CHEBI ONTOLOGY - ANNOTATIONS
The Chemical Entities of Biological Interest (ChEBI) ontology is downloaded weekly from EMBL-EBI at http://www.ebi.ac.uk/chebi/ . The data is made available under the Creative Commons License (CC BY 3.0, http://creativecommons.org/licenses/by/3.0/ ). For more information see: Degtyarenko et al. (2008) ChEBI: a database and ontology for chemical entities of biological interest. Nucleic Acids Res. 36, D344–D350.
Term: 2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(3-pyridinylmethyl)acetamide
Accession: CHEBI:131232
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Definition: An urea that has formula C28H27F3N4O5.
Synonyms: related_synonym: Formula=C28H27F3N4O5; InChI=1S/C28H27F3N4O5/c29-28(30,31)17-3-5-18(6-4-17)34-27(38)35-19-7-8-23-21(10-19)22-11-20(39-24(15-36)26(22)40-23)12-25(37)33-14-16-2-1-9-32-13-16/h1-10,13,20,22,24,26,36H,11-12,14-15H2,(H,33,37)(H2,34,35,38)/t20-,22+,24+,26-/m0/s1; InChIKey=IMICHJYMUCZKDW-RXDHMRHRSA-N; SMILES=C1[C@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCC5=CN=CC=C5
xref: LINCS:LSM-14555
Term paths to the root one shortest all shortest one longest all longest one shortest and longest all
Path 1
CHEBI ontology
19831
role
19807
application
19650
agrochemical
16289
fertilizer
13822
urea
5579
ureas
5577
2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(3-pyridinylmethyl)acetamide
0
Path 2
CHEBI ontology
19831
subatomic particle
19829
composite particle
19829
hadron
19829
baryon
19829
nucleon
19829
atomic nucleus
19829
atom
19829
main group element atom
19779
p-block element atom
19779
carbon group element atom
19728
carbon atom
19724
organic molecular entity
19724
heteroorganic entity
19477
organochalcogen compound
19240
organooxygen compound
19155
carbon oxoacid
18613
carboxylic acid
18610
carboacyl group
17699
univalent carboacyl group
17699
carbamoyl group
17549
carboxamide
17549
monocarboxylic acid amide
15680
urea
5579
ureas
5577
2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(3-pyridinylmethyl)acetamide
0