Services
Research
Training
Industry
About us
ChEBI
Examples:
iron*
,
InChI=1S/CH4O/c1-2/h2H,1H3
,
caffeine
Advanced
Home
Advanced Search
Browse
Documentation
Download
Tools
About ChEBI
Submit
Contact us
DiNA
Statistics
Entity of the Month
Periodic Table
Ontology
Train online
User Manual
Annotation Manual
Developer Manual
FAQ's
BiNChE
libChEBI
Web Services
ChEBI
> Main
CHEBI:74030 - 3'-
N
-debenzoyl-2'-deoxytaxol
Main
ChEBI Ontology
Automatic Xrefs
Reactions
Pathways
Models
ChEBI Name
3'-
N
-debenzoyl-2'-deoxytaxol
ChEBI ID
CHEBI:74030
ChEBI ASCII Name
3'-N-debenzoyl-2'-deoxytaxol
Definition
A taxane diterpenoid that is 3'-
N
-debenzoyltaxol which is lacking the 2-hydroxy group.
Stars
This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download
Molfile
XML
SDF
Find compounds which contain this structure
Find compounds which resemble this structure
Take structure to the Advanced Search
Formula
C40H47NO12
Net Charge
0
Average Mass
733.80070
Monoisotopic Mass
733.30983
InChI
InChI=1S/C40H47NO12/c1-
21-
27(51-
30(45)
17-
26(41)
24-
13-
9-
7-
10-
14-
24)
19-
40(48)
35(52-
36(47)
25-
15-
11-
8-
12-
16-
25)
33-
38(6,28(44)
18-
29-
39(33,20-
49-
29)
53-
23(3)
43)
34(46)
32(50-
22(2)
42)
31(21)
37(40,4)
5/h7-
16,26-
29,32-
33,35,44,48H,17-
20,41H2,1-
6H3/t26-
,27+,28+,29-
,32-
,33?,35+,38-
,39+,40-
/m1/s1
InChIKey
YNAFMBLTFSPCAE-ZPROQBANSA-N
SMILES
CC(=O)
O[C@H]
1C(=O)
[C@]
2(C)
[C@@H]
(O)
C[C@H]
3OC[C@@]
3(OC(C)
=O)
C2[C@H]
(OC(=O)
c2ccccc2)
[C@]
2(O)
C[C@H]
(OC(=O)
C[C@@H]
(N)
c3ccccc3)
C(C)
=C1C2(C)
C
Roles Classification
Chemical Role
(s):
Bronsted base
A molecular entity capable of accepting a hydron from a donor (Br
o
nsted acid).
(via
organic amino compound
)
Biological Role
(s):
metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
3'-
N
-debenzoyl-2'-deoxytaxol (
CHEBI:74030
)
has functional parent
3'-
N
-debenzoyltaxol (
CHEBI:63862
)
3'-
N
-debenzoyl-2'-deoxytaxol (
CHEBI:74030
)
has role
metabolite (
CHEBI:25212
)
3'-
N
-debenzoyl-2'-deoxytaxol (
CHEBI:74030
)
is a
acetate ester (
CHEBI:47622
)
3'-
N
-debenzoyl-2'-deoxytaxol (
CHEBI:74030
)
is a
primary amino compound (
CHEBI:50994
)
3'-
N
-debenzoyl-2'-deoxytaxol (
CHEBI:74030
)
is a
taxane diterpenoid (
CHEBI:50367
)
3'-
N
-debenzoyl-2'-deoxytaxol (
CHEBI:74030
)
is a
tetracyclic diterpenoid (
CHEBI:52557
)
3'-
N
-debenzoyl-2'-deoxytaxol (
CHEBI:74030
)
is conjugate base of
3'-
N
-debenzoyl-2'-deoxytaxol(1+) (
CHEBI:79186
)
Incoming
3'-
N
-debenzoyl-2'-deoxytaxol(1+) (
CHEBI:79186
)
is conjugate acid of
3'-
N
-debenzoyl-2'-deoxytaxol (
CHEBI:74030
)
IUPAC Name
(2α,3ξ,5β,7β,10β,13α)-
4,10-
bis(acetyloxy)-
13-
{[(3
R
)-
3-
amino-
3-
phenylpropanoyl]oxy}-
1,7-
dihydroxy-
9-
oxo-
5,20-
epoxytax-
11-
en-
2-
yl benzoate
Synonyms
Sources
13-O-beta-Phenylalanoylbaccatin III
KEGG COMPOUND
beta-Phenylalanoyl baccatin III
KEGG COMPOUND
Manual Xrefs
Databases
C16523
KEGG COMPOUND
CPD-12845
MetaCyc
View more database links
Registry Number
Type
Source
19573662
Reaxys Registry Number
Reaxys
Last Modified
29 September 2014