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ChEBI
> Main
CHEBI:68892 - Grahamine C, (rel)-
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ChEBI Name
Grahamine C, (rel)-
ChEBI ID
CHEBI:68892
Definition
A natural product found in
Schizanthus grahamii
.
Stars
This entity has been manually annotated by a third party.
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Formula
C35H46N2O9
Net Charge
0
Average Mass
638.74770
Monoisotopic Mass
638.32033
InChI
InChI=1S/C35H46N2O9/c1-
6-
18(2)
31(39)
45-
27-
15-
21-
13-
23(17-
25(27)
37(21)
5)
44-
32(40)
29-
28(19-
10-
8-
7-
9-
11-
19)
30(35(29,3)
34(42)
43)
33(41)
46-
26-
14-
20-
12-
22(38)
16-
24(26)
36(20)
4/h6-
11,20-
30,38H,12-
17H2,1-
5H3,(H,42,43)
/b18-
6-
/t20-
,21-
,22+,23-
,24+,25+,26+,27+,28?,29?,30?,35?/m0/s1
InChIKey
GASKASBXVJUTPJ-DJJAPDROSA-N
SMILES
[H]
[C@]
12C[C@@H]
(O)
C[C@]
([H]
)
([C@@H]
(C1)
OC(=O)
C1C(C(C(=O)
O[C@H]
3C[C@@]
4([H]
)
C[C@@H]
(OC(=O)
C(\C)
=C/C)
[C@@]
([H]
)
(C3)
N4C)
C1(C)
C(O)
=O)
c1ccccc1)
N2C
Metabolite of Species
Details
Schizanthus grahamii
(NCBI:txid360628)
Found in aerial part
(BTO:0001658)
. Ethanolic extract of dried and powdered aerial parts 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
Grahamine C, (rel)- (
CHEBI:68892
)
has functional parent
tetracarboxylic acid (
CHEBI:35742
)
Grahamine C, (rel)- (
CHEBI:68892
)
has role
metabolite (
CHEBI:25212
)
Grahamine C, (rel)- (
CHEBI:68892
)
is a
organooxygen compound (
CHEBI:36963
)
Synonym
Source
rel-
1-
methyl-
2-
{[(3alpha-
hydroxytropo-
6beta-
yl)oxy]carbonyl}-
4-
{[((6beta-
angeloyloxy)-
3alpha-
yl)oxy]carbonyl}-
3-
phenylcyclobutanecarboxylic acid
ChEBI
Citation
Type
Source
22047009
PubMed citation
Europe PMC
Last Modified
22 September 2014
General Comment
2014-10-17
Suggested Classification: ISA:tropane alkaloid(CHEBI:37332); ISA:fatty acid ester(CHEBI:35748); ISA:benzenes(CHEBI:22712); ISA:N-alkylpyrrolidine(CHEBI:46775); ISA:piperidines(CHEBI:26151); ISA:enol ether(CHEBI:47985); ISA:enone(CHEBI:51689); ISA:enoate ester(CHEBI:51702); ISA:secondary alcohol(CHEBI:35681); ISA:tertiary amine(CHEBI:32876); ISA:organic hydroxy compound(CHEBI:33822); ISA:carboxylic acid(CHEBI:33575); ISA:organonitrogen compound(CHEBI:35352); ISA:ether(CHEBI:25698); ISA:carbonyl compound(CHEBI:36586);