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ChEBI
> Main
CHEBI:72310 - globostellatic acid D
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ChEBI Ontology
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ChEBI Name
globostellatic acid D
ChEBI ID
CHEBI:72310
Definition
A tricyclic triterpenoid of the isomalabaricane group.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C31H46O6
Net Charge
0
Average Mass
514.69330
Monoisotopic Mass
514.32944
InChI
InChI=1S/C31H46O6/c1-
19(12-
13-
25(37-
8)
28(3,4)
36)
10-
9-
11-
20(2)
26-
21(32)
18-
23-
29(5)
17-
15-
24(33)
31(7,27(34)
35)
22(29)
14-
16-
30(23,26)
6/h9-
13,22-
25,33,36H,14-
18H2,1-
8H3,(H,34,35)
/b11-
9+,13-
12+,19-
10+,26-
20+/t22-
,23+,24-
,25?,29+,30+,31-
/m1/s1
InChIKey
SZHMATBACCQYNZ-LMRICTRBSA-N
SMILES
[H]
[C@@]
12CC[C@@]
3(C)
[C@@]
([H]
)
(CC(=O)
\C3=C(C)
/C=C/C=C(C)
/C=C/C(OC)
C(C)
(C)
O)
[C@@]
1(C)
CC[C@@H]
(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 D (
CHEBI:72310
)
has role
antineoplastic agent (
CHEBI:35610
)
globostellatic acid D (
CHEBI:72310
)
has role
metabolite (
CHEBI:25212
)
globostellatic acid D (
CHEBI:72310
)
is a
diol (
CHEBI:23824
)
globostellatic acid D (
CHEBI:72310
)
is a
enone (
CHEBI:51689
)
globostellatic acid D (
CHEBI:72310
)
is a
ether (
CHEBI:25698
)
globostellatic acid D (
CHEBI:72310
)
is a
oxo monocarboxylic acid (
CHEBI:35871
)
globostellatic acid D (
CHEBI:72310
)
is a
tricyclic triterpenoid (
CHEBI:52340
)
globostellatic acid D (
CHEBI:72310
)
is conjugate acid of
globostellatate D(1−) (
CHEBI:72309
)
Incoming
globostellatate D(1−) (
CHEBI:72309
)
is conjugate base of
globostellatic acid D (
CHEBI:72310
)
IUPAC Name
(3
Z
,3a
S
,5a
R
,6
R
,7
R
,9a
R
,9b
S
)-
7-
hydroxy-
3-
[(3
E
,5
E
,7
E
)-
10-
hydroxy-
9-
methoxy-
6,10-
dimethylundeca-
3,5,7-
trien-
2-
ylidene]-
3a,6,9a-
trimethyl-
2-
oxododecahydro-
1
H
-
cyclopenta[
a
]naphthalene-
6-
carboxylic acid
Registry Number
Type
Source
15812092
Reaxys Registry Number
Reaxys
Last Modified
08 February 2013