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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:41983 - 4'-epidoxorubicinium
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ChEBI Ontology
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ChEBI Name
4'-epidoxorubicinium
ChEBI ID
CHEBI:41983
Definition
An anthracycline cation resulting from the protonation of the amino group of 4'-epidoxorubicin.
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This entity has been manually annotated by the ChEBI Team.
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Molfile
Molfile
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Formula
C27H30NO11
Net Charge
+1
Average Mass
544.52720
Monoisotopic Mass
544.18134
InChI
InChI=1S/C27H29NO11/c1-
10-
22(31)
13(28)
6-
17(38-
10)
39-
15-
8-
27(36,16(30)
9-
29)
7-
12-
19(15)
26(35)
21-
20(24(12)
33)
23(32)
11-
4-
3-
5-
14(37-
2)
18(11)
25(21)
34/h3-
5,10,13,15,17,22,29,31,33,35-
36H,6-
9,28H2,1-
2H3/p+1/t10-
,13-
,15-
,17-
,22-
,27-
/m0/s1
InChIKey
AOJJSUZBOXZQNB-VTZDEGQISA-O
SMILES
COc1cccc2C(=O)
c3c(O)
c4C[C@]
(O)
(C[C@H]
(O[C@H]
5C[C@H]
([NH3+]
)
[C@@H]
(O)
[C@H]
(C)
O5)
c4c(O)
c3C(=O)
c12)
C(=O)
CO
ChEBI Ontology
Outgoing
4'-epidoxorubicinium (
CHEBI:41983
)
has functional parent
doxorubicin (
CHEBI:28748
)
4'-epidoxorubicinium (
CHEBI:41983
)
is a
anthracycline cation (
CHEBI:64678
)
4'-epidoxorubicinium (
CHEBI:41983
)
is conjugate base of
4'-epidoxorubicin (
CHEBI:47898
)
Incoming
4'-epidoxorubicin (
CHEBI:47898
)
is conjugate acid of
4'-epidoxorubicinium (
CHEBI:41983
)
IUPAC Name
(1
S
,3
S
)-
3,5,12-
trihydroxy-
3-
(hydroxyacetyl)-
10-
methoxy-
6,11-
dioxo-
1,2,3,4,6,11-
hexahydrotetracen-
1-
yl 3-
azaniumyl-
2,3,6-
trideoxy-
α-
L
-
arabino
-
hexopyranoside
Synonym
Source
4'-EPIDOXORUBICIN
PDBeChem
Manual Xref
Database
DM6
PDBeChem
View more database links
Last Modified
24 May 2012