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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:28431 - digitogenin
Main
ChEBI Ontology
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ChEBI Name
digitogenin
ChEBI ID
CHEBI:28431
Stars
This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs
CHEBI:4547, CHEBI:23726
Supplier Information
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Molfile
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Formula
C27H44O5
Net Charge
0
Average Mass
448.63526
Monoisotopic Mass
448.31887
InChI
InChI=1S/C27H44O5/c1-
14-
7-
10-
27(31-
13-
14)
15(2)
21-
24(32-
27)
23(30)
22-
17-
6-
5-
16-
11-
19(28)
20(29)
12-
26(16,4)
18(17)
8-
9-
25(21,22)
3/h14-
24,28-
30H,5-
13H2,1-
4H3/t14-
,15+,16+,17-
,18+,19-
,20-
,21+,22-
,23+,24-
,25-
,26+,27-
/m1/s1
InChIKey
COVOPPXLDJVUSC-JPYPKGSXSA-N
SMILES
[H]
[C@@]
12CC[C@]
3([H]
)
[C@]
([H]
)
(CC[C@@]
4(C)
[C@@]
3([H]
)
[C@H]
(O)
[C@]
3([H]
)
O[C@]
5(CC[C@@H]
(C)
CO5)
[C@@H]
(C)
[C@]
43[H]
)
[C@@]
1(C)
C[C@@H]
(O)
[C@H]
(O)
C2
Metabolite of Species
Details
Streptocaulon griffithii
(IPNI:102037-1)
Found in root
(BTO:0001188)
. See:
PubMed
Digitalis purpurea
(NCBI:txid4164)
Found in leaf
(BTO:0000713)
. See:
DOI
Roles Classification
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.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
digitogenin (
CHEBI:28431
)
has parent hydride
(25
R
)-5α-spirostan (
CHEBI:35539
)
digitogenin (
CHEBI:28431
)
has role
plant metabolite (
CHEBI:76924
)
digitogenin (
CHEBI:28431
)
is a
15β-hydroxy steroid (
CHEBI:38090
)
digitogenin (
CHEBI:28431
)
is a
2α-hydroxy steroid (
CHEBI:36858
)
digitogenin (
CHEBI:28431
)
is a
3β-hydroxy steroid (
CHEBI:36836
)
Incoming
digitonin (
CHEBI:27729
)
has functional parent
digitogenin (
CHEBI:28431
)
IUPAC Name
(25
R
)-5α-spirostan-2α,3β,15β-triol
Synonyms
Sources
Digitogenin
KEGG COMPOUND
digitonin aglycon
ChemIDplus
Manual Xrefs
Databases
390462
ChemSpider
C00003573
KNApSAcK
C08896
KEGG COMPOUND
LMST01080004
LIPID MAPS
View more database links
Registry Numbers
Types
Sources
511-34-2
CAS Registry Number
ChemIDplus
94573
Beilstein Registry Number
Beilstein
Citations
Types
Sources
17135046
PubMed citation
Europe PMC
5545780
PubMed citation
Europe PMC
6097588
PubMed citation
Europe PMC
Last Modified
17 August 2021