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:91270 - viteagnusin I
Main
ChEBI Ontology
Automatic Xrefs
Reactions
Pathways
Models
ChEBI Name
viteagnusin I
ChEBI ID
CHEBI:91270
Definition
A labdane diterpenoid that is isolated from the fruits of
Vitex agnus-castus
.
Stars
This entity has been manually annotated by the ChEBI Team.
Submitter
Kristian Axelsen
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
C22H34O6
Net Charge
0
Average Mass
394.503
Monoisotopic Mass
394.23554
InChI
InChI=1S/C22H34O6/c1-
13-
11-
16(27-
14(2)
23)
18-
20(3,4)
8-
6-
9-
21(18,5)
22(13,26)
10-
7-
15-
12-
17(24)
28-
19(15)
25/h12-
13,16,18-
19,25-
26H,6-
11H2,1-
5H3/t13-
,16-
,18+,19?,21+,22-
/m1/s1
InChIKey
ZHDFOHJIRGVVGC-XEBAKSHNSA-N
SMILES
C(CC1=CC(OC1O)=O)[C@]2([C@@H](C[C@H]([C@]3(C(CCC[C@@]32C)(C)C)[H])OC(=O)C)C)O
Metabolite of Species
Details
Vitex agnus-castus
(NCBI:txid54477)
Found in fruit
(BTO:0000486)
. 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.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
viteagnusin I (
CHEBI:91270
)
has role
plant metabolite (
CHEBI:76924
)
viteagnusin I (
CHEBI:91270
)
is a
acetate ester (
CHEBI:47622
)
viteagnusin I (
CHEBI:91270
)
is a
butenolide (
CHEBI:50523
)
viteagnusin I (
CHEBI:91270
)
is a
carbobicyclic compound (
CHEBI:36785
)
viteagnusin I (
CHEBI:91270
)
is a
labdane diterpenoid (
CHEBI:36770
)
viteagnusin I (
CHEBI:91270
)
is a
lactol (
CHEBI:38131
)
viteagnusin I (
CHEBI:91270
)
is a
tertiary alcohol (
CHEBI:26878
)
IUPAC Name
(1
R
,3
R
,4
R
,4a
S
,8a
S
)-
4-
hydroxy-
4-
[2-
(2-
hydroxy-
5-
oxo-
2,5-
dihydrofuran-
3-
yl)ethyl]-
3,4a,8,8-
tetramethyldecahydronaphthalen-
1-
yl acetate
Registry Number
Type
Source
21884257
Reaxys Registry Number
Reaxys
Citation
Type
Source
21163339
PubMed citation
SUBMITTER
Last Modified
19 April 2016