Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID012666

Phytochemical name: Trehalose

Synonymous chemical names:
α, α-trihalose, trehalose

External chemical identifiers:
CID:CID_7427, ChEMBL:CHEMBL1236395, ChEBI:CHEBI:16551, ZINC:ZINC000004095531, FDASRS:B8WCK70T7I, SureChEMBL:SCHEMBL8739, MolPort-003-910-352

---

Chemical structure information

SMILES:
OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

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

InChIKey:
HDTRYLNUVZCQOY-LIZSDCNHSA-N

DeepSMILES:
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

Functional groups:
CO, CO[C@H](O[C@H](C)OC)C

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS020209, MSBNK-RIKEN_ReSpect-PS020208, MSBNK-RIKEN_ReSpect-PS020207, MSBNK-RIKEN-PR100542, MSBNK-RIKEN-PR100127, MSBNK-MPI_for_Chemical_Ecology-CE000640, MSBNK-BGC_Munich-RP014913, MSBNK-BGC_Munich-RP014911, MSBNK-BGC_Munich-RP014903, MSBNK-BGC_Munich-RP014902, MSBNK-BGC_Munich-RP014901

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCCCO2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCCCO2)OC1

Scaffold Graph level:
C1CCC(CC2CCCCC2)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Carbohydrates

NP Classifier Superclass: Saccharides

NP Classifier Class: Disaccharides

NP-Likeness score: 1.579

---

Chemical structure download