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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:64816 - doxorubicin(1+)
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ChEBI Ontology
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ChEBI Name
doxorubicin(1+)
ChEBI ID
CHEBI:64816
Definition
An anthracycline cation that is the conjugate acid of doxorubicin, arising from protonation of the amino group; major species at pH 7.3.
Stars
This entity has been manually annotated by the ChEBI Team.
Submitter
Anne Morgat
Supplier Information
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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-TZSSRYMLSA-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
doxorubicin(1+) (
CHEBI:64816
)
is a
anthracycline cation (
CHEBI:64678
)
doxorubicin(1+) (
CHEBI:64816
)
is conjugate acid of
doxorubicin (
CHEBI:28748
)
Incoming
doxorubicin (
CHEBI:28748
)
is conjugate base of
doxorubicin(1+) (
CHEBI:64816
)
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
-
lyxo
-
hexopyranoside
Synonyms
Sources
doxorubicin
UniProt
doxorubicin cation
ChEBI
Registry Number
Type
Source
5898339
Reaxys Registry Number
Reaxys
Last Modified
19 June 2012