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:133840 - yanuthone E
Main
ChEBI Ontology
Automatic Xrefs
Reactions
Pathways
Models
ChEBI Name
yanuthone E
ChEBI ID
CHEBI:133840
Definition
A class I yanuthone that is 22-deacetylyanuthone A in which the primary alcohol has been esterified by condensation with one of the carboxy groups of 3-hydroxy-3-methylglutaric acid.
Stars
This entity has been manually annotated by the ChEBI Team.
Submitter
Julian Brandl
Supplier Information
Download
Molfile
XML
SDF
Find compounds which contain this structure
Find compounds which resemble this structure
Take structure to the Advanced Search
more structures >>
Molfile
Formula
C28H40O8
Net Charge
0
Average Mass
504.613
Monoisotopic Mass
504.27232
InChI
InChI=1S/C28H40O8/c1-
18(2)
8-
6-
9-
19(3)
10-
7-
11-
20(4)
12-
13-
28-
22(29)
14-
21(25(33)
26(28)
36-
28)
17-
35-
24(32)
16-
27(5,34)
15-
23(30)
31/h8,10,12,14,25-
26,33-
34H,6-
7,9,11,13,15-
17H2,1-
5H3,(H,30,31)
/b19-
10+,20-
12+/t25-
,26-
,27?,28+/m1/s1
InChIKey
FNYGZAACUPOPCK-UUISPAEBSA-N
SMILES
C/C(=C\CC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)O)COC(CC(CC(O)=O)(O)C)=O)=O)/CCC=C(C)C
Metabolite of Species
Details
Aspergillus niger ATCC 1015
(NCBI:txid380704)
See:
PubMed
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):
Aspergillus metabolite
Any fungal metabolite produced during a metabolic reaction in the mould,
Aspergillus
.
metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via
meroterpenoid
)
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
yanuthone E (
CHEBI:133840
)
has functional parent
22-deacetylyanuthone A (
CHEBI:133844
)
yanuthone E (
CHEBI:133840
)
has functional parent
3-hydroxy-3-methylglutaric acid (
CHEBI:16831
)
yanuthone E (
CHEBI:133840
)
has role
Aspergillus
metabolite (
CHEBI:76956
)
yanuthone E (
CHEBI:133840
)
is a
class I yanuthone (
CHEBI:133075
)
yanuthone E (
CHEBI:133840
)
is a
dicarboxylic acid monoester (
CHEBI:36244
)
yanuthone E (
CHEBI:133840
)
is a
secondary alcohol (
CHEBI:35681
)
yanuthone E (
CHEBI:133840
)
is a
tertiary alcohol (
CHEBI:26878
)
Incoming
yanuthone D (
CHEBI:133841
)
has functional parent
yanuthone E (
CHEBI:133840
)
yanuthone J (
CHEBI:133838
)
has functional parent
yanuthone E (
CHEBI:133840
)
IUPAC Name
3-
hydroxy-
5-
({(1
R
,2
R
,6
R
)-
2-
hydroxy-
5-
oxo-
6-
[(2
E
,6
E
)-
3,7,11-
trimethyldodeca-
2,6,10-
trien-
1-
yl]-
7-
oxabicyclo[4.1.0]hept-
3-
en-
3-
yl}methoxy)-
3-
methyl-
5-
oxopentanoic acid
Registry Number
Type
Source
8741889
Reaxys Registry Number
Reaxys
Citations
Types
Sources
11031048
PubMed citation
Europe PMC
24684908
PubMed citation
Europe PMC
25293978
PubMed citation
Europe PMC
26468641
PubMed citation
Europe PMC
Last Modified
21 November 2016