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> Main
CHEBI:519990 - 12-
epi
-scalarin
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ChEBI Name
12-
epi
-scalarin
ChEBI ID
CHEBI:519990
ChEBI ASCII Name
12-epi-scalarin
Definition
The 12-epimer of scalarin, a metabolite of marine sponges of the genus
Spongia
.
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-VUZQMFHASA-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
Metabolite of Species
Details
Hyattella
(NCBI:txid436463)
Frozen, lyophilized, macerated specimens were repeatedly extracted with CH2Cl2 and MeOH See:
PubMed
Roles Classification
Biological Role
(s):
animal metabolite
Any eukaryotic metabolite produced during a metabolic reaction in animals that include diverse creatures from sponges, insects to mammals.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
12-
epi
-scalarin (
CHEBI:519990
)
has role
animal metabolite (
CHEBI:75767
)
12-
epi
-scalarin (
CHEBI:519990
)
is a
scalarane sesterterpenoid (
CHEBI:59370
)
Incoming
12-
epi
-19-
O
-methylscalarin (
CHEBI:68037
)
has functional parent
12-
epi
-scalarin (
CHEBI:519990
)
12-
epi
-deoxoscalarin (
CHEBI:68041
)
has functional parent
12-
epi
-scalarin (
CHEBI:519990
)
12-
O
-deacetyl-12-
epi
-19-deoxy-21-hydroxyscalarin (
CHEBI:68038
)
has functional parent
12-
epi
-scalarin (
CHEBI:519990
)
12-
O
-deacetyl-19-
O
-methyl-12-
epi
-deoxoscalarin (
CHEBI:68040
)
has functional parent
12-
epi
-scalarin (
CHEBI:519990
)
IUPAC Name
(17a
1
R
)-
12β-
acetoxy-
17a
1
-
hydroxy-
4,4,8,17,17aβ-
pentamethyl-
17a-
homo-
5α-
androst-
16-
ene-
17,17a
1
-
carbolactone
Synonym
Source
12-epi-scalarin
ChEMBL
Citations
Types
Sources
17988093
PubMed citation
ChEMBL
21341710
PubMed citation
Europe PMC
Last Modified
17 March 2014