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:132788 - paeoniflorigenone
Main
ChEBI Ontology
Automatic Xrefs
Reactions
Pathways
Models
ChEBI Name
paeoniflorigenone
ChEBI ID
CHEBI:132788
Definition
A terpenoid with formula C
17
H
18
O
6
, isolated from several species of
Paeoniae
.
Stars
This entity has been manually annotated by the ChEBI Team.
Submitter
qingping liu
Secondary ChEBI IDs
CHEBI:69582
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
C17H18O6
Net Charge
0
Average Mass
318.322
Monoisotopic Mass
318.11034
InChI
InChI=1S/C17H18O6/c1-
16-
8-
13(18)
11-
7-
17(16,20)
23-
15(22-
16)
12(11)
9-
21-
14(19)
10-
5-
3-
2-
4-
6-
10/h2-
6,11-
12,15,20H,7-
9H2,1H3/t11-
,12-
,15+,16+,17-
/m1/s1
InChIKey
BANPEMKDTXIFRE-LQPBRMSDSA-N
SMILES
C1([C@@]2(C[C@@]3([C@](C1)(O[C@@](O3)([C@@H]2COC(C=4C=CC=CC4)=O)[H])C)O)[H])=O
Metabolite of Species
Details
Paeonia lactiflora
(NCBI:txid35924)
Found in root
(BTO:0001188)
. See:
PubMed
Paeonia clusii
(NCBI:txid40705)
Found in root
(BTO:0001188)
. See:
PubMed
Paeonia suffruticosa
(NCBI:txid45171)
Found in bark
(BTO:0001301)
. See:
PubMed
Paeonia rockii
subsp.
rockii
(NCBI:txid459179)
Found in root
(BTO:0001188)
. Isolated from chloroform soluble extract of air-dried and powdered roots See:
PubMed
Roles Classification
Biological Role
(s):
plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
Application
(s):
neuromuscular agent
A drug used for its actions on skeletal muscle.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
paeoniflorigenone (
CHEBI:132788
)
has role
neuromuscular agent (
CHEBI:51372
)
paeoniflorigenone (
CHEBI:132788
)
has role
plant metabolite (
CHEBI:76924
)
paeoniflorigenone (
CHEBI:132788
)
is a
alicyclic ketone (
CHEBI:36132
)
paeoniflorigenone (
CHEBI:132788
)
is a
benzoate ester (
CHEBI:36054
)
paeoniflorigenone (
CHEBI:132788
)
is a
bridged compound (
CHEBI:35990
)
paeoniflorigenone (
CHEBI:132788
)
is a
cyclic acetal (
CHEBI:59770
)
paeoniflorigenone (
CHEBI:132788
)
is a
lactol (
CHEBI:38131
)
paeoniflorigenone (
CHEBI:132788
)
is a
monoterpenoid (
CHEBI:25409
)
IUPAC Name
[(2
S
,3a
R
,5
R
,7a
S
,8
S
)-
3a-
hydroxy-
7a-
methyl-
6-
oxohexahydro-
2
H
-
2,5-
methano-
1,3-
benzodioxol-
8-
yl]methyl benzoate
Synonym
Source
(+)-Paeoniflorigenone
KNApSAcK
Manual Xrefs
Databases
C00010954
KNApSAcK
C17453
KEGG COMPOUND
View more database links
Registry Numbers
Types
Sources
7042298
Reaxys Registry Number
Reaxys
80454-42-8
CAS Registry Number
ChemIDplus
Citations
Types
Sources
12064719
PubMed citation
Europe PMC
17260795
PubMed citation
Europe PMC
19772486
PubMed citation
Europe PMC
20824965
PubMed citation
Europe PMC
21954959
PubMed citation
Europe PMC
23738461
PubMed citation
Europe PMC
24956818
PubMed citation
Europe PMC
6471620
PubMed citation
Europe PMC
6521072
PubMed citation
Europe PMC
8717280
PubMed citation
Europe PMC
9548873
PubMed citation
Europe PMC
Last Modified
17 January 2017