5-Hydroxymethyl-2-furoic acid
PubChem CID: 80642
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 6338-41-6, 5-Hydroxymethyl-2-furancarboxylic acid, 5-(hydroxymethyl)furan-2-carboxylic acid, Sumiki's acid, 5-Hydroxymethyl-2-furoic acid, 5-Hydroxymethyl-furan-2-carboxylic acid, 5-(Hydroxymethyl)-2-furoic acid, 2-Furancarboxylic acid, 5-(hydroxymethyl)-, 5-hydroxymethylfuran-2-carboxylic acid, 2-Furoic acid, 5-(hydroxymethyl)-, 5-hydroxymethylfuroic acid, 5-Hydroxymethyl-2-furoate, 5-hydroxymethylfuranoic acid, MFCD03274472, DTXSID5033098, CHEBI:89118, JI63TD4992, NSC 40739, NSC-40739, 5-Hydroxymethyl-2-furancarboxylicacid, DTXCID3013098, HMFA compound, Sumikis' Acid, HMFCA, 5-hydroxymethylfuroate, 5-hydroxymethylfuranoate, BAS 00404252, Oprea1_060549, Oprea1_518608, SCHEMBL50822, 5-(hydroxymethyl)-2-Furoate, UNII-JI63TD4992, CHEMBL468037, 5-Hydroxymethyl-2-furanoic acid, 5-Hydroxymethyl-2-furancarboxylate, 5-hydroxymethylfurancarboxylic acid, HMS1681G08, ALBB-004523, BCP25291, NSC40739, 5-Hydroxymethyl-furan-2-carboxylate, Tox21_201082, BBL015780, GEO-03105, s6081, STK256640, AKOS000505137, 5-(hydroxymethyl)- 2-Furancarboxylate, CS-W005241, FH24420, HY-W005241, SB38045, 5-hydroxymethyl-2-furan-carboxylic acid, NCGC00091546-01, NCGC00091546-02, NCGC00091546-03, NCGC00260669-01, AC-22968, AS-18462, SY062854, 2-Furoic acid, 5-(hydroxymethyl)-(8CI), CAS-6338-41-6, DB-054467, H1750, NS00124295, EN300-91706, C20448, 2-Furancarboxylic acid, 5-(hydroxymethyl)-(9CI), 5-hydroxymethyl-2-furancarboxylic acid, AldrichCPR, Q27161297, Z385458092, Sumikis' acid, 5-(Hydroxymethyl)-2-furoic acid, NSC 40739, 675-513-1 |
|---|---|
| Topological Polar Surface Area | 70.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 10.0 |
| Description | Sumiki's acid is a naturally occurring human metabolite. (PMID: 949837) Sumiki's acid was first identified in the urine of a leukemic patient who was excreting an abnormal amount of its glycine derivative. (PMID: 5043270) Sumiki's acid was found to be excreted by normal subjects after a Phenylalanine loading, while heterozygotes for phenylketonuria don't excrete it (instead, they excrete 2-Hydroxybenzeneacetic acid). (PMID: 4708049) Patients receiving furan-containing sugar solutions i.v. convert 50% of the 5-hydroxymethyl-2-furfural into Sumiki's acid. (PMID: 4202014) [HMDB] |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 134.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P06239, Q72547, Q9NUW8, Q9R1A7, P51449 |
| Iupac Name | 5-(hydroxymethyl)furan-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Target Id | NPT50 |
| Xlogp | 0.0 |
| Molecular Formula | C6H6O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PCSKKIUURRTAEM-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -0.785 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 0.239 |
| Synonyms | 5-(hydroxymethyl)- 2-Furancarboxylate, 5-(hydroxymethyl)-2-Furoate, 5-(hydroxymethyl)-2-Furoic acid, 5-Hydroxymethyl-2-furancarboxylate, 5-Hydroxymethyl-2-furancarboxylic acid, 5-Hydroxymethyl-2-furoate, 5-Hydroxymethyl-2-furoic acid, 5-Hydroxymethyl-furan-2-carboxylate, 5-Hydroxymethyl-furan-2-carboxylic acid, 5-Hydroxymethylfuran-2-carboxylic acid, 5-hydroxymethylfuranoate, 5-hydroxymethylfuranoic acid, 5-hydroxymethylfuroate, 5-hydroxymethylfuroic acid |
| Compound Name | 5-Hydroxymethyl-2-furoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 142.027 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 142.027 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 142.11 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9590819999999999 |
| Inchi | InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9) |
| Smiles | C1=C(OC(=C1)C(=O)O)CO |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Homalomena Occulta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all