Trehalose
PubChem CID: 7427
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| Compound Synonyms | trehalose, 99-20-7, D-Trehalose, D-(+)-Trehalose, Mycose, alpha,alpha-trehalose, Ergot sugar, alpha-D-Trehalose, Cabaletta, Mushroom sugar, Natural trehalose, D-(+)-Trehalose, anhydrous, Thealoz, alpha-Trehalose, Treha, alpha-D-glucopyranosyl-alpha-D-glucopyranoside, D-(+)-Trehalose Anhydrous, alpha,alpha'-Trehalose, Trehaose, CHEBI:16551, alpha,alpha'-D-Trehalose, Trehalose P, TREHALOSE, DIHYDRATE, UNII-B8WCK70T7I, B8WCK70T7I, alpha-D-glucopyranosyl alpha-D-glucopyranoside, NSC 2093, NSC-2093, EINECS 202-739-6, MFCD00006628, (2R,2'R,3S,3'S,4S,4'S,5R,5'R,6R,6'R)-6,6'-oxybis(2-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol), (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol, alpha-D-Glucopyranoside, alpha-D-glucopyranosyl, .alpha.,.alpha.-Trehalose, TREHALOSE (USP-RS), TREHALOSE [USP-RS], (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-3,4,5-triol, TRE, Trehalose, alpha,alpha'-, Trehalose [INN:BAN:NF], CHEBI:27082, D-Trehalose, Carrier Protein, D(+)Trehalose, Trehalose (8CI), alpha-alpha-Trehalose, D-trehalose-anhydrous, 2b1q, TREHALOSE [FCC], .alpha.-d-Glucopyranosyl-.alpha.-d-glucopyranoside, delta-trehalose-anhydrous, TREHALOSE [MI], bmse000125, bmse000815, bmse000876, ?,?'-TREHALOSE, SCHEMBL8739, TREHALOSE [WHO-DD], D-(+)-Trehalose Anhydrous, HY-CP001, CHEMBL1236395, DTXSID3048102, CHEBI:140775, HMS3886N22, alpha-D-Glcp-(11)-alpha-D-Glcp, HY-N1132, BDBM50235450, s9348, a-D-Glucopyranosyl a-D-glucopyranoside, AKOS016010347, CCG-208048, DB12310, OT03932, alpha-D-Glcp-(1<->1)-alpha-D-Glcp, SMP1_000299, alpha-D-Glcp-(1↔1)-alpha-D-Glcp, NCGC00248923-01, AS-10470, DA-52734, CS-0016421, NS00015235, T0331, T0832, Alpha-D-Glucopyranosyl-Alpha-D-Glucopyranoside., C01083, F14769, a-D-Glucopyranosyl-a-D-glucopyranoside anhydrous, EN300-7445442, Q421773, alpha-D-Glucopyranoside, a-D-glucopyranosyl (9CI), BRD-K54028654-001-01-8, BRD-K54028654-001-02-6, 1-[(1->4)-alpha-D-glucosyl]n-alpha-D-glucopyranoside, Z2417819595, 695EE371-8DF9-4915-942E-8B5EA4C7CF09, 202-739-6 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 190.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Disaccharides |
| Deep Smiles | OC[C@H]O[C@H]O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Trehalose, also known as alpha,alpha'-trehalose or D-(+)-trehalose, is a member of the class of compounds known as O-glycosyl compounds. O-glycosyl compounds are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Trehalose is soluble (in water) and a very weakly acidic compound (based on its pKa). Trehalose can be found in a number of food items such as european chestnut, chicory, wild celery, and shallot, which makes trehalose a potential biomarker for the consumption of these food products. Trehalose can be found primarily in feces and urine, as well as throughout most human tissues. Trehalose exists in all living species, ranging from bacteria to humans. In humans, trehalose is involved in the trehalose degradation. |
| Scaffold Graph Node Level | C1CCC(OC2CCCCO2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 348.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | O43280, P05067, n.a., A8NS89, P0DTD1 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Class | Organooxygen compounds |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -4.2 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H22O11 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCCCO2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HDTRYLNUVZCQOY-LIZSDCNHSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -0.158 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | -3.039 |
| Synonyms | (GLC)2, alpha,Alpha'-trehalose, alpha-D-GLCP-(11)-alpha-D-GLCP, alpha-D-Glucopyranosyl-alpha-D-glucopyranoside, alpha-D-Trehalose, alpha-Trehalose, D-(+)-Trehalose, Ergot sugar, Mycose, a,Alpha'-trehalose, Α,alpha'-trehalose, a-D-GLCP-(11)-a-D-GLCP, Α-D-GLCP-(11)-α-D-GLCP, a-D-Glucopyranosyl-a-D-glucopyranoside, Α-D-glucopyranosyl-α-D-glucopyranoside, a-D-Trehalose, Α-D-trehalose, a-Trehalose, Α-trehalose, alpha,alpha-Trehalose, D-Trehalose-anhydrous, delta-Trehalose-anhydrous, D-Trehalose, Natural trehalose, O-D-Glucopyranosyl-(1→1)-D-glucopyranoside, alpha,Alpha'-D-trehalose, alpha-D-Glucopyranosyl alpha-D-glucopyranoside, Α,α'-D-trehalose, Α,α-trehalose, Α,α’-D-trehalose, Α-D-glucopyranosyl α-D-glucopyranoside, Trehalose, trehalose, α, α-trihalose |
| Esol Class | Highly soluble |
| Functional Groups | CO, CO[C@@H](C)O[C@H](C)OC |
| Compound Name | Trehalose |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 342.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Esol | 0.9351586000000001 |
| Inchi | InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 |
| Smiles | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | O-glycosyl compounds |
| Np Classifier Superclass | Saccharides |
- 1. Outgoing r'ship
FOUND_INto/from Dacrycarpus Imbricatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Reference:ISBN:9788172361792 - 4. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Solena Amplexicaulis (Plant) Rel Props:Reference:ISBN:9770972795006