CHEBI:32897 - 10-deacetyl-2-debenzoylbaccatin III

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 10-deacetyl-2-debenzoylbaccatin III
ChEBI ID CHEBI:32897
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:29460, CHEBI:11299
Supplier Information ChemicalBook:CB9463336, eMolecules:30512482, eMolecules:2726153, ZINC000003881958
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Formula C22H32O9
Net Charge 0
Average Mass 440.48408
Monoisotopic Mass 440.20463
InChI InChI=1S/C22H32O9/c1-9-11(24)7-22(29)18(28)16-20(5,17(27)15(26)14(9)19(22,3)4)12(25)6-13-21(16,8-30-13)31-10(2)23/h11-13,15-16,18,24-26,28-29H,6-8H2,1-5H3/t11-,12-,13+,15+,16-,18-,20+,21-,22+/m0/s1
InChIKey LHXBWTCSJBQSGI-QOBCYHTASA-N
SMILES [H][C@]12[C@H](O)[C@]3(O)C[C@H](O)C(C)=C([C@@H](O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C
ChEBI Ontology
Outgoing 10-deacetyl-2-debenzoylbaccatin III (CHEBI:32897) has functional parent baccatin III (CHEBI:32898)
10-deacetyl-2-debenzoylbaccatin III (CHEBI:32897) is a secondary α-hydroxy ketone (CHEBI:2468)
10-deacetyl-2-debenzoylbaccatin III (CHEBI:32897) is a tetracyclic diterpenoid (CHEBI:52557)
IUPAC Name
5β,20-epoxy-1,2α,7β,10β,13α-pentahydroxy-9-oxotax-11-en-4α-yl acetate
Synonyms Sources
10-Deacetyl-2-debenzoylbaccatin III KEGG COMPOUND
10-deacetyl-2-debenzoylbaccatin III UniProt
Manual Xref Database
C11899 KEGG COMPOUND
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Last Modified
06 February 2018