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:69665 - Ligraminol C
Main
ChEBI Ontology
Automatic Xrefs
Reactions
Pathways
Models
ChEBI Name
Ligraminol C
ChEBI ID
CHEBI:69665
Definition
A natural product found in
Acorus gramineus
.
Stars
This entity has been manually annotated by a third party.
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
C23H28O6
Net Charge
0
Average Mass
400.46480
Monoisotopic Mass
400.18859
InChI
InChI=1S/C23H28O6/c1-
7-
8-
17-
9-
11-
20(21(13-
17)
26-
5)
28-
15(2)
23(29-
16(3)
24)
18-
10-
12-
19(25-
4)
22(14-
18)
27-
6/h7-
15,23H,1-
6H3/b8-
7-
/t15-
,23+/m1/s1
InChIKey
PYVVKTYHVHGNMI-ZJTDORCHSA-N
SMILES
COc1ccc(cc1OC)[C@@H](OC(C)=O)[C@@H](C)Oc1ccc(cc1OC)\C=C/C
Metabolite of Species
Details
Acorus gramineus
(NCBI:txid55184)
Found in rhizome
(BTO:0001181)
. 80% aqueous methanolic extract of rhizomes. See:
PubMed
Roles Classification
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
Ligraminol C (
CHEBI:69665
)
has functional parent
benzyl alcohol (
CHEBI:17987
)
Ligraminol C (
CHEBI:69665
)
has role
metabolite (
CHEBI:25212
)
Ligraminol C (
CHEBI:69665
)
is a
carboxylic ester (
CHEBI:33308
)
Citation
Type
Source
21936523
PubMed citation
Europe PMC
Last Modified
22 September 2014
General Comment
2014-10-17
Suggested Classification: ISA:benzyl ether(CHEBI:59859); ISA:alkylbenzene(CHEBI:38976); ISA:olefinic compound(CHEBI:78840); ISA:methoxybenzene(CHEBI:51683); ISA:styrenes(CHEBI:26799); ISA:aromatic ether(CHEBI:35618); ISA:carboxylic ester(CHEBI:33308); ISA:polyol(CHEBI:26191); ISA:organic heterocyclic compound(CHEBI:24532); ISA:organonitrogen compound(CHEBI:35352); ISA:carbonyl compound(CHEBI:36586);