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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:70548 - simplexin
Main
ChEBI Ontology
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ChEBI Name
simplexin
ChEBI ID
CHEBI:70548
Stars
This entity has been manually annotated by a third party.
Secondary ChEBI IDs
CHEBI:9148
Supplier Information
Download
Molfile
XML
SDF
Find compounds which contain this structure
Find compounds which resemble this structure
Take structure to the Advanced Search
Formulae
C30H44O8
C30H44O8
Net Charge
0
Average Mass
532.66560
Monoisotopic Mass
532.30362
InChI
InChI=1S/C30H44O8/c1-
6-
7-
8-
9-
10-
11-
12-
13-
28-
36-
23-
21-
24-
27(16-
31,35-
24)
25(33)
29(34)
20(14-
18(4)
22(29)
32)
30(21,38-
28)
19(5)
15-
26(23,37-
28)
17(2)
3/h14,19-
21,23-
25,31,33-
34H,2,6-
13,15-
16H2,1,3-
5H3/t19-
,20-
,21-
,23-
,24+,25-
,26-
,27+,28?,29-
,30+/m1/s1
InChIKey
JAQJQYMDHBSCKO-ARLDKPGKSA-N
SMILES
[H]
[C@@]
12O[C@]
1(CO)
[C@@H]
(O)
[C@]
1(O)
C(=O)
C(C)
=C[C@@]
1([H]
)
[C@]
13O[C@@]
4(CCCCCCCCC)
O[C@H]
([C@]
21[H]
)
[C@]
(C[C@H]
3C)
(O4)
C(C)
=C
Metabolite of Species
Details
Pimelea elongata
(IPNI:74472-3)
Found in foliage leaf
(PO:0009025)
. Airdried and milled foliage and root were soaked in 90% MeOH and extracted with MeOH See:
PubMed
Pimelea elongata
(IPNI:74472-3)
Found in root
(BTO:0001188)
. Airdried and milled foliage and root were soaked in 90% MeOH and extracted with MeOH See:
PubMed
Pimelea trichostachya
(NCBI:txid360599)
See:
PubMed
Pimelea simplex
(NCBI:txid746341)
See:
PubMed
Pimelea simplex
subsp.
continua
(NCBI:txid746342)
See:
PubMed
Pimelea simplex
subsp.
simplex
(NCBI:txid746343)
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
simplexin (
CHEBI:70548
)
has role
metabolite (
CHEBI:25212
)
simplexin (
CHEBI:70548
)
is a
organic molecular entity (
CHEBI:50860
)
Synonyms
Sources
daphnopsis factor R3
ChEBI
pimelea factor P1
ChEBI
Simplexin
KEGG COMPOUND
wikstrotoxin D
ChEBI
Manual Xrefs
Databases
C00003482
KNApSAcK
C09185
KEGG COMPOUND
View more database links
Registry Numbers
Types
Sources
1404-62-2
CAS Registry Number
KEGG COMPOUND
1404-62-2
CAS Registry Number
ChemIDplus
Citation
Type
Source
21049973
PubMed citation
Europe PMC
Last Modified
28 July 2014