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TU4

Summary
Name:3-O-octanoyl-alpha-D-glucopyranose
Formula:C14 H26 O7
Formal charge:0
Formula weight:306.352 Da
Component type:D-saccharide, alpha linking

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-O-octanoyl-alpha-D-glucopyranose
OpenEye OEToolkits2.0.7[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-3,5,6-tris(oxidanyl)oxan-4-yl] octanoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(CCCCCCC)(OC1C(C(O)OC(C1O)CO)O)=O
InChIInChI1.03InChI=1S/C14H26O7/c1-2-3-4-5-6-7-10(16)21-13-11(17)9(8-15)20-14(19)12(13)18/h9,11-15,17-19H,2-8H2,1H3/t9-,11-,12-,13+,14+/m1/s1
InChIKeyInChI1.03XXOQQAWGIDQJOO-KVRLPLMBSA-N
SMILES_CANONICALCACTVS3.385CCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O
SMILESCACTVS3.385CCCCCCCC(=O)O[CH]1[CH](O)[CH](O)O[CH](CO)[CH]1O
SMILES_CANONICALOpenEye OEToolkits2.0.7CCCCCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1O)O)CO)O
SMILESOpenEye OEToolkits2.0.7CCCCCCCC(=O)OC1C(C(OC(C1O)O)CO)O

222415

数据于2024-07-10公开中

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