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: N-[(2S,4aR,12aS)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methoxyacetamide
Accession: CHEBI:100577
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Definition: An isoquinoline that has formula C28H33N3O6.
Synonyms: related_synonym: Formula=C28H33N3O6; InChI=1S/C28H33N3O6/c1-30-23-9-8-21(14-27(33)31-12-11-18-5-3-4-6-19(18)15-31)37-25(23)16-36-24-10-7-20(13-22(24)28(30)34)29-26(32)17-35-2/h3-7,10,13,21,23,25H,8-9,11-12,14-17H2,1-2H3,(H,29,32)/t21-,23+,25+/m0/s1; InChIKey=HUCZTLCWVGQLCW-QQKQFIJSSA-N; SMILES=CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)COC)CC(=O)N4CCC5=CC=CC=C5C4
xref: LINCS:LSM-11951
Term paths to the root one shortest all shortest one longest all longest one shortest and longest all
Path 1
CHEBI ontology
19831
chemical entity
19829
atom
19829
nonmetal atom
19767
nitrogen atom
18955
nitrogen molecular entity
18955
organonitrogen compound
18804
organonitrogen heterocyclic compound
18148
isoquinolines
530
N-[(2S,4aR,12aS)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methoxyacetamide
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
organic molecule
19677
organic cyclic compound
19490
organic heterocyclic compound
18852
organonitrogen heterocyclic compound
18148
isoquinolines
530
N-[(2S,4aR,12aS)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methoxyacetamide
0