CHEBI:32898 - baccatin III

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name baccatin III
ChEBI ID CHEBI:32898
Definition A tetracyclic diterpenoid isolated from plant species of the genus Taxus.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:13870, CHEBI:29546
Supplier Information
Save molfile Download Molfile
more structures >>
Wikipedia License
Waiting for wikipedia content
Read full article at Wikipedia
Formula C31H38O11
Net Charge 0
Average Mass 586.62682
Monoisotopic Mass 586.241
InChI InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1
InChIKey OVMSOCFBDVBLFW-VHLOTGQHSA-N
SMILES [H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C
Metabolite of Species Details
Taxus baccata (NCBI:25629) See: PubMed
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing baccatin III (CHEBI:32898) has parent hydride taxane (CHEBI:36064)
baccatin III (CHEBI:32898) has role plant metabolite (CHEBI:76924)
baccatin III (CHEBI:32898) is a acetate ester (CHEBI:47622)
baccatin III (CHEBI:32898) is a benzoate ester (CHEBI:36054)
baccatin III (CHEBI:32898) is a tetracyclic diterpenoid (CHEBI:52557)
Incoming 10-deacetyl-2-debenzoylbaccatin III (CHEBI:32897) has functional parent baccatin III (CHEBI:32898)
10-deacetylbaccatin III (CHEBI:18193) has functional parent baccatin III (CHEBI:32898)
3'-N-debenzoyltaxol (CHEBI:63862) has functional parent baccatin III (CHEBI:32898)
paclitaxel (CHEBI:45863) has functional parent baccatin III (CHEBI:32898)
IUPAC Name
5β,20-epoxy-1,7β,13α-trihydroxy-9-oxotax-11-ene-2α,4α,10β-triyl 4,10-diacetate 2-benzoate
Synonyms Sources
[2aR-(2aα,4β,4aβ,6β,9α,11α,12α,12aα,12bα)]-6,12b-bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-7,11-methano-5H-cyclodeca(3,4)benz(1,2-b)oxet-5-one ChemIDplus
Baccatin III KEGG COMPOUND
baccatin III UniProt
Database Links Databases
Baccatin_III Wikipedia
C11900 KEGG COMPOUND
View more database links
Registry Numbers Types Sources
1445625 Beilstein Registry Number Beilstein
1445625 Reaxys Registry Number Reaxys
27548-93-2 CAS Registry Number KEGG COMPOUND
27548-93-2 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
23265441 PubMed citation Europe PMC
24403190 PubMed citation Europe PMC
24696551 PubMed citation Europe PMC
Last Modified
11 November 2014