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ChEBI
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CHEBI:62458 - sophoradiol
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ChEBI Name
sophoradiol
ChEBI ID
CHEBI:62458
Definition
A pentacyclic triterpenoid that is oleanane substituted by hydroxy groups at the 3β and 22β positions and containing a double bond between positions 12 and 13.
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This entity has been manually annotated by the ChEBI Team.
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Formula
C30H50O2
Net Charge
0
Average Mass
442.71680
Monoisotopic Mass
442.38108
InChI
InChI=1S/C30H50O2/c1-
25(2)
17-
20-
19-
9-
10-
22-
28(6)
13-
12-
23(31)
26(3,4)
21(28)
11-
14-
30(22,8)
29(19,7)
16-
15-
27(20,5)
24(32)
18-
25/h9,20-
24,31-
32H,10-
18H2,1-
8H3/t20-
,21-
,22+,23-
,24+,27+,28-
,29+,30+/m0/s1
InChIKey
ZEGUWBQDYDXBNS-FVFJQADASA-N
SMILES
[H]
[C@@]
12CC(C)
(C)
C[C@@H]
(O)
[C@]
1(C)
CC[C@]
1(C)
C2=CC[C@]
2([H]
)
[C@@]
3(C)
CC[C@H]
(O)
C(C)
(C)
[C@]
3([H]
)
CC[C@@]
12C
ChEBI Ontology
Outgoing
sophoradiol (
CHEBI:62458
)
has parent hydride
oleanane (
CHEBI:36481
)
sophoradiol (
CHEBI:62458
)
is a
pentacyclic triterpenoid (
CHEBI:25872
)
sophoradiol (
CHEBI:62458
)
is a
secondary alcohol (
CHEBI:35681
)
IUPAC Name
olean-12-ene-3β,22β-diol
Synonyms
Sources
(3β,22β)-olean-12-ene-3,22-diol
IUPAC
sophoradiol
UniProt
Manual Xref
Database
CPD-7609
MetaCyc
View more database links
Registry Numbers
Types
Sources
3039227
Reaxys Registry Number
Reaxys
6822-47-5
CAS Registry Number
ChemIDplus
Citations
Types
Sources
12951488
PubMed citation
Europe PMC
16478469
PubMed citation
Europe PMC
Last Modified
17 November 2011