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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:68665 - pentalenic acid
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ChEBI Name
pentalenic acid
ChEBI ID
CHEBI:68665
Definition
A tricyclic sesquiterpenoid that is pentalenene in which the 13-methyl group is oxidsed to the carboxylic acid and position 1 is substituted by a hydroxy group.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C15H22O3
Net Charge
0
Average Mass
250.33340
Monoisotopic Mass
250.15689
InChI
InChI=1S/C15H22O3/c1-
8-
4-
5-
10-
9(13(17)
18)
6-
11-
12(16)
14(2,3)
7-
15(8,10)
11/h6,8,10-
12,16H,4-
5,7H2,1-
3H3,(H,17,18)
/t8-
,10+,11-
,12-
,15+/m1/s1
InChIKey
WBLTVUMJMJIOGQ-YCGCYHNXSA-N
SMILES
[H][C@@]12CC[C@@H](C)[C@@]11CC(C)(C)[C@H](O)[C@@]1([H])C=C2C(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
pentalenic acid (
CHEBI:68665
)
has functional parent
pentalenene (
CHEBI:17251
)
pentalenic acid (
CHEBI:68665
)
has role
metabolite (
CHEBI:25212
)
pentalenic acid (
CHEBI:68665
)
is a
5-hydroxy monocarboxylic acid (
CHEBI:37125
)
pentalenic acid (
CHEBI:68665
)
is a
carbotricyclic compound (
CHEBI:38032
)
pentalenic acid (
CHEBI:68665
)
is a
sesquiterpenoid (
CHEBI:26658
)
pentalenic acid (
CHEBI:68665
)
is conjugate acid of
pentalenate (
CHEBI:68649
)
Incoming
pentalenate (
CHEBI:68649
)
is conjugate base of
pentalenic acid (
CHEBI:68665
)
Manual Xref
Database
CPDMETA-13643
MetaCyc
View more database links
Registry Number
Type
Source
5340920
Reaxys Registry Number
Reaxys
Citations
Types
Sources
16681390
PubMed citation
Europe PMC
16755041
PubMed citation
Europe PMC
21081950
PubMed citation
Europe PMC
Last Modified
09 October 2012