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> Main
CHEBI:18193 - 10-deacetylbaccatin III
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ChEBI Name
10-deacetylbaccatin III
ChEBI ID
CHEBI:18193
Stars
This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs
CHEBI:11300, CHEBI:693
Supplier Information
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Formula
C29H36O10
Net Charge
0
Average Mass
544.59014
Monoisotopic Mass
544.23085
InChI
InChI=1S/C29H36O10/c1-
14-
17(31)
12-
29(36)
24(38-
25(35)
16-
9-
7-
6-
8-
10-
16)
22-
27(5,23(34)
21(33)
20(14)
26(29,3)
4)
18(32)
11-
19-
28(22,13-
37-
19)
39-
15(2)
30/h6-
10,17-
19,21-
22,24,31-
33,36H,11-
13H2,1-
5H3/t17-
,18-
,19+,21+,22-
,24-
,27+,28-
,29+/m0/s1
InChIKey
YWLXLRUDGLRYDR-ZHPRIASZSA-N
SMILES
[H]
[C@]
12[C@H]
(OC(=O)
c3ccccc3)
[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-deacetylbaccatin III (
CHEBI:18193
)
has functional parent
baccatin III (
CHEBI:32898
)
10-deacetylbaccatin III (
CHEBI:18193
)
is a
secondary α-hydroxy ketone (
CHEBI:2468
)
10-deacetylbaccatin III (
CHEBI:18193
)
is a
tetracyclic diterpenoid (
CHEBI:52557
)
Incoming
cabazitaxel (
CHEBI:63584
)
has functional parent
10-deacetylbaccatin III (
CHEBI:18193
)
IUPAC Name
5β,20-
epoxy-
1,7β,10β,13α-
tetrahydroxy-
9-
oxotax-
11-
ene-
2α,4α-
diyl 4-
acetate 2-
benzoate
Synonyms
Sources
10-Deacetylbaccatin III
KEGG COMPOUND
10-deacetylbaccatin III
UniProt
Manual Xref
Database
C11700
KEGG COMPOUND
View more database links
Registry Number
Type
Source
32981-86-5
CAS Registry Number
KEGG COMPOUND
Last Modified
06 February 2018