PRD_900093

6-decanoyl-trehalose

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

PRD_900093 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 6MNA.

Chemical Details

Formal Charge0
Atom Count74
Chiral Atom Count10
Bond Count75
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

Name6-decanoyl-trehalose
Systematic Name (OpenEye OEToolkits)[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy -3,4,5-tris(oxidanyl)oxan-2-yl]methyl decanoate
FormulaC22 H40 O12
Molecular Weight496.546
TypeSACCHARIDE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C1(C(C(O)C(C(O1)COC(CCCCCCCCC)=O)O)O)OC2C(C(C(C(CO)O2)O)O)O
SMILESCACTVS3.385CCCCCCCCCC(=O)OC[CH]1O[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
SMILESOpenEye OEToolkits2.0.7CCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O
Canonical SMILESCACTVS3.385 CCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILESOpenEye OEToolkits2.0.7 CCCCCCCCCC(=O)OC[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
InChIInChI1.03 InChI=1S/C22H40O12/c1-2-3-4-5-6-7-8-9-14(24)31-11-13-16(26)18(28)20(30)22(33-13)34-21-19(29)17(27)15(25)12(10-23)32-21/ h12-13,15-23,25-30H,2-11H2,1H3/t12-,13-,15-,16-,17+,18+,19-,20-,21-,22-/m1/s1
InChIKeyInChI1.03 NWUMPUQFMKERLR-KWOKUELKSA-N

Related Resource References

Resource NameReference
PubChem 122216449