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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:44597 -
all
-
trans
-4-oxoretinol
Main
ChEBI Ontology
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ChEBI Name
all
-
trans
-4-oxoretinol
ChEBI ID
CHEBI:44597
ChEBI ASCII Name
all-trans-4-oxoretinol
Definition
A retinoid that is
all
-
trans
-retinol in which the hydrogens at position 4 have been replaced by an oxo group.
Stars
This entity has been manually annotated by the ChEBI Team.
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Molfile
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Molfile
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Formula
C20H28O2
Net Charge
0
Average Mass
300.436
Monoisotopic Mass
300.20893
InChI
InChI=1S/C20H28O2/c1-
15(7-
6-
8-
16(2)
12-
14-
21)
9-
10-
18-
17(3)
19(22)
11-
13-
20(18,4)
5/h6-
10,12,21H,11,13-
14H2,1-
5H3/b8-
6+,10-
9+,15-
7+,16-
12+
InChIKey
PLIUCYCUYQIBDZ-RMWYGNQTSA-N
SMILES
C1(=C(C(CCC1(C)C)=O)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C
Roles Classification
Application
(s):
antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
all
-
trans
-4-oxoretinol (
CHEBI:44597
)
has functional parent
all
-
trans
-retinol (
CHEBI:17336
)
all
-
trans
-4-oxoretinol (
CHEBI:44597
)
has role
antineoplastic agent (
CHEBI:35610
)
all
-
trans
-4-oxoretinol (
CHEBI:44597
)
is a
cyclic ketone (
CHEBI:3992
)
all
-
trans
-4-oxoretinol (
CHEBI:44597
)
is a
enone (
CHEBI:51689
)
all
-
trans
-4-oxoretinol (
CHEBI:44597
)
is a
primary allylic alcohol (
CHEBI:134394
)
all
-
trans
-4-oxoretinol (
CHEBI:44597
)
is a
retinoid (
CHEBI:26537
)
IUPAC Name
4-oxoretinol
Synonyms
Sources
4-ketoretinol
ChemIDplus
4-oxo-ROL
ChEBI
4-oxoretinol
ChemIDplus
all
-
trans
-4-oxoretinol
UniProt
all
-
trans
-4-oxoretinol
ChEBI
Manual Xrefs
Databases
C16683
KEGG COMPOUND
DB02699
DrugBank
HMDB0012329
HMDB
OXR
PDBeChem
US6150421
Patent
View more database links
Registry Numbers
Types
Sources
14831438
Note: (2018-02-01) Structure in Reaxys does not match the name.
Reaxys Registry Number
Reaxys
62702-55-0
CAS Registry Number
ChemIDplus
Citations
Types
Sources
10415093
PubMed citation
Europe PMC
10557354
PubMed citation
Europe PMC
15817863
PubMed citation
Europe PMC
17943179
PubMed citation
Europe PMC
18006143
PubMed citation
Europe PMC
19492420
PubMed citation
Europe PMC
24662164
PubMed citation
Europe PMC
8643497
PubMed citation
Europe PMC
9377581
PubMed citation
Europe PMC
9581846
PubMed citation
Europe PMC
Last Modified
11 June 2019