Glucoheptonic Acid
PubChem CID: 25588
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| Compound Synonyms | Glucoheptonic acid, Gluceptate, alpha-Glucoheptonic acid, D-glycero-D-gulo-Heptonic acid, 87-74-1, (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoic acid, Gluceptate [INN], GLUCO-HEPTONIC ACID, B1F50160Z2, GLUCOHEPTONIC ACID (D), GLUCOHEPTONIC ACID [MI], CHEBI:67270, GLUCOHEPTONIC ACID, .ALPHA.-, EINECS 245-601-0, UNII-B1F50160Z2, calcium-gluceptate, copper glucoheptonate, EINECS 201-769-7, GLUCEPTATE [VANDF], SCHEMBL6406, GLUCEPTATE [WHO-DD], DTXSID3048077, GLUCOHEPTONIC ACID [INCI], KWMLJOLKUYYJFJ-VFUOTHLCSA-N, GLUCOHEPTONIC ACID, ALPHA-, AKOS016009919, PD062368, NS00002118, BRD-K35952844-236-01-6, BRD-K35952844-238-01-2, Q27135733, 201-769-7 |
|---|---|
| Topological Polar Surface Area | 159.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 207.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -4.0 |
| Molecular Formula | C7H14O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KWMLJOLKUYYJFJ-VFUOTHLCSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | 0.245 |
| Rotatable Bond Count | 6.0 |
| Logd | -2.696 |
| Compound Name | Glucoheptonic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 226.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.069 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 226.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.6610778000000002 |
| Inchi | InChI=1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)/t2-,3-,4+,5-,6-/m1/s1 |
| Smiles | C([C@H]([C@H]([C@@H]([C@H]([C@H](C(=O)O)O)O)O)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients