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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:6995 - morellin
Main
ChEBI Ontology
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ChEBI Name
morellin
ChEBI ID
CHEBI:6995
Definition
An organic heterohexacyclic compound that is the major chromenoxanthone pigment present in
Garcinia morella
Desr.seed coat extract.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C33H36O7
Net Charge
0
Average Mass
544.63470
Monoisotopic Mass
544.24610
InChI
InChI=1S/C33H36O7/c1-
17(2)
8-
9-
21-
27-
20(11-
12-
30(4,5)
38-
27)
25(35)
24-
26(36)
22-
14-
19-
15-
23-
31(6,7)
40-
32(29(19)
37,13-
10-
18(3)
16-
34)
33(22,23)
39-
28(21)
24/h8,10-
12,14,16,19,23,35H,9,13,15H2,1-
7H3/b18-
10-
/t19-
,23+,32+,33-
/m1/s1
InChIKey
COQAPWLZSHQTKA-MSDOJSJISA-N
SMILES
[H]
[C@@]
12C[C@@]
3([H]
)
C(C)
(C)
O[C@@]
(C\C=C(\C)
C=O)
(C1=O)
[C@]
31Oc3c(CC=C(C)
C)
c4OC(C)
(C)
C=Cc4c(O)
c3C(=O)
C1=C2
Roles Classification
Application
(s):
antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
morellin (
CHEBI:6995
)
has role
antineoplastic agent (
CHEBI:35610
)
morellin (
CHEBI:6995
)
is a
aldehyde (
CHEBI:17478
)
morellin (
CHEBI:6995
)
is a
cyclic ether (
CHEBI:37407
)
morellin (
CHEBI:6995
)
is a
cyclic ketone (
CHEBI:3992
)
morellin (
CHEBI:6995
)
is a
organic heterohexacyclic compound (
CHEBI:51914
)
morellin (
CHEBI:6995
)
is a
phenols (
CHEBI:33853
)
morellin (
CHEBI:6995
)
is a
polycyclic cage (
CHEBI:33640
)
Incoming
7-methoxydeoxymorellin (
CHEBI:66704
)
has functional parent
morellin (
CHEBI:6995
)
morellic acid (
CHEBI:66401
)
has functional parent
morellin (
CHEBI:6995
)
IUPAC Name
(2
Z
)-
4-
[(1
R
,3a
S
,5
S
,14a
S
)-
8-
hydroxy-
3,3,11,11-
tetramethyl-
13-
(3-
methylbut-
2-
en-
1-
yl)-
7,15-
dioxo-
3a,4,5,7-
tetrahydro-
3
H
,11
H
-
1,5-
methanofuro[3,4-
g
]pyrano[3,2-
b
]xanthen-
1-
yl]-
2-
methylbut-
2-
enal
Synonym
Source
Morellin
KEGG COMPOUND
Manual Xrefs
Databases
C00002967
KNApSAcK
C10085
KEGG COMPOUND
HMDB0030794
HMDB
View more database links
Registry Numbers
Types
Sources
11159084
Reaxys Registry Number
Reaxys
1183-12-6
CAS Registry Number
ChemIDplus
Citations
Types
Sources
15997152
PubMed citation
Europe PMC
17534879
PubMed citation
Europe PMC
4957368
PubMed citation
Europe PMC
6062424
PubMed citation
Europe PMC
8835458
PubMed citation
Europe PMC
Last Modified
04 August 2014