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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:17058 - 3-dehydroecdysone
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ChEBI Ontology
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ChEBI Name
3-dehydroecdysone
ChEBI ID
CHEBI:17058
Stars
This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs
CHEBI:1486, CHEBI:11780, CHEBI:19996
Supplier Information
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Formula
C27H42O6
Net Charge
0
Average Mass
462.61878
Monoisotopic Mass
462.29814
InChI
InChI=1S/C27H42O6/c1-
15(20(28)
8-
9-
24(2,3)
32)
16-
7-
11-
27(33)
18-
12-
21(29)
19-
13-
22(30)
23(31)
14-
25(19,4)
17(18)
6-
10-
26(16,27)
5/h12,15-
17,19-
20,23,28,31-
33H,6-
11,13-
14H2,1-
5H3/t15-
,16+,17-
,19-
,20+,23-
,25+,26+,27+/m0/s1
InChIKey
GDSSFVCRVUQMRG-OSCDMYCUSA-N
SMILES
[H]
[C@@]
1(CC[C@@]
2(O)
C3=CC(=O)
[C@]
4([H]
)
CC(=O)
[C@@H]
(O)
C[C@]
4(C)
[C@@]
3([H]
)
CC[C@]
12C)
[C@H]
(C)
[C@H]
(O)
CCC(C)
(C)
O
ChEBI Ontology
Outgoing
3-dehydroecdysone (
CHEBI:17058
)
has functional parent
ecdysone (
CHEBI:16688
)
3-dehydroecdysone (
CHEBI:17058
)
is a
3-oxo steroid (
CHEBI:47788
)
3-dehydroecdysone (
CHEBI:17058
)
is a
secondary α-hydroxy ketone (
CHEBI:2468
)
IUPAC Name
(22
R
)-2β,14,22,25-tetrahydroxy-5β-cholest-7-ene-3,6-dione
Synonyms
Sources
(2beta,5beta,22R)-2,14,22,25-tetrahydroxy-cholest-7-ene-3,6-dione
ChemIDplus
3-Dehydroecdysone
KEGG COMPOUND
3-dehydroecdysone
UniProt
Manual Xref
Database
C02513
KEGG COMPOUND
View more database links
Registry Numbers
Types
Sources
39750-00-0
CAS Registry Number
KEGG COMPOUND
39750-00-0
CAS Registry Number
ChemIDplus
Last Modified
06 February 2018