CHEBI:117477 - 2-[(1S,3R,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 2-[(1S,3R,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide
ChEBI ID CHEBI:117477
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C22H31N3O5
Net Charge 0
Average Mass 417.499
Monoisotopic Mass 417.22637
InChI InChI=1S/C22H31N3O5/c1-25(2)11-21(28)24-14-5-6-18-16(7-14)17-8-15(29-19(12-26)22(17)30-18)9-20(27)23-10-13-3-4-13/h5-7,13,15,17,19,22,26H,3-4,8-12H2,1-2H3,(H,23,27)(H,24,28)/t15-,17-,19+,22+/m1/s1
InChIKey POXOUGQYINQDTJ-XUAYLNFESA-N
SMILES CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4CC4
ChEBI Ontology
Outgoing 2-[(1S,3R,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide (CHEBI:117477) is a amino acid amide (CHEBI:22475)
Manual Xref Database
LSM-28926 LINCS
View more database links