DR4

METHYL 9-(BETA-D-TALOPYRANOSYLOXY)NONANOATE

Created: 2005-05-13
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count5
Bond Count54
Aromatic Bond Count0
2D diagram of DR4
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Chemical Component Summary

NameMETHYL 9-(BETA-D-TALOPYRANOSYLOXY)NONANOATE
SynonymsGALACTOSE GREASE
Systematic Name (OpenEye OEToolkits)methyl 9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
FormulaC16 H30 O8
Molecular Weight350.405
TypeSACCHARIDE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(OC)CCCCCCCCOC1OC(C(O)C(O)C1O)CO
SMILESCACTVS3.341COC(=O)CCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
SMILESOpenEye OEToolkits1.5.0COC(=O)CCCCCCCCOC1C(C(C(C(O1)CO)O)O)O
Canonical SMILESCACTVS3.341 COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Canonical SMILESOpenEye OEToolkits1.5.0 COC(=O)CCCCCCCCO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
InChIInChI1.03 InChI=1S/C16H30O8/c1-22-12(18)8-6-4-2-3-5-7-9-23-16-15(21)14(20)13(19)11(10-17)24-16/h11,13-17,19-21H,2-10H2,1H3/t11-,13+,14+,15-,16-/m1/s1
InChIKeyInChI1.03 ZJZBQHWSENWEMY-DZQJYWQESA-N

Drug Info: DrugBank

DrugBank IDDB04680 
NameGALACTOSE GREASE
Groups experimental
SynonymsGALACTOSE GREASE

Drug Targets

NameTarget SequencePharmacological ActionActions
Histo-blood group ABO system transferaseMAEVLRTLAGKPKCHALRPMILFLIMLVLVLFGYGVLSPRSLMPGSLERG...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 5326972