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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:9629 - tomatidine
Main
ChEBI Ontology
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ChEBI Name
tomatidine
ChEBI ID
CHEBI:9629
Definition
A 3β-hydroxy steroid resulting from the substitution of the 3β-hydrogen of tomatidane by a hydroxy group.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C27H45NO2
Net Charge
0
Average Mass
415.65174
Monoisotopic Mass
415.34503
InChI
InChI=1S/C27H45NO2/c1-
16-
7-
12-
27(28-
15-
16)
17(2)
24-
23(30-
27)
14-
22-
20-
6-
5-
18-
13-
19(29)
8-
10-
25(18,3)
21(20)
9-
11-
26(22,24)
4/h16-
24,28-
29H,5-
15H2,1-
4H3/t16-
,17-
,18-
,19-
,20+,21-
,22-
,23-
,24-
,25-
,26-
,27-
/m0/s1
InChIKey
XYNPYHXGMWJBLV-VXPJTDKGSA-N
SMILES
[H]
[C@@]
12CC[C@]
3([H]
)
[C@]
([H]
)
(CC[C@@]
4(C)
[C@@]
3([H]
)
C[C@]
3([H]
)
O[C@@]
5(CC[C@H]
(C)
CN5)
[C@@H]
(C)
[C@]
43[H]
)
[C@@]
1(C)
CC[C@H]
(O)
C2
ChEBI Ontology
Outgoing
tomatidine (
CHEBI:9629
)
has parent hydride
tomatidane (
CHEBI:36196
)
tomatidine (
CHEBI:9629
)
is a
3β-hydroxy steroid (
CHEBI:36836
)
tomatidine (
CHEBI:9629
)
is a
azaspiro compound (
CHEBI:35624
)
tomatidine (
CHEBI:9629
)
is a
oxaspiro compound (
CHEBI:37948
)
tomatidine (
CHEBI:9629
)
is conjugate base of
tomatidine(1+) (
CHEBI:166999
)
Incoming
tomatidine 3-
O
-β-
D
-glucopyranoside(1+) (
CHEBI:166998
)
has functional parent
tomatidine (
CHEBI:9629
)
tomatine (
CHEBI:9630
)
has functional parent
tomatidine (
CHEBI:9629
)
tomatidine(1+) (
CHEBI:166999
)
is conjugate acid of
tomatidine (
CHEBI:9629
)
IUPAC Name
(22
S
,25
S
)-5α-spirosolan-3β-ol
Synonyms
Sources
(3β,5α,22β,25
S
)-spirosolan-3-ol
NIST Chemistry WebBook
5α-tomatidan-3β-ol
NIST Chemistry WebBook
Tomatidin
ChemIDplus
Tomatidine
KEGG COMPOUND
Manual Xrefs
Databases
C00002267
KNApSAcK
C10826
KEGG COMPOUND
US2770618
Patent
View more database links
Registry Numbers
Types
Sources
77-59-8
CAS Registry Number
KEGG COMPOUND
77-59-8
CAS Registry Number
ChemIDplus
77-59-8
CAS Registry Number
NIST Chemistry WebBook
91747
Reaxys Registry Number
Reaxys
91747
Beilstein Registry Number
Beilstein
Citations
Types
Sources
18544347
PubMed citation
Europe PMC
21357296
PubMed citation
Europe PMC
5704163
PubMed citation
Europe PMC
6056488
PubMed citation
Europe PMC
Last Modified
04 December 2020