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:3188 - Bruceantin
Main
ChEBI Ontology
Automatic Xrefs
Reactions
Pathways
Models
ChEBI Name
Bruceantin
ChEBI ID
CHEBI:3188
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
C28H36O11
Net Charge
0
Average Mass
548.580
Monoisotopic Mass
548.22576
InChI
InChI=1S/C28H36O11/c1-
11(2)
12(3)
7-
17(30)
39-
20-
22-
27-
10-
37-
28(22,25(35)
36-
6)
23(33)
19(32)
21(27)
26(5)
9-
15(29)
18(31)
13(4)
14(26)
8-
16(27)
38-
24(20)
34/h7,11,14,16,19-
23,31-
33H,8-
10H2,1-
6H3/b12-
7+/t14-
,16+,19+,20+,21+,22+,23-
,26-
,27+,28-
/m0/s1
InChIKey
IRQXZTBHNKVIRL-GOTQHHPNSA-N
SMILES
COC(=O)
[C@]
12OC[C@@]
34[C@H]
1[C@@H]
(OC(=O)
\C=C(/C)
C(C)
C)
C(=O)
O[C@@H]
3C[C@H]
1C(C)
=C(O)
C(=O)
C[C@]
1(C)
[C@H]
4[C@@H]
(O)
[C@@H]
2O
ChEBI Ontology
Outgoing
Bruceantin (
CHEBI:3188
)
is a
triterpenoid (
CHEBI:36615
)
Synonym
Source
Bruceantin
KEGG COMPOUND
Manual Xrefs
Databases
C00003699
KNApSAcK
C08749
KEGG COMPOUND
View more database links
Registry Number
Type
Source
41451-75-6
CAS Registry Number
KEGG COMPOUND
Last Modified
28 July 2014