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ChEBI
> Main
CHEBI:72301 - globostellatic acid A
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ChEBI Name
globostellatic acid A
ChEBI ID
CHEBI:72301
Definition
A tricyclic triterpenoid of the isomalabaricane group.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C32H44O7
Net Charge
0
Average Mass
540.68760
Monoisotopic Mass
540.30870
InChI
InChI=1S/C32H44O7/c1-
19(10-
9-
15-
29(4,5)
38)
11-
12-
22(34)
20(2)
27-
23(35)
18-
25-
30(6)
17-
14-
26(39-
21(3)
33)
32(8,28(36)
37)
24(30)
13-
16-
31(25,27)
7/h9-
12,15,24-
26,38H,13-
14,16-
18H2,1-
8H3,(H,36,37)
/b12-
11+,15-
9+,19-
10+,27-
20+/t24-
,25+,26-
,30+,31+,32-
/m1/s1
InChIKey
FCEBMUDWBVZUAU-JZOYBAOCSA-N
SMILES
[H]
[C@@]
12CC[C@@]
3(C)
[C@@]
([H]
)
(CC(=O)
\C3=C(\C)
C(=O)
\C=C\C(C)
=C\C=C\C(C)
(C)
O)
[C@@]
1(C)
CC[C@@H]
(OC(C)
=O)
[C@]
2(C)
C(O)
=O
Roles Classification
Chemical Role
(s):
Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Br
o
nsted base).
(via
oxoacid
)
Biological Role
(s):
metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
Application
(s):
antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
globostellatic acid A (
CHEBI:72301
)
has role
antineoplastic agent (
CHEBI:35610
)
globostellatic acid A (
CHEBI:72301
)
has role
metabolite (
CHEBI:25212
)
globostellatic acid A (
CHEBI:72301
)
is a
acetate ester (
CHEBI:47622
)
globostellatic acid A (
CHEBI:72301
)
is a
dioxo monocarboxylic acid (
CHEBI:35951
)
globostellatic acid A (
CHEBI:72301
)
is a
enone (
CHEBI:51689
)
globostellatic acid A (
CHEBI:72301
)
is a
tricyclic triterpenoid (
CHEBI:52340
)
globostellatic acid A (
CHEBI:72301
)
is conjugate acid of
globostellatate A(1−) (
CHEBI:72300
)
Incoming
globostellatate A(1−) (
CHEBI:72300
)
is conjugate base of
globostellatic acid A (
CHEBI:72301
)
IUPAC Name
(3
Z
,3a
S
,5a
R
,6
R
,7
R
,9a
R
,9b
S
)-
7-
(acetyloxy)-
3-
[(4
E
,6
E
,8
E
)-
10-
hydroxy-
6,10-
dimethyl-
3-
oxoundeca-
4,6,8-
trien-
2-
ylidene]-
3a,6,9a-
trimethyl-
2-
oxododecahydro-
1
H
-
cyclopenta[
a
]naphthalene-
6-
carboxylic acid
Registry Number
Type
Source
8529059
Reaxys Registry Number
Reaxys
Last Modified
08 February 2013