PRD_900102

methyl 3-S-alpha-D-mannopyranosyl-3-thio-alpha-D-mannopyranoside

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

PRD_900102 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3BVT.

Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count10
Bond Count49
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

Namemethyl 3-S-alpha-D-mannopyranosyl-3-thio-alpha-D-mannopyranoside
Systematic Name (OpenEye OEToolkits)(2R,3S,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-oxan-4-yl]sulfanyl-6-(hydroxymethyl)oxan e-3,4,5-triol
FormulaC13 H24 O10 S
Molecular Weight372.389
TypeSACCHARIDE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04S(C1C(O)C(OC)OC(CO)C1O)C2OC(C(O)C(O)C2O)CO
SMILESCACTVS3.341CO[CH]1O[CH](CO)[CH](O)[CH](S[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH]1O
SMILESOpenEye OEToolkits1.5.0COC1C(C(C(C(O1)CO)O)SC2C(C(C(C(O2)CO)O)O)O)O
Canonical SMILESCACTVS3.341 CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](S[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
Canonical SMILESOpenEye OEToolkits1.5.0 CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)S[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
InChIInChI1.03 InChI=1S/C13H24O10S/c1-21-12-10(20)11(7(17)5(3-15)22-12)24-13-9(19)8(18)6(16)4(2-14)23-13/h4-20H,2-3H2,1H3/t4-,5-,6-,7- ,8+,9+,10+,11+,12+,13-/m1/s1
InChIKeyInChI1.03 SCFDSIKLIGFXRA-ZEEOCKJESA-N

Related Resource References

Resource NameReference
PubChem 24832032