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ChEBI
> Main
CHEBI:65486 - betulin di(3-carboxybutanoate)
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ChEBI Name
betulin di(3-carboxybutanoate)
ChEBI ID
CHEBI:65486
Definition
A pentacyclic triterpenoid that is betulin acylated at positions O-3 and O-28 by 3-carboxybutanoyl groups. It is isolated from
Syzygium claviflorum
.
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This entity has been manually annotated by the ChEBI Team.
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Formula
C40H62O8
Net Charge
0
Average Mass
670.91550
Monoisotopic Mass
670.44447
InChI
InChI=1S/C40H62O8/c1-
23(2)
26-
12-
17-
40(22-
47-
31(41)
20-
24(3)
34(43)
44)
19-
18-
38(8)
27(33(26)
40)
10-
11-
29-
37(7)
15-
14-
30(48-
32(42)
21-
25(4)
35(45)
46)
36(5,6)
28(37)
13-
16-
39(29,38)
9/h24-
30,33H,1,10-
22H2,2-
9H3,(H,43,44)
(H,45,46)
/t24?,25?,26-
,27+,28-
,29+,30-
,33+,37-
,38+,39+,40+/m0/s1
InChIKey
WFCWZNNEFSCJLR-KPSWSAGWSA-N
SMILES
[H]
[C@]
12CC[C@]
3([H]
)
[C@@]
4(C)
CC[C@H]
(OC(=O)
CC(C)
C(O)
=O)
C(C)
(C)
[C@]
4([H]
)
CC[C@@]
3(C)
[C@]
1(C)
CC[C@]
1(CC[C@@H]
(C(C)
=C)
[C@]
21[H]
)
COC(=O)
CC(C)
C(O)
=O
Metabolite of Species
Details
Syzygium claviflorum
(NCBI:txid219860)
Found in leaf
(BTO:0000713)
. See:
PubMed
Roles Classification
Biological Role
(s):
metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
betulin di(3-carboxybutanoate) (
CHEBI:65486
)
has functional parent
betulin (
CHEBI:3086
)
betulin di(3-carboxybutanoate) (
CHEBI:65486
)
has role
metabolite (
CHEBI:25212
)
betulin di(3-carboxybutanoate) (
CHEBI:65486
)
is a
pentacyclic triterpenoid (
CHEBI:25872
)
IUPAC Name
4,4'-[(3β)-lup-20(29)-ene-3,28-diylbis(oxy)]bis(2-methyl-4-oxobutanoic acid)
Synonym
Source
betulin diester
ChEBI
Last Modified
22 February 2013