PH5

benzyl 3,5-dideoxy-5-(propanoylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid

Created:2005-06-27
Last modified:  2020-07-17

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Chemical Details

Formal Charge0
Atom Count56
Chiral Atom Count6
Bond Count57
Aromatic Bond Count6
2D diagram of PH5

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Chemical Component Summary

Namebenzyl 3,5-dideoxy-5-(propanoylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid
Synonyms2-PHENYL-PROP5AC; benzyl 3,5-dideoxy-5-(propanoylamino)-D-glycero-alpha-D-galacto-non-2-ulosidonic acid; benzyl 3,5-dideoxy-5-(propanoylamino)-D-glycero-D-galacto-non-2-ulosidonic acid; benzyl 3,5-dideoxy-5-(propanoylamino)-D-glycero-galacto-non-2-ulosidonic acid
Systematic Name (OpenEye OEToolkits)(2R,4S,5R,6R)-4-hydroxy-2-phenylmethoxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
FormulaC19 H27 N O9
Molecular Weight413.419
TypeD-SACCHARIDE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)C2(OCc1ccccc1)OC(C(O)C(O)CO)C(NC(=O)CC)C(O)C2
SMILESCACTVS3.341CCC(=O)N[CH]1[CH](O)C[C](OCc2ccccc2)(O[CH]1[CH](O)[CH](O)CO)C(O)=O
SMILESOpenEye OEToolkits1.5.0CCC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OCc2ccccc2)O
Canonical SMILESCACTVS3.341 CCC(=O)N[C@@H]1[C@@H](O)C[C@@](OCc2ccccc2)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 CCC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OCc2ccccc2)O
InChIInChI1.03 InChI=1S/C19H27NO9/c1-2-14(24)20-15-12(22)8-19(18(26)27,28-10-11-6-4-3-5-7-11)29-17(15)16(25)13(23)9-21/h3-7,12-13,15-17,21-23,25H,2,8-10H2,1H3,(H,20,24)(H,26,27)/t12-,13+,15+,16+,17+,19+/m0/s1
InChIKeyInChI1.03 XDURJXFZCXMSHL-YZKZVDITSA-N

Related Resource References

Resource NameReference
PubChem 9543480