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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:543841 - dihydrocubebin
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ChEBI Ontology
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ChEBI Name
dihydrocubebin
ChEBI ID
CHEBI:543841
Definition
A glycol that is butane-1,4-diol substituted at the 2- and 3-positions by (1,3-benzodioxol-5-yl)methyl groups (the
R
,
R
-configuration).
Stars
This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs
CHEBI:4561, CHEBI:568541, CHEBI:582189
Supplier Information
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Molfile
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Molfile
Molfile
Formula
C20H22O6
Net Charge
0
Average Mass
358.38510
Monoisotopic Mass
358.14164
InChI
InChI=1S/C20H22O6/c21-
9-
15(5-
13-
1-
3-
17-
19(7-
13)
25-
11-
23-
17)
16(10-
22)
6-
14-
2-
4-
18-
20(8-
14)
26-
12-
24-
18/h1-
4,7-
8,15-
16,21-
22H,5-
6,9-
12H2/t15-
,16-
/m0/s1
InChIKey
JKCVMTYNARDGET-HOTGVXAUSA-N
SMILES
OC[C@H](Cc1ccc2OCOc2c1)[C@H](CO)Cc1ccc2OCOc2c1
ChEBI Ontology
Outgoing
dihydrocubebin (
CHEBI:543841
)
is a
benzodioxoles (
CHEBI:38298
)
dihydrocubebin (
CHEBI:543841
)
is a
butanediols (
CHEBI:22944
)
dihydrocubebin (
CHEBI:543841
)
is a
glycol (
CHEBI:13643
)
dihydrocubebin (
CHEBI:543841
)
is a
lignan (
CHEBI:25036
)
IUPAC Name
(2
R
,3
R
)-2,3-bis(1,3-benzodioxol-5-ylmethyl)butane-1,4-diol
Synonyms
Sources
(-)-dihydrocubebin
ChEMBL
Dihydrocubebin
KEGG COMPOUND
dihydrocubebin
ChEMBL
Manual Xrefs
Databases
C00002599
KNApSAcK
C10558
KEGG COMPOUND
View more database links
Registry Numbers
Types
Sources
24563-03-9
CAS Registry Number
KEGG COMPOUND
24563-03-9
CAS Registry Number
ChemIDplus
96570
Beilstein Registry Number
Beilstein
Citations
Types
Sources
15679319
PubMed citation
ChEMBL
16038539
PubMed citation
ChEMBL
18570470
PubMed citation
ChEMBL
Last Modified
21 January 2015