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CHEBI:58032 - anhydrotetracycline zwitterion
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ChEBI Name
anhydrotetracycline zwitterion
ChEBI ID
CHEBI:58032
Definition
Zwitterionic form of anhydrotetracycline arising from transfer of a proton from the 2-hydroxy to the tertiary amino group; major species at pH 7.3.
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This entity has been manually annotated by the ChEBI Team.
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Formula
C22H22N2O7
Net Charge
0
Average Mass
426.41930
Monoisotopic Mass
426.14270
InChI
InChI=1S/C22H22N2O7/c1-
8-
9-
5-
4-
6-
12(25)
13(9)
17(26)
14-
10(8)
7-
11-
16(24(2)
3)
18(27)
15(21(23)
30)
20(29)
22(11,31)
19(14)
28/h4-
6,11,16,25-
27,31H,7H2,1-
3H3,(H2,23,30)
/t11-
,16-
,22-
/m0/s1
InChIKey
CXCVEERYMJZMMM-DOCRCCHOSA-N
SMILES
[H][C@@]12Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@H]2[NH+](C)C
ChEBI Ontology
Outgoing
anhydrotetracycline zwitterion (
CHEBI:58032
)
is a
tertiary α-hydroxy ketone (
CHEBI:139592
)
anhydrotetracycline zwitterion (
CHEBI:58032
)
is a
zwitterion (
CHEBI:27369
)
anhydrotetracycline zwitterion (
CHEBI:58032
)
is tautomer of
anhydrotetracycline (
CHEBI:17146
)
Incoming
anhydrotetracycline (
CHEBI:17146
)
is tautomer of
anhydrotetracycline zwitterion (
CHEBI:58032
)
IUPAC Name
(1
S
,4a
S
,12a
S
)-
3-
carbamoyl-
1-
(dimethylammonio)-
4a,6,7-
trihydroxy-
11-
methyl-
4,5-
dioxo-
1,4,4a,5,12,12a-
hexahydrotetracen-
2-
olate
Synonym
Source
anhydrotetracycline
UniProt
Last Modified
06 February 2018