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:5995 - Isochlorogenic acid b
Main
ChEBI Ontology
Automatic Xrefs
Reactions
Pathways
Models
ChEBI Name
Isochlorogenic acid b
ChEBI ID
CHEBI:5995
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
C25H24O12
Net Charge
0
Average Mass
516.452
Monoisotopic Mass
516.12678
InChI
InChI=1S/C25H24O12/c26-
15-
5-
1-
13(9-
17(15)
28)
3-
7-
21(31)
36-
20-
12-
25(35,24(33)
34)
11-
19(30)
23(20)
37-
22(32)
8-
4-
14-
2-
6-
16(27)
18(29)
10-
14/h1-
10,19-
20,23,26-
30,35H,11-
12H2,(H,33,34)
/b7-
3+,8-
4+/t19-
,20-
,23-
,25+/m1/s1
InChIKey
UFCLZKMFXSILNL-PSEXTPKNSA-N
SMILES
[C@@H]1([C@@H](C[C@@](C(O)=O)(O)C[C@H]1O)OC(/C=C/C=2C=C(C(O)=CC2)O)=O)OC(/C=C/C=3C=C(C(O)=CC3)O)=O
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):
plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
(via
quinic acid
)
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
Isochlorogenic acid b (
CHEBI:5995
)
is a
quinic acid (
CHEBI:26493
)
Synonyms
Sources
3,4-Dicaffeoylquinic acid
KNApSAcK
Isochlorogenic acid b
KEGG COMPOUND
Manual Xrefs
Databases
C00002751
KNApSAcK
C10468
KEGG COMPOUND
HMDB0030705
HMDB
View more database links
Registry Number
Type
Source
14534-61-3
CAS Registry Number
KEGG COMPOUND
Last Modified
22 June 2018