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ChEBI
> Main
CHEBI:197377 - areptin B
Main
ChEBI Ontology
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ChEBI Name
areptin B
ChEBI ID
CHEBI:197377
Definition
A diterpenoid isolated from the aerial parts of
Ajuga reptans
.
Stars
This entity has been manually annotated by the ChEBI Team.
Submitter
Noemi Tejera
Supplier Information
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Molfile
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SDF
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Formula
C29H40O10
Net Charge
0
Average Mass
548.629
Monoisotopic Mass
548.26215
InChI
InChI=1S/C29H40O10/c1-
7-
15(2)
25(33)
38-
20-
12-
21(32)
29(14-
36-
29)
28(13-
35-
17(4)
30)
23(37-
18(5)
31)
10-
16(3)
27(6,24(20)
28)
22-
11-
19-
8-
9-
34-
26(19)
39-
22/h7-
9,16,19-
24,26,32H,10-
14H2,1-
6H3/b15-
7+/t16-
,19-
,20-
,21+,22+,23+,24-
,26+,27-
,28-
,29-
/m1/s1
InChIKey
VHMXRHYBQSWLTN-JHNLQVKESA-N
SMILES
[H]
[C@@]
12C[C@]
([H]
)
(O[C@]
1([H]
)
OC=C2)
[C@@]
1(C)
[C@H]
(C)
C[C@H]
(OC(C)
=O)
[C@]
2(COC(C)
=O)
[C@]
1([H]
)
[C@@H]
(C[C@H]
(O)
[C@]
21CO1)
OC(=O)
C(\C)
=C\C
Metabolite of Species
Details
Ajuga reptans
(NCBI:txid38596)
Found in aerial part
(BTO:0001658)
. 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
areptin B (
CHEBI:197377
)
has role
plant metabolite (
CHEBI:76924
)
areptin B (
CHEBI:197377
)
is a
acetate ester (
CHEBI:47622
)
areptin B (
CHEBI:197377
)
is a
carboxylic ester (
CHEBI:33308
)
areptin B (
CHEBI:197377
)
is a
cyclic acetal (
CHEBI:59770
)
areptin B (
CHEBI:197377
)
is a
diterpenoid (
CHEBI:23849
)
areptin B (
CHEBI:197377
)
is a
furofuran (
CHEBI:47790
)
areptin B (
CHEBI:197377
)
is a
secondary alcohol (
CHEBI:35681
)
areptin B (
CHEBI:197377
)
is a
spiro-epoxide (
CHEBI:133131
)
IUPAC Name
(1
R
,2
S
,4
R
,4a
R
,5
S
,6
R
,8
S
,8a
R
)-
8-
(acetyloxy)-
8a-
[(acetyloxy)methyl]-
2-
hydroxy-
5,6-
dimethyl-
5-
[(2
S
,3a
S
,6a
S
)-
2,3,3a,6a-
tetrahydrofuro[2,3-
b
]furan-
2-
yl]octahydro-
2
H
-
spiro[naphthalene-
1,2'-
oxiran]-
4-
yl (2
E
)-
2-
methylbut-
2-
enoate
Synonym
Source
(11
S
,13
S
,16
S
)-
6α,19-
diacetoxy-
1β [(
E
)-
2-
methyl-
2-
butenoyloxy]-
4α, 18:11, 16:15, 16-
triepoxy
-
neo
-
cleroda-
14-
en-
3β-
ol
ChEBI
Manual Xref
Database
C00040877
KNApSAcK
View more database links
Registry Number
Type
Source
220997-81-9
CAS Registry Number
KNApSAcK
Citation
Type
Source
36904246
PubMed citation
Europe PMC
Last Modified
28 September 2023