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CHEBI:32898 - baccatin III

ChEBI IDCHEBI:32898
ChEBI Namebaccatin III
Stars
DefinitionA tetracyclic diterpenoid isolated from plant species of the genus Taxus.
Secondary ChEBI IDsCHEBI:13870, CHEBI:29546
Last Modified11 November 2014
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC31H38O11
Net Charge0
Average Mass586.634
Monoisotopic Mass586.24141
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@]12OC(C)=O)C3(C)C
InChIInChI=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
InChIKeyOVMSOCFBDVBLFW-VHLOTGQHSA-N
Wikipedia
Species of MetaboliteComponentSourceComments
Taxus baccata (ncbitaxon:25629) - PubMed (23265441)
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
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)
1β,2α,4α,10β-tetrahydroxy-5β,20-epoxytax-11-en-9-one (CHEBI:232570) has functional parent baccatin III (CHEBI:32898)
1β,2α,4α,7β,10β-pentahydroxy-5β,20-epoxytax-11-en-9-one (CHEBI:232571) has functional parent baccatin III (CHEBI:32898)
1β,2α,4α,7β,10β,13α-hexahydroxy-5β,20-epoxytax-11-en-9-one (CHEBI:232569) 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  Source
[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-oneChemIDplus
Baccatin IIIKEGG COMPOUND
UniProt Name  Source
baccatin IIIUniProt
Manual XrefsDatabases
C11900KEGG COMPOUND
Baccatin_IIIWikipedia
Registry NumbersSources
Reaxys:1445625Reaxys
CAS:27548-93-2KEGG COMPOUND
CAS:27548-93-2ChemIDplus
Citations