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XNS

Summary
Name:METHYL ESTER OCTYL ALPHA-1O-D-MANNOPYRANNOSIDE
Formula:C16 H30 O8
Formal charge:0
Formula weight:350.405 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01methyl 9-(alpha-D-mannopyranosyloxy)nonanoate
OpenEye OEToolkits1.9.2methyl 9-[(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxynonanoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(OC)CCCCCCCCOC1OC(C(O)C(O)C1O)CO
InChIInChI1.03InChI=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
InChIKeyInChI1.03ZJZBQHWSENWEMY-VMMWWAARSA-N
SMILES_CANONICALCACTVS3.385COC(=O)CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
SMILESCACTVS3.385COC(=O)CCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
SMILES_CANONICALOpenEye OEToolkits1.9.2COC(=O)CCCCCCCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
SMILESOpenEye OEToolkits1.9.2COC(=O)CCCCCCCCOC1C(C(C(C(O1)CO)O)O)O

226262

PDB entries from 2024-10-16

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