PRD_900002

raffinose

Created: 2020-05-08
Last modified:  2020-07-29

PRD_900002 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4ZS9.

Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count14
Bond Count68
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

Nameraffinose
Systematic Name (OpenEye OEToolkits)(2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-2,5-bis(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3,4,5-tr is(oxidanyl)oxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
FormulaC18 H32 O16
Molecular Weight504.437
TypeSACCHARIDE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O2C(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)C(O)C2OC3(OC(C(O)C3O)CO)CO
SMILESCACTVS3.370OC[CH]1O[CH](OC[CH]2O[CH](O[C]3(CO)O[CH](CO)[CH](O)[CH]3O)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
SMILESOpenEye OEToolkits1.7.6C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O
Canonical SMILESCACTVS3.370 OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Canonical SMILESOpenEye OEToolkits1.7.6 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O )O)O)O)O
InChIInChI1.03 InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18 /h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1
InChIKeyInChI1.03 MUPFEKGTMRGPLJ-ZQSKZDJDSA-N

Drug Info: DrugBank

DrugBank IDDB16839 
NameRaffinose
Groups investigational
Synonyms
  • Raffinose
  • Gossypose
  • Melitose
  • Melitriose
Categories
  • Carbohydrates
  • Oligosaccharides
  • Polysaccharides
  • Trisaccharides
CAS number512-69-6

Related Resource References

Resource NameReference
PubChem 439242
ChEMBL CHEMBL603717
ChEBI CHEBI:16634
CCDC/CSD RAFINO02, RAFINO01
COD 2020207