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> Main
CHEBI:132928 - methyl (+)-pentacycloanammoxate
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ChEBI Name
methyl (+)-pentacycloanammoxate
ChEBI ID
CHEBI:132928
Definition
A fatty acid methyl ester resulting from the formal condensation of the carboxy group of (+)-pentacycloanammoxic acid with methanol.
Stars
This entity has been manually annotated by the ChEBI Team.
Submitter
mbuss
Supplier Information
Download
Molfile
XML
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Molfile
Formula
C21H32O2
Net Charge
0
Average Mass
316.478
Monoisotopic Mass
316.24023
InChI
InChI=1S/C21H32O2/c1-
23-
16(22)
8-
6-
4-
2-
3-
5-
7-
12-
11-
15-
17(12)
21-
19-
14-
10-
9-
13(14)
18(19)
20(15)
21/h12-
15,17-
21H,2-
11H2,1H3/t12-
,13-
,14+,15-
,17+,18+,19-
,20-
,21+/m0/s1
InChIKey
KEHCOLZYLZEADP-RRKMFVJESA-N
SMILES
[C@@]
12([C@]
3([C@@]
([C@]
1([C@@]
4(CC[C@]
24[H]
)
[H]
)
[H]
)
([C@]
5([C@@]
3(C[C@@H]
5CCCCCCCC(OC)
=O)
[H]
)
[H]
)
[H]
)
[H]
)
[H]
Roles Classification
Chemical Role
(s):
Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Br
o
nsted base).
(via
oxoacid
)
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
methyl (+)-pentacycloanammoxate (
CHEBI:132928
)
has functional parent
(+)-pentacycloanammoxic acid (
CHEBI:132927
)
methyl (+)-pentacycloanammoxate (
CHEBI:132928
)
has functional parent
octanoic acid (
CHEBI:28837
)
methyl (+)-pentacycloanammoxate (
CHEBI:132928
)
is a
carbocyclic fatty acid (
CHEBI:35744
)
methyl (+)-pentacycloanammoxate (
CHEBI:132928
)
is a
fatty acid methyl ester (
CHEBI:4986
)
methyl (+)-pentacycloanammoxate (
CHEBI:132928
)
is a
ladderane (
CHEBI:85034
)
IUPAC Name
methyl 8-
[(1
S
,2
R
,3
R
,4
S
,6
S
,7
S
,8
S
,9
S
,12
R
)-
pentacyclo[6.4.0.0
2,7
.0
3,6
.0
9,12
]dodecan-
4-
yl]octanoate
Synonyms
Sources
(+)-pentacycloanammoxic acid methyl ester
ChEBI
C20-[5]-ladderane fatty acid methyl ester
ChEBI
methyl 8-
(pentacyclo[6.4.0.0
2,7
.0
3,6
.0
9,12
]dodec-
4-
yl)octanoate
ChEBI
methyl pentacycloanammoxate
ChEBI
pentacycloanammoxic acid methyl ester
ChEBI
Citation
Type
Source
16522072
PubMed citation
Europe PMC
Last Modified
28 February 2018
General Comment
2018-02-28
For enantioselective synthesis, see Enantioselective Chemical Synthesis: Methods, Logic, and Practice by Elias J. Corey, Laszlo Kurti (Elsevier, 2013).