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> Main
CHEBI:59361 - scalarin
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ChEBI Ontology
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ChEBI Name
scalarin
ChEBI ID
CHEBI:59361
Definition
A scalarane sesterterpenoid lactone, a metabolite of marine sponges of the family Thorectidae (order dictyoceratida).
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C27H40O5
Net Charge
0
Average Mass
444.60350
Monoisotopic Mass
444.28757
InChI
InChI=1S/C27H40O5/c1-
15(28)
31-
20-
14-
19-
25(4)
12-
7-
11-
24(2,3)
17(25)
10-
13-
26(19,5)
18-
9-
8-
16-
21(27(18,20)
6)
23(30)
32-
22(16)
29/h8,17-
21,23,30H,7,9-
14H2,1-
6H3/t17-
,18-
,19+,20-
,21+,23+,25-
,26-
,27+/m0/s1
InChIKey
VLFJWLVMFJQJEU-HWOCEHATSA-N
SMILES
[H]
[C@@]
12CC[C@]
3(C)
[C@]
([H]
)
(C[C@H]
(OC(C)
=O)
[C@@]
4(C)
[C@@]
3([H]
)
CC=C3C(=O)
O[C@@H]
(O)
[C@]
43[H]
)
[C@@]
1(C)
CCCC2(C)
C
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
scalarin (
CHEBI:59361
)
has role
metabolite (
CHEBI:25212
)
scalarin (
CHEBI:59361
)
is a
scalarane sesterterpenoid (
CHEBI:59370
)
IUPAC Name
(17a
1
R
)-
12α-
acetoxy-
17a
1
-
hydroxy-
4,4,8,17,17aβ-
pentamethyl-
17a-
homo-
5α-
androst-
16-
ene-
17,17a
1
-
carbolactone
Synonym
Source
(19
R
)-12α-acetyloxy-19-hydroxy-5α-scalarane-20,19-carbolactone
ChEBI
Registry Number
Type
Source
2824619
Beilstein Registry Number
Beilstein
Last Modified
06 May 2010