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Examples:
iron*
,
InChI=1S/CH4O/c1-2/h2H,1H3
,
caffeine
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ChEBI
> Main
CHEBI:80745 - Isovaltrate
Main
ChEBI Ontology
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ChEBI Name
Isovaltrate
ChEBI ID
CHEBI:80745
Stars
This entity has been manually annotated by a third party.
Supplier Information
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Formula
C22H30O8
Net Charge
0
Average Mass
422.46880
Monoisotopic Mass
422.19407
InChI
InChI=1S/C22H30O8/c1-
12(2)
6-
18(24)
26-
9-
15-
10-
27-
21(30-
19(25)
7-
13(3)
4)
20-
16(15)
8-
17(29-
14(5)
23)
22(20)
11-
28-
22/h8,10,12-
13,17,20-
21H,6-
7,9,11H2,1-
5H3/t17-
,20+,21-
,22+/m0/s1
InChIKey
XLACUABANMZLCJ-KVJIRVJXSA-N
SMILES
CC(C)CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2C1=C[C@H](OC(C)=O)[C@]21CO1
ChEBI Ontology
Outgoing
Isovaltrate (
CHEBI:80745
)
is a
fatty acid ester (
CHEBI:35748
)
Manual Xrefs
Databases
C00010581
KNApSAcK
C16809
KEGG COMPOUND
View more database links
Registry Number
Type
Source
31078-10-1
CAS Registry Number
KEGG COMPOUND