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CHEBI:68952 - klymollin B
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ChEBI Name
klymollin B
ChEBI ID
CHEBI:68952
Definition
An eunicellin diterpenoid isolated from the soft coral
Klyxum molle
. It is the
C
-7 epimer of Klymollin A.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C26H39ClO9
Net Charge
0
Average Mass
531.03500
Monoisotopic Mass
530.22826
InChI
InChI=1S/C26H39ClO9/c1-
12(2)
19-
20-
21(26(32,11-
27)
24(34-
15(5)
29)
22(19)
33-
14(4)
28)
18-
10-
13(3)
17(31)
8-
9-
25(7,23(20)
35-
18)
36-
16(6)
30/h12-
13,18-
24,32H,8-
11H2,1-
7H3/t13-
,18+,19+,20+,21+,22-
,23+,24-
,25+,26+/m0/s1
InChIKey
OMJLKRAICPGFIA-CTRDELQLSA-N
SMILES
CC(C)
[C@@H]
1[C@H]
2[C@H]
3O[C@H]
(C[C@H]
(C)
C(=O)
CC[C@@]
3(C)
OC(C)
=O)
[C@H]
2[C@]
(O)
(CCl)
[C@@H]
(OC(C)
=O)
[C@H]
1OC(C)
=O
Metabolite of Species
Details
Klyxum molle
(WORMS:290254)
Ethyl acetate extract of minced frozen bodies See:
PubMed
Roles Classification
Biological Role
(s):
coral metabolite
Any animal metabolite produced during a metabolic reaction in corals (marine invertebrates).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
klymollin B (
CHEBI:68952
)
has role
coral metabolite (
CHEBI:76498
)
klymollin B (
CHEBI:68952
)
is a
acetate ester (
CHEBI:47622
)
klymollin B (
CHEBI:68952
)
is a
cyclic ketone (
CHEBI:3992
)
klymollin B (
CHEBI:68952
)
is a
eunicellin diterpenoid (
CHEBI:76257
)
klymollin B (
CHEBI:68952
)
is a
macrocycle (
CHEBI:51026
)
klymollin B (
CHEBI:68952
)
is a
organochlorine compound (
CHEBI:36683
)
klymollin B (
CHEBI:68952
)
is a
oxacycle (
CHEBI:38104
)
IUPAC Name
(1
R
,2
S
,3
S
,4
R
,4a
R
,5
R
,6
R
,10
S
,12
R
,12a
S
)-
1-
(chloromethyl)-
1-
hydroxy-
6,10-
dimethyl-
9-
oxo-
4-
(propan-
2-
yl)tetradecahydro-
5,12-
epoxybenzo[10]annulene-
2,3,6-
triyl triacetate
Registry Number
Type
Source
22123641
Reaxys Registry Number
Reaxys
Citation
Type
Source
22004052
PubMed citation
Europe PMC
Last Modified
27 November 2013