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> Main
CHEBI:68832 - 1-deoxypentalenic acid
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ChEBI Name
1-deoxypentalenic acid
ChEBI ID
CHEBI:68832
Definition
A tricyclic sesquiterpenoid that is pentalenene in which the 13-methyl group is oxidsed to the carboxylic acid.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C15H22O2
Net Charge
0
Average Mass
234.33400
Monoisotopic Mass
234.16198
InChI
InChI=1S/C15H22O2/c1-
9-
4-
5-
12-
11(13(16)
17)
6-
10-
7-
14(2,3)
8-
15(9,10)
12/h6,9-
10,12H,4-
5,7-
8H2,1-
3H3,(H,16,17)
/t9-
,10-
,12+,15-
/m1/s1
InChIKey
DCFDRCCHOOORSB-DSKWVYQCSA-N
SMILES
[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)CC[C@@]1([H])C(=C2)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.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
1-deoxypentalenic acid (
CHEBI:68832
)
has functional parent
pentalenene (
CHEBI:17251
)
1-deoxypentalenic acid (
CHEBI:68832
)
has role
metabolite (
CHEBI:25212
)
1-deoxypentalenic acid (
CHEBI:68832
)
is a
α,β-unsaturated monocarboxylic acid (
CHEBI:79020
)
1-deoxypentalenic acid (
CHEBI:68832
)
is a
carbotricyclic compound (
CHEBI:38032
)
1-deoxypentalenic acid (
CHEBI:68832
)
is a
sesquiterpenoid (
CHEBI:26658
)
1-deoxypentalenic acid (
CHEBI:68832
)
is conjugate acid of
1-deoxypentalenate (
CHEBI:68650
)
Incoming
1-deoxypentalenate (
CHEBI:68650
)
is conjugate base of
1-deoxypentalenic acid (
CHEBI:68832
)
IUPAC Name
(1
R
,3a
R
,5a
S
,8a
S
)-
1,7,7-
trimethyl-
1,2,3,3a,5a,6,7,8-
octahydrocyclopenta[
c
]pentalene-
4-
carboxylic acid
Manual Xref
Database
CPD-13618
MetaCyc
View more database links
Registry Number
Type
Source
22129929
Reaxys Registry Number
Reaxys
Citation
Type
Source
21081950
PubMed citation
Europe PMC
Last Modified
27 June 2014