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:66450 - Scutebarbatine J(rel)
Main
ChEBI Ontology
Automatic Xrefs
Reactions
Pathways
Models
ChEBI Name
Scutebarbatine J(rel)
ChEBI ID
CHEBI:66450
Definition
A natural product found in
Scutellaria barbata
.
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
C30H41NO8
Net Charge
0
Average Mass
543.64840
Monoisotopic Mass
543.28322
InChI
InChI=1S/C30H41NO8/c1-
5-
34-
25-
14-
21-
13-
23(38-
27(21)
39-
25)
28(4)
18(2)
12-
24(37-
26(33)
20-
8-
7-
11-
31-
15-
20)
30(17-
35-
19(3)
32)
22(28)
9-
6-
10-
29(30)
16-
36-
29/h7-
8,11,15,18,21-
25,27H,5-
6,9-
10,12-
14,16-
17H2,1-
4H3/t18-
,21+,22-
,23+,24+,25+,27-
,28+,29+,30+/m1/s1
InChIKey
QKISVSHUNJJKNY-CZIZJKDCSA-N
SMILES
[H]
[C@]
12C[C@@H]
(OCC)
O[C@@]
1([H]
)
O[C@@]
([H]
)
(C2)
[C@@]
1(C)
[C@H]
(C)
C[C@H]
(OC(=O)
c2cccnc2)
[C@]
2(COC(C)
=O)
[C@]
1([H]
)
CCC[C@]
21CO1
Metabolite of Species
Details
Scutellaria barbata
(NCBI:txid396367)
Found in aerial part
(BTO:0001658)
. 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):
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
Scutebarbatine J(rel) (
CHEBI:66450
)
has role
metabolite (
CHEBI:25212
)
Scutebarbatine J(rel) (
CHEBI:66450
)
is a
aromatic carboxylic acid (
CHEBI:33859
)
Scutebarbatine J(rel) (
CHEBI:66450
)
is a
pyridines (
CHEBI:26421
)
Citation
Type
Source
18239311
PubMed citation
Europe PMC
Last Modified
22 September 2014
General Comment
2014-10-17
Suggested Classification: ISA:furofuran(CHEBI:47790); ISA:oxolanes(CHEBI:26912); ISA:enol ether(CHEBI:47985); ISA:enone(CHEBI:51689); ISA:carboxylic ester(CHEBI:33308); ISA:epoxide(CHEBI:32955); ISA:monocarboxylic acid(CHEBI:25384); ISA:ether(CHEBI:25698); ISA:organonitrogen compound(CHEBI:35352); ISA:acetal(CHEBI:59769); ISA:carbonyl compound(CHEBI:36586);