethyl)-2-furancarboxaldehyde, 5-(Hydroxymethyl)-2-furfural, 5-(hydroxymethyl)-2-furfural (HMF), 5-(Hydroxymethyl)-2-furfuraldehyde, 5-(Hydroxymethyl)furan-2-aldehyde, 5-(Hydroxymethyl)furfural, 5-(Hydroxymethyl)furfurole, 5-HMF, 5-Hydroxymethyl furaldehyde, 5-Hydroxymethyl-2-formylfuran, 5-HYDROXYMETHYL-2-FURALDEHYDE, 5-Hydroxymethyl-2-furancarbaldehyde, 5-Hydroxymethyl-2-furfural, 5-hydroxymethyl-furfural, 5-Hydroxymethylfuraldehyde, 5-Hydroxymethylfuran-2-aldehyde, 5-Hydroxymethylfurfural, 5-Hydroxymethylfurfuraldehyde, 5-Hydrxoymethylfurfural, 5-methylolfurfural, 5-Oxymethylfurfurole, HMF, Hydroxymethylfurfural, Hydroxymethylfurfuralaldehyde, Hydroxymethylfurfuraldehyde, Hydroxymethylfurfurole, 5-Hydroxymethyl-2-furaldehyde, 5-(Hyddroxymethyl)furfurole, 5-(Hydroxymethyl)-2-furfural (HMF), 5-Hydroxymethyl-furfural, 5-Methylolfurfural, 5-HM-2-F CPD, 5-HMF CPD, Aes-103, 5-Hydroxymethyl furfural, 5-(Hydroxymethyl)furancarboxaldehyde, 5-Hydroxymethylfurfurol, Hydroxymethylfuraldehyde, 5-(hydroxymethyl)furfural, 5-hydroxymethyl furfural, 5-hydroxymethyl-2-furfural, 5-hydroxymethyl-2-furfuraldehyde, 5-hydroxymethylfurfural
Substituent Name Aryl-aldehyde, Heteroaromatic compound, Furan, Oxacycle, Organoheterocyclic compound, Hydrocarbon derivative, Aromatic alcohol, Primary alcohol, Alcohol, Aromatic heteromonocyclic compound
Esol Class Very soluble
Functional Groups CO, cC=O, coc
Compound Name 5-Hydroxymethylfurfural
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 126.032
Formal Charge 0.0
Monoisotopic Mass 126.032
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 126.11
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteromonocyclic compounds
Lipinski Rule Of 5 True
Esol -0.535599311111111
Inchi InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2
Smiles C1=C(OC(=C1)C=O)CO
Nring 5.0
Np Classifier Biosynthetic Pathway Polyketides
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Aryl-aldehydes
Np Classifier Superclass Cyclic polyketides