Basic information
- CAS
87-74-1- Standard SMILES
O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO- InChIKey
KWMLJOLKUYYJFJ-VFUOTHLCSA-N- Molecular formula
- C7H14O8
- Average molar mass
- 226.18 g/mol
- Monoisotopic mass
- 226.06886741
Overview
Glucoheptonic acid is a carbohydrate acid that is heptanoic acid substituted by hydroxy groups at C-2, C-3, C-4, C-5, C-6, and C-7. It has a role as a metabolite. It is a monocarboxylic acid and a carbohydrate acid. It is functionally related to a heptanoic acid.
Names & identifiers
- Preferred name
- D-glycero-D-gulo-heptonic acid
- IUPAC
- (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoic acid
- English name
- D-glycero-D-gulo-heptonic acid
- Molecular formula
- C7H14O8
- Molecular weight
- 226.18
Names & synonyms
Glucoheptonic acidGluceptatealpha-Glucoheptonic acidD-glycero-D-gulo-Heptonic acid87-74-1(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoic acidB1F50160Z2DTXSID3048077CHEBI:67270RefChem:663103DTXCID501031441201-769-7
Show more names
245-601-0Gluceptate [INN]UNII-B1F50160Z2calcium-gluceptateEINECS 201-769-7GLUCEPTATE [VANDF]GLUCO-HEPTONIC ACIDSCHEMBL6406
Database identifiers
- CAS
87-74-1- PubChem CID
- 25588
- DTXSID
DTXSID3048077- ChEBI
CHEBI:67270- UNII
- B1F50160Z2
- EC Number
- 201-769-7
- Nikkaji
- J21.227J
Properties
Computed structural properties
- XLogP
- -4
- Topological polar surface area
- 159 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 6
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 207
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Collision Cross Section142.34 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 145 · 145-148°
- alpha
- 20 · D20 -56.0° (shows mutarotation)
- Boiling point
- 727.766 · 727.766±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.8 · 1.800±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.345 · 3.345±0.35(predicted)
- FDA UNII
- 1 F50160Z2 · B1F50160Z2
Chemistry & industry
Suppliers3 total
北京秦岭医药科技有限公司010-61241352 18901327973 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
湖北玖天生物医药科技有限公司027-88013699 17354350817 · [email protected]
Additional notes
DefinitionChEBI: A carbohydrate acid that is heptanoic acid substituted by hydroxy groups at C-2, C-3, C-4, C-5, C-6, and C-7.
Related reactions
4 records
Compound notes
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