Summary

IMPPAT Phytochemical identifier: IMPHY011597

Phytochemical name: Aldobiouronic acid

Synonymous chemical names:
4-aldobiouronic-acid, aldobiouronic acid, aldobiouronic-acid, aldobiuronic acid, aldobiuronic-acid, alsobiuronic-acid

External chemical identifiers:
CID:101286238, ZINC:ZINC000238740923

---

Chemical structure information

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

InChI:
InChI=1S/C12H20O12/c13-1-3(14)5(16)6(17)4(15)2-23-12-9(20)7(18)8(19)10(24-12)11(21)22/h1,3-10,12,14-20H,2H2,(H,21,22)/t3-,4+,5+,6-,7-,8-,9+,10-,12+/m0/s1

InChIKey:
NBTUEARNKVTGKY-VDQQCXGFSA-N

DeepSMILES:
O=C[C@@H][C@H][C@H][C@@H]CO[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O)))))))O))O))O))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCOCC1

Scaffold Graph/Node level:
C1CCOCC1

Scaffold Graph level:
C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acyl glycosides

NP Classifier Biosynthetic pathway: Carbohydrates

NP Classifier Superclass: Saccharides

NP Classifier Class: Disaccharides

NP-Likeness score: 2.191

---

Chemical structure download