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> Main
CHEBI:3443 - caryoptin
Main
ChEBI Ontology
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ChEBI Name
caryoptin
ChEBI ID
CHEBI:3443
Definition
A diterpenoid isolated from
Caryopteris divaricata
.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C26H36O9
Net Charge
0
Average Mass
492.55860
Monoisotopic Mass
492.23593
InChI
InChI=1S/C26H36O9/c1-
14-
10-
22(34-
17(4)
29)
25(12-
31-
15(2)
27)
19(6-
7-
20(33-
16(3)
28)
26(25)
13-
32-
26)
24(14,5)
21-
11-
18-
8-
9-
30-
23(18)
35-
21/h8-
9,14,18-
23H,6-
7,10-
13H2,1-
5H3/t14-
,18-
,19-
,20-
,21+,22+,23+,24+,25+,26+/m0/s1
InChIKey
QVORLEZTALRJNW-JYGGJEPESA-N
SMILES
C[C@H]
1C[C@@H]
(OC(C)
=O)
[C@@]
2(COC(C)
=O)
[C@@H]
(CC[C@H]
(OC(C)
=O)
[C@]
22CO2)
[C@]
1(C)
[C@H]
1C[C@@H]
2C=CO[C@@H]
2O1
Metabolite of Species
Details
Caryopteris divaricata
(NCBI:txid54463)
See:
DOI
Roles Classification
Biological Role
(s):
plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
caryoptin (
CHEBI:3443
)
has role
plant metabolite (
CHEBI:76924
)
caryoptin (
CHEBI:3443
)
is a
acetate ester (
CHEBI:47622
)
caryoptin (
CHEBI:3443
)
is a
cyclic acetal (
CHEBI:59770
)
caryoptin (
CHEBI:3443
)
is a
diterpenoid (
CHEBI:23849
)
caryoptin (
CHEBI:3443
)
is a
furofuran (
CHEBI:47790
)
caryoptin (
CHEBI:3443
)
is a
spiro-epoxide (
CHEBI:133131
)
IUPAC Name
(1
R
,2
S
,4a
S
,5
R
,6
S
,8
R
,8a
S
)-
8a-
[(acetyloxy)methyl]-
5,6-
dimethyl-
5-
[(2
R
,3a
R
,6a
R
)-
2,3,3a,6a-
tetrahydrofuro[2,3-
b
]furan-
2-
yl]octahydro-
2
H
-
spiro[naphthalene-
1,2'-
oxirane]-
2,8-
diyl diacetate
Manual Xrefs
Databases
C00003411
KNApSAcK
C09070
KEGG COMPOUND
View more database links
Registry Numbers
Types
Sources
1336428
Reaxys Registry Number
Reaxys
50645-63-1
CAS Registry Number
KEGG COMPOUND
Last Modified
24 August 2016